tag:blogger.com,1999:blog-25619086125113269742024-03-16T02:10:18.638+01:00Trends in ScienceMarcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.comBlogger93125tag:blogger.com,1999:blog-2561908612511326974.post-36296177182433510972021-09-06T09:32:00.006+02:002021-09-06T09:32:48.077+02:00Derivation of the second derivatives of PBE correlation<h2 style="text-align: left;"> Background</h2><div>In both my SSB-D (<a href="http://www.dx.doi.org/10.1063/1.3213193" target="_blank">DOI 10.1063/1.3213193</a>) and S12g (<a href="http://www.dx.doi.org/10.1016/j.cplett.2013.06.045" target="_blank">DOI 10.1016/j.cplett.2013.06.045</a>) functionals I started from the <a href="http://dx.doi.org/10.1103/PhysRevLett.77.3865" target="_blank">non-empirical PBE functional</a>, changing mostly the exchange part and adding <a href="http://www.dx.doi.org/10.1063/1.3382344" target="_blank">Grimme dispersion</a>. Recently however I started working on the correlation part as well, with interesting results (<i>unpublished data</i>).</div><h2 style="text-align: left;">The problem</h2><div>The code for the correlation part of PBE in ADF/AMS was computer generated, and hence incomprehensible. After writing the code, and checking it, I found differences with the results from the standard (computer generated) code, <b>for spin-polarized systems</b>. It turned out that there was a bug in the code:</div><blockquote><div><a href="https://www.scm.com/doc/ADF/Input/Vibrational_Spectroscopy.html#adf-key-analyticalfreq"><b>Bug PBEc</b> </a>The bug for analytical frequencies calculations of spin-polarized molecules using PBEc affects calculations with the exchange-correlation functionals PBE, OPBE, RPBE, revPBE, and S12g. This bug was introduced in ADF2006 and fixed in AMS2020.103. Analytical frequencies using LibXC were not affected. Workaround for older versions is to use numerical frequencies. For AMS2020 one should use AMS2020.103 or later. For ADF2019.3 one should use ADF2019.307.</div></blockquote><h2 style="text-align: left;">The solution</h2><div style="text-align: left;">The bug was solved, and the new comprehensible code is now the default. I have written all equations into <a href="https://www.marcelswart.eu/pdfs/PBEc_in_ADF.pdf" target="_blank">the following PDF document</a>, for those who are interested in the derivation of the formulas, and those who need to implement it in some other code. </div><h3 style="text-align: left;">Additional information</h3><div>The "Implementing the PBEc Hessian into ADF" document can be found <a href="https://www.marcelswart.eu/pdfs/PBEc_in_ADF.pdf" target="_blank">here</a>.</div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-76150727561585020512021-07-25T15:59:00.000+02:002021-07-25T15:59:05.491+02:00Using QUILD with the 2020/2021 versions of ADF/AMS<h2 style="text-align: left;"> Introduction</h2><div>The <a href="https://www.scm.com/doc/Quild/QUILD.html">QUILD program </a>(QUantum-regions Interconnected by Local Descriptions, <a href="http://www.dx.doi.org/10.1002/jcc.20834">JComputChem2008</a>) functions as a wrapper around ADF, DFTB, NEWMM, etc. and manages the geometry optimizations, transition-state searches, etc. using <a href="http://www.dx.doi.org/10.1002/qua.21049">strong-weak delocalized coordinates</a>. For a long time, QUILD has been shown to outperform ADF regarding convergence of geometry, because of the use of Geometry DIIS (GDIIS), special model Hessians that take into account the weight of the strong/weak coordinates, and other improvements.</div><h2 style="text-align: left;">AMS2020/2021</h2><div>A few years ago, <a href="https://www.scm.com">SCM</a> started to rearrange the whole setup, mimicking QUILD, but in a technically much nicer way. I.e. there is one driver, AMS (for Amsterdam Modeling Suite), that handles (like QUILD) all the different things to do (geometry optimization, TS search, PES scan, Molecular Dynamics simulations, etc.) with one input format. The different programs (ADF, BAND, DFTB, NewMM, ReaxFF, etc.) are now just subroutines to AMS, with all advantages this brings.</div><h2 style="text-align: left;">The problem</h2><div>In the past couple of years, I haven't had the time to update QUILD for use with AMS, although SCM did make sure that DFTB through AMS would be possible, so I thought that QUILD could not be used with the 2020/2021 versions in all aspects.</div><h2 style="text-align: left;">The solution</h2><div>I was wrong. QUILD and AMS2020/2021 are already fully compatible. This is the advantage of the QUILD setup, which has been made as flexible as possible from the start. So, the only thing that needs to be done, is to prepare the input properly, and then everything works normally.</div><h2 style="text-align: left;">The example</h2><div><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">#! /bin/bash</span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: white;">cat << eor > AMSinput.txt</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">Task SinglePoint</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">System</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> -> ATOMS</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> Charge 0</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">End</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">Properties</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> Gradients Yes</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">End</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">Engine ADF</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> Title MSXC Version 2021-04-08_18:32</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> Unrestricted Yes</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;"> SpinPolarization 0</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">`cat $MSXC/basis/tz2p`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">`cat $MSXC/xc/s12g`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">`cat $MSXC/cosmo/Acetonitrile`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">`cat $MSXC/2020/scf_normal`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">`cat $MSXC/2020/zora_scalar`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #ffa400;">EndEngine</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: white;">eor</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">$AMSBIN/quild << eor</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">Title This is a test</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="color: #04ff00;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">Geometry</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">End</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="color: #04ff00;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">Atoms</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">`cat $QSOLD/$QSNAME.angs`</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">End</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="color: #04ff00;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">QUILD</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;"> Description 1 AMS</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">INLINE AMSinput.txt</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;"> SubEnd</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">END</span></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="color: #04ff00;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></span></p>
<p style="background-color: rgba(0, 0, 0, 0.88); font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"><span style="color: #04ff00;">eor</span></span></p></div><div><span style="font-variant-ligatures: no-common-ligatures;"><br /></span></div><div>The lines in orange is the part that is specific for the type of subroutine you want to use (ADF, DFTB, etc.), while the lines in green are the QUILD specific ones.</div><h3 style="text-align: left;">PS</h3><div>This example is based on my automated <a href="https://www.marcelswart.eu/MSXC.pdf">MSXC input-handling system</a> but can be used without it without any problem. Just put at the lines which contain $MSXC the normal input for e.g. using the S12g functional (<span style="background-color: rgba(0, 0, 0, 0.88); caret-color: rgb(255, 164, 0); color: #ffa400; font-family: Monaco; font-size: 10px;">`cat $MSXC/xc/s12g`</span>).</div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-88916240061056057712021-05-28T16:01:00.005+02:002021-05-28T16:04:25.237+02:00Origin of the mysterious factor 2.6752 in COSMO<h2 style="text-align: left;"> Background</h2><div>In 2007, we reported on a sort of non-empirical approach to obtain solvent parameters in dielectric continuum models, in particular for use with COSMO in ADF (see also <a href="https://trends-in-science.blogspot.com/2020/03/cosmo-atomic-radii.html" rel="nofollow">this post</a> for how the atomic radii were obtained, for instance the value of 1.858 for Fe):</div><blockquote style="border: none; margin: 0px 0px 0px 40px; padding: 0px; text-align: left;"><div><p style="text-align: left;"><span style="font-size: x-small;">M. Swart, E. Rösler and F.M. Bickelhaupt<br />"Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution"<br />Eur. J. Inorg. Chem. 2007, 3646-3654<br /><a href="http://www.dx.doi.org/10.1002/ejic.200700228" rel="nofollow">DOI 10.1002/ejic.200700228</a></span></p></div></blockquote><div>with the specific formula R<sup>3</sup> = 2.6752*M/rho (here M is the molecular mass of the solvent [amu], and rho the macroscopic density [kg/l]).</div><h2 style="text-align: left;">Explanation</h2><div>This week I received a message from Eva Blokker from Amsterdam, asking me about the origin of this factor, and after helping her out, she kindly sent me a Excel sheet with all the conversion factors.</div><h2 style="text-align: left;">Conversion factors needed</h2><div>As usual, it is best to do all conversion in atomic units (m<sub>e</sub> = E<sub>h</sub> = a<sub>0</sub> = 4pi·eps<sub>0</sub> = 1).</div><div><ul style="text-align: left;"><li>From atomic mass unit (amu) to electron-mass (me): 1822.888486209 {F<sub>m</sub>}</li><li>Electron-mass (me): 9.1093837015E-31 kg</li><li>Bohr radius (a0): 0.529177210903E-10 m</li><li>Volume in atomic units [1L=1dm^3 => a0^3]: 6.74833449460E+27</li><li>Density in atomic units [kg/l => me/a0]: 162.6725982 {F<sub>r</sub>}</li><li>(4/3)*pi: 4.188790205 {F<sub>p</sub>}</li></ul><div>By combining all factors and formulas, one obtains easily 2.6752 = (1/F<sub>p</sub>)*F<sub>m</sub>/F<sub>r</sub></div></div><h2 style="text-align: left;">Acknowledgments</h2><div>Thank you Eva for the question and for the Excel sheet!</div><div><br /></div><div><br /></div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-85926118038871691822021-01-29T10:45:00.004+01:002021-01-29T10:45:33.913+01:00When is a book chapter an article?<p> One of the tasks as <a href="http://iqcc.udg.edu/wordpress/welcome/" target="_blank">Director</a> of the IQCC is quality control: ensure that the information on the <a href="http://iqcc.udg.edu/wordpress/" target="_blank">IQCC website</a> is up-to-date, consistent and easy to access. Apart from the ever-changing list of people working and studying within the institute, the list of current funding, the other constantly part is the list of publications. And here comes the most interesting issue of today:</p><h3 style="text-align: left;">When is a book chapter is chapter, and when can it be considered an article?</h3><p style="text-align: left;">At first sight, this seems an odd question, because why would a book chapter be considered as an article? It doesn't make sense. But in fact, this is what some "book series" / "journals" actually are. Even though they are books, with chapters, they count as journals in e.g. <a href="http://jcr.clarivate.com" target="_blank">Journal of Citation Reports</a> or <a href="https://www.scopus.com/sources" target="_blank">Scopus</a>; a good example is <i>Topics in Organometallic Chemistry</i> which is listed as journal in both JCR and Scopus.</p><div class="separator" style="clear: both; text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjmGGO7_BByG6UAG0MOoEktqOXKLgHAkeuU3LVJ4E4ebfbjMe44Nfz1kHjX_kfI1s5PX2xpaDBfmN8eQMsR3F_-MqY-6MISgrPF4lnnHHpJ8imr5fDXph6TP7KJHrJ8LuUco8kzFShyWzvJ/s964/Screenshot+2021-01-29+at+10.27.40.png" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="368" data-original-width="964" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjmGGO7_BByG6UAG0MOoEktqOXKLgHAkeuU3LVJ4E4ebfbjMe44Nfz1kHjX_kfI1s5PX2xpaDBfmN8eQMsR3F_-MqY-6MISgrPF4lnnHHpJ8imr5fDXph6TP7KJHrJ8LuUco8kzFShyWzvJ/s320/Screenshot+2021-01-29+at+10.27.40.png" width="320" /></a></div><br /><div class="separator" style="clear: both; text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiBr3Vx9cNRXo-_LkhPBx20FmHaSSCVjhRFj7r7TVy4CyAwqryQqxIYE-15HUSNPXL6tufJymCV_dB7g6xKjceywocJJgSCccCVKMjse6j7nkjdQqjWKMtxgJ60qbo6Cn1dL3zMej7imggJ/s795/Screenshot+2021-01-29+at+10.28.00.png" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="313" data-original-width="795" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiBr3Vx9cNRXo-_LkhPBx20FmHaSSCVjhRFj7r7TVy4CyAwqryQqxIYE-15HUSNPXL6tufJymCV_dB7g6xKjceywocJJgSCccCVKMjse6j7nkjdQqjWKMtxgJ60qbo6Cn1dL3zMej7imggJ/s320/Screenshot+2021-01-29+at+10.28.00.png" width="320" /></a></div><p style="text-align: left;">Nevertheless, CrossRef does not recognize the book chapter DOI as a journal article: instead it correctly identifies it as book chapter.</p><div class="separator" style="clear: both; text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEibuS4Rax7tW2OrlnmVrrtdroL2CQCbn7AlIfqx_ztTXDSqGyeQkuTfYTyoNgMKq8ly-GiTQLP_t-b0LodwRQUva3IIZTukfF1VJmhVaEBNqXMZXe1AJ8RUTsFhQgg4g1aK-yNXC_mE6dXj/s1009/Screenshot+2021-01-29+at+10.31.35.png" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="262" data-original-width="1009" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEibuS4Rax7tW2OrlnmVrrtdroL2CQCbn7AlIfqx_ztTXDSqGyeQkuTfYTyoNgMKq8ly-GiTQLP_t-b0LodwRQUva3IIZTukfF1VJmhVaEBNqXMZXe1AJ8RUTsFhQgg4g1aK-yNXC_mE6dXj/s320/Screenshot+2021-01-29+at+10.31.35.png" width="320" /></a></div><p style="text-align: left;">That leaves the question the same: when can a book chapter be considered a chapter, and when might it count as an article? Note that both <a href="http://www.researcherid.com/rid/A-5083-2008" target="_blank">Web of Science</a>, <a href="http://www.scopus.com/authid/detail.url?authorId=7005462279" target="_blank">Scopus</a> and <a href="https://app.dimensions.ai/details/entities/publication/author/ur.0725040340.97" target="_blank">Dimensions</a> include book chapters within the list of publications of researchers. Moreover, the citations to these are included in the total citations for the researcher.</p><p style="text-align: left;">Since the simplest thing (SIB, KISS [1]) to do is to just forget about chapters as being articles, that is the choice I have made recently, and consider my book chapter in <i>Top. Organomet. Chem.</i> as really just a book chapter in <i>New Directions in the Modeling of Organometallic Reactions</i> (A. LLedos, G. Ujaque; Eds.):</p><p>M. Swart, "Dealing with spin states in computational organometallic catalysis", In <i>New Directions in the Modeling of Organometallic Reactions</i>, A. LLedos, G. Ujaque (Eds.), Springer, <b>2020</b>; (Topics in Organometallic Chemistry Vol. 67); p. 191-226</p><p><a href="http://www.dx.doi.org/10.1007/3418_2020_49">www.dx.doi.org/10.1007/3418_2020_49</a></p><p style="text-align: left;"><br /></p><p style="text-align: left;"><b>References</b></p><p style="text-align: left;">[1] Simple Is Beautiful; Keep It Simple Stupid</p>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-74156460942639039972020-11-28T11:23:00.005+01:002020-11-28T12:20:05.931+01:00My pymol settings (pymolrc, pymolrc.py)<p> After playing with them for a long time, and struggling a bit because of the oddity of pymol that invented its own language (pymol command syntax) which is similar to Python (but not fully), I finally managed to get everything arranged such that it works without any problems. Once you have placed these files, the only thing you have to do when opening XYZ files with pymol is to type '<b><span style="font-family: courier; font-size: medium;">ms</span></b>', and magic will happen. See below for the contents of the files and let me know if you have questions/comments.</p><h1 style="text-align: left;">pymolrc</h1><p style="text-align: left;">The most important thing to realize is that pymol will search for a .pymolrc (notice the . in front of it) in your $HOME directory (I suppose under Windows it will also do so, but won't deal with that here since I don't have Windoze machines). This contains in my case:</p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">#_ feedback disable,all,everything</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">from pymol import cmd</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set antialias=2</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set seq_view, off</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set all_states=off</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set virtual_trackball, off</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set label_color, black</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set label_size, 16</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set label_font_id, 9</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set label_position,(0,1.5,0)</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set label_distance_digits, 3</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set bg_rgb, [1.0,1.0,1.0]</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set ray_opaque_background, 0</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set ray_trace_frames=true</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set movie_loop, 1</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set stick_radius, 0.2</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">set sphere_scale=0.2</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px; min-height: 14px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">alias ms, hide; show spheres; show sticks; set all_states, off; set ray_trace_frames=false;\</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> color atomic; color grey40, elem C; color gold, elem Fe; color cyan, elem Sc;\</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> set sphere_scale=0.25, elem N; set sphere_scale=0.4, elem Cu; set sphere_scale=0.4, elem Fe;\</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> set sphere_scale=0.4, elem Mn; set sphere_scale=0.4, elem Co; set sphere_scale=0.4, elem Ni;\</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> set sphere_scale=0.3, elem Sc; set sphere_scale=0.3, elem Zn; set sphere_scale=0.4, elem Pd;\</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> run ~/.pymolrc.py</span></p><h1 style="text-align: left;">pymolrc.py</h1><p style="text-align: left;">This part is the essential core business of setting things up correctly, because here you can run Python code normally. Similar to .pymolrc, this should be placed as .pymolrc.py (notice the dot in front) in your $HOME directory. In my case, I want to make pymol to create all bonds between transition-metals and coordinating ligands (which I roughly define as anything smaller than 2.6 Å).</p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;">for n in cmd.get_names("objects"):</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> elems = ['Cu', 'Fe', 'Co', 'Ni', 'Mn', 'Sc', 'Zn', 'Pd', 'Ru', 'Cr']</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> for el in elems:</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> atoms = cmd.get_model("elem "+el+" and "+n)</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> for at in atoms.atom:</span></p><p style="background-color: rgba(0, 0, 0, 0.88); color: white; font-family: Monaco; font-size: 10px; font-stretch: normal; line-height: normal; margin: 0px;"><span style="font-variant-ligatures: no-common-ligatures;"> cmd.bond("id "+str(at.index)+" and "+n,n+" and id "+str(at.index)+" around 2.6 and not elem H")</span></p><p style="text-align: left;">and that's it. Enjoy! </p>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-4090307419510580972020-08-04T16:50:00.009+02:002021-09-04T15:25:02.623+02:00The mystery of the disappearing internetWe are now living for >10 years in our lovely village, well-known for its ceramics, and the incompetence of one of the previous mayors (<font size="2"><i>building a new library that cannot be used because it is built too close to the road; using an economic-impulse program from Spanish government for <b>new</b> projects for an already existing one; and extending a contract for the water company </i><i>illegally and recklessly; all and all, probably this has cost us citizens, 3-4 million EUR, and more to come since the library needs to be taken down partially and rebuilt</i></font>). Up til this year we have had some issues sometimes with the internet/telephone connection, but not seriously; there are more issues with electricity network (<i><font size="2">that often falls away, sometimes for 2 seconds, sometimes 5 minutes, sometimes 5 hours</font></i>) or water (<i><font size="2">see above, no maintenance, so nothing unusual about pipes breaking down, and leaving parts or the whole village without water; or that the water is contaminated by fertilisers</font></i>).<h3 style="text-align: left;">The new situation</h3><div>Since end of June, the internet/telephone connection has been falling away several times, sometimes just a minute or two, but there are incidents of it being away for longer time:</div><div><ul style="text-align: left;"><li>25.06.2020, 10.18-11.11</li><li>28.06.2020, 12.47-15.23</li><li>28.06.2020, 19.09-21.40</li><li><b>02.07.2020, 14.30 => 03.07.2020, 13.01</b></li><li>22.07.2020, 21.39-22.00</li><li>04.08.2020, 10.30-15.17</li><li>07.09.2020, 17.12-08.09.2020, 07.33</li><li>25.10.2020, 07.22-10.36</li><li>25.01.2021, 16.55-17.55</li><li>03.02.2021, 12.27-13.57</li><li>05.07.2021, 17.03-17.53</li><li>03.09.2021, 19.20 => <b>04.09.2021, 15.25</b></li></ul>PS. June 2020: The worst thing is, nothing is mentioned about what is causing it. The first time was affecting the whole village, the one of July 2 even affecting the whole area, which seems to indicate that a cable was hit; and no backup route seems to be available. 🤦🏻♂️</div><div><br /></div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-84309126252858659662020-07-25T15:35:00.000+02:002020-07-25T15:35:39.927+02:00Filling in forms for EIN justification by Spanish ministry<h2 style="text-align: left;">Before you begin working on the form</h2><div>"Save As" on your local machine as HTML file, and add in its header:<div><font face="courier"><base href="https://sede.micinn.gob.es/justificaciones/"></font><div>Then you can actually work without time limit on it, without risk of losing the information in it because your session at the Ministry website ends. </div><div><b><br /></b></div><div><b>Note</b></div><div><ul style="text-align: left;"><li>The answers you put in will not be saved locally, so don't close the window until you are sure it has been saved properly at the Ministry web.</li><li>The answers you put in will be saved properly if you click "Guardar", and your Ministry web session is still valid. If not, just open a new Ministry session, and save again from your local window.</li></ul><h2 style="text-align: left;">Duplication</h2><div>The things asked for were already included in the application document.</div><div><div class="page" title="Page 10"><div class="layoutArea"><div class="column"><p><span style="background-color: yellow; font-family: Arial; font-size: 11pt; font-weight: 700;">Apartado E: INDICADORES</span></p><ol><li style="font-family: ArialMT; font-size: 11pt;"><p><span style="font-size: 11pt;">¿Ha solicitado como IP otros Proyectos de H2020? </span><span style="font-family: Arial; font-size: 11pt; font-weight: 700;">YES</span></p><ol style="list-style-type: lower-roman;"><li style="font-size: 11pt;"><p><span style="font-size: 11pt;">¿Cuántos proyectos individuales ha solicitado? <b>etc.</b></span></p></li></ol></li></ol></div></div></div></div><h2 style="text-align: left;">Things to look out for</h2><div>The form only wants to know about a very limited set of proposals.</div><div><br /></div><h2 class="subtitulo" style="border-bottom-color: rgb(59, 74, 120); border-bottom-style: solid; border-bottom-width: 1px; color: #3b4a78; font-family: arial, helvetica, sans-serif; font-size: 0.9em; margin: 0px 0px 10px;">Datos de las solicitudes presentadas en H2020 entre el 1 de enero de 2014 y el 31 de diciembre de 2018, aunque no hayan sido aprobadas y financiadas.</h2><div class="campos" style="clear: both; font-family: verdana, arial, helvetica, sans-serif; margin: 2px 8px 2px 0px;"><label id="label2433116151" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿Cuántas solicitudes ha presentado en H2020 entre el 1 de enero de 2014 y el 31 de diciembre de 2018? Aunque no hayan sido aprobadas y financiadas. (*)</label><input id="tagNumerico_respuestaNumerica(2433116151)" name="tagNumerico_respuestaNumerica(2433116151)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: verdana, arial, helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="0" /></div><div><br /></div><div>Note: although it does not say so, this excludes half or more of the H2020 projects that you could apply for. These are asked for later ("en otros programas europeos no contemplados en esta actuación"):</div><div><br /></div><div><h2 class="subtitulo" style="border-bottom-color: rgb(59, 74, 120); border-bottom-style: solid; border-bottom-width: 1px; color: #3b4a78; font-family: arial, helvetica, sans-serif; font-size: 0.9em; margin: 0px 0px 10px;">Datos de las solicitudes presentadas entre el 1 de enero de 2014 y el 31 de diciembre de 2018 en otros programas europeos no contemplados en esta actuación (por ejemplo, EUREKA, LIFE, INTERREG, ERANET, JTI, COST, PRIMA, etc.), aunque no hayan sido aprobadas y financiadas.</h2><div class="campos" style="clear: both; font-family: verdana, arial, helvetica, sans-serif; margin: 2px 8px 2px 0px;"><label id="label2433120251" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿Cuántas solicitudes ha presentado entre el 1 de enero de 2014 y el 31 de diciembre de 2018 en otros programas europeos no contemplados en esta actuación? Aunque no hayan sido aprobadas y financiadas. (*)</label><input id="tagNumerico_respuestaNumerica(2433120251)" name="tagNumerico_respuestaNumerica(2433120251)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: verdana, arial, helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="0" /></div></div><h2 style="text-align: left;">Facepalm</h2><div>The Ministry has lost track of their own projects/proposals.</div><div><br /></div><div><h2 class="subtitulo" style="border-bottom-color: rgb(59, 74, 120); border-bottom-style: solid; border-bottom-width: 1px; color: #3b4a78; font-family: Arial, Helvetica, sans-serif; font-size: 0.9em; margin: 0px 0px 10px;">Datos de los proyectos aprobados y financiados en los que ha participado entre el 1 de enero de 2014 y el 31 de diciembre de 2018 en el Plan Estatal de I+D+i (gestionadas por el Centro de Desarrollo Tecnológico e Industrial, el Instituto de Salud Carlos III y la Agencia Estatal de Investigación).</h2><h2 class="subtitulo" style="border-bottom-color: rgb(59, 74, 120); border-bottom-style: solid; border-bottom-width: 1px; color: #3b4a78; font-family: Arial, Helvetica, sans-serif; font-size: 0.9em; margin: 0px 0px 10px;"><div class="campos" style="caret-color: rgb(0, 0, 0); clear: both; color: black; font-family: Verdana, Arial, Helvetica, sans-serif; font-weight: normal; margin: 2px 8px 2px 0px;"><label id="label2433125951" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿En cuántos proyectos aprobados y financiados ha participado entre el 1 de enero de 2014 y el 31 de diciembre de 2018 en el Plan Estatal de I+D+i? (*)</label><input id="tagNumerico_respuestaNumerica(2433125951)" name="tagNumerico_respuestaNumerica(2433125951)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="0" /></div></h2></div></div></div></div><h2 style="text-align: left;">Inconsistent</h2><div>The Ministry gives grades as A, B, C (I suppose, I've only received A's).</div><div><div class="page" title="Page 1"><div class="layoutArea"><div class="column"><p><span style="font-family: Tahoma; font-size: 9pt;">La propuesta a su solicitud de ayuda para el proyecto de investigación de referencia </span><span style="font-family: "Tahoma,Bold"; font-size: 9pt;">CTQ2017-87392-P </span><span style="font-family: Tahoma; font-size: 9pt;">ha recibido la calificación </span><span style="font-family: "Tahoma,Bold"; font-size: 9pt;">A</span><span style="font-family: Tahoma; font-size: 9pt;">.</span></p></div></div></div></div><p style="text-align: left;">However, the form expects a numerical response:</p><p style="text-align: left;"><font face="courier"><input type="text" name="tagNumerico_respuestaNumerica(2433119751)" ..</font></p><h2 style="text-align: left;">Essentials</h2><div>The only part that is relevant for the justification of the EIN projects is actually at the end and consists of 4 questions:</div><div><br /></div><div><h2 class="subtitulo" style="border-bottom-color: rgb(59, 74, 120); border-bottom-style: solid; border-bottom-width: 1px; color: #3b4a78; font-family: Arial, Helvetica, sans-serif; font-size: 0.9em; margin: 0px 0px 10px;">Autoevaluación del estado actual de desarrollo de las actividades comprometidas en el apartado B: CALIDAD Y VIABILIDAD DE LA PROPUESTA de la memoria de solicitud.</h2><div class="campos" style="clear: both; margin: 2px 8px 2px 0px;"><label id="label2433128151" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿Cuál es el porcentaje de cumplimiento de los objetivos comprometidos? (media aritmética del porcentaje de cumplimiento de cada una de las actividades relacionadas en la memoria de solicitud) (*)</label><input id="tagNumerico_respuestaNumerica(2433128151)" name="tagNumerico_respuestaNumerica(2433128151)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="25" /></div><div class="campos" style="clear: both; margin: 2px 8px 2px 0px;"><label id="label2433128251" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿Cuál es el porcentaje de cumplimiento de la metodología establecida para la viabilidad de la actuación? (media aritmética del porcentaje de cumplimiento de cada una de las actividades relacionadas en la memoria de solicitud) (*)</label><input id="tagNumerico_respuestaNumerica(2433128251)" name="tagNumerico_respuestaNumerica(2433128251)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="0" /></div><div class="campos" style="clear: both; margin: 2px 8px 2px 0px;"><label id="label2433128351" style="display: block; font-size: 0.7em; margin-top: 10px;"><br />¿Cuál es el porcentaje de ejecución del presupuesto financiable de la actuación? (*)</label><input id="tagNumerico_respuestaNumerica(2433128351)" name="tagNumerico_respuestaNumerica(2433128351)" style="background-color: white; border: 1px solid rgb(107, 123, 132); font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 0.7em; margin: 1px 3px 4px 0px; padding-left: 4px; text-align: right;" type="text" value="10" /></div><div class="campos" style="clear: both; margin: 2px 8px 2px 0px;"><br class="Apple-interchange-newline" /></div></div><div><br /></div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-47685457064902903172020-07-22T21:18:00.002+02:002020-07-22T21:18:58.031+02:00Scientific publishing remains firmly tied to hybrid journals (Update on: "Impact of Plan-S on European Research in 10 scientific disciplines")<h3 style="text-align: left;">Background</h3>Two years ago I posted <a href="https://trends-in-science.blogspot.com/2018/11/impact-of-plan-s-on-european-research.html">an item on "Impact of Plan-S on European Research in 10 scientific disciplines"</a> where I had looked at 10 different scientific disciplines, and showed that for those ten fields of science, only <u>2-4% of the relevant journals</u>[1] in that field were open-access journals[2], and hence compliant with Plan S (t<i>he version at that time, which has since then changed and now <a href="https://www.coalition-s.org/guidance-on-the-implementation-of-plan-s/">includes explicitly a route [Subscription venues (repository route)] with pre-print servers or VSNU/IDEA deals to be able to publish in hybrid journals</a></i>).<div><br /><h3 style="text-align: left;">Update</h3><div>Two years onwards it's time for an update. Therefore, this week I have gathered the latest data, for <b>229 categories</b> in scientific disciplines that cover all areas of Natural Sciences, Engineering, Social Sciences, Economy, Management Studies, Life Sciences, Law, Humanities, Medicine, etc. Unlike 2018, now I took directly the information from <a href="http://jcr.clarivate.com/">Journal Citation Reports</a> to distinguish Open Access journals from non-OA journals. </div><div>Overall, out of the 12838 journals listed in JCR (2019 edition), <b>only 1725 were classified as OA</b> (13.4 %). Among the different categories there are huge differences. <b>TROPICAL MEDICINE</b> tops the list with 13 of its 23 journals (57%) being #OA, followed by 18 categories with >25%. 116 out of the 229 categories have 10% or less of their list of journals in #OA, and there are 17 categories[3] that even have zero(!) of their journals being #OA.</div><div>The full list of 229 categories is given below.</div><div><ul style="text-align: left;"><li><b><i><font color="#800180" face="courier" size="1" style="background-color: white;">CATEGORY [total number of journals; number of #OA journals; percentage]</font></i></b></li><li><span style="background-color: white;"><font color="#800180" face="courier">ACOUSTICS [32; 3; 9.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AGRICULTURAL ECONOMICS & POLICY [21; 5; 23.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AGRICULTURAL ENGINEERING [13; 3; 23.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AGRICULTURE, DAIRY & ANIMAL SCIENCE [63; 17; 27.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AGRICULTURE, MULTIDISCIPLINARY [58; 15; 25.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AGRONOMY [91; 23; 25.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ALLERGY [28; 6; 21.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ANATOMY & MORPHOLOGY [21; 1; 4.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ANDROLOGY [8; 3; 37.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ANESTHESIOLOGY [32; 3; 9.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ANTHROPOLOGY [90; 5; 5.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AREA STUDIES [77; 4; 5.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ASTRONOMY & ASTROPHYSICS [68; 9; 13.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AUDIOLOGY & SPEECH-LANGUAGE PATHOLOGY [27; 2; 7.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">AUTOMATION & CONTROL SYSTEMS [63; 6; 9.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BEHAVIORAL SCIENCES [52; 6; 11.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIOCHEMICAL RESEARCH METHODS [77; 12; 15.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIOCHEMISTRY & MOLECULAR BIOLOGY [297; 39; 13.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIODIVERSITY CONSERVATION [59; 19; 32.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIOLOGY [93; 20; 21.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIOPHYSICS [71; 2; 2.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BIOTECHNOLOGY & APPLIED MICROBIOLOGY [156; 25; 16.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BUSINESS [152; 9; 5.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">BUSINESS, FINANCE [108; 3; 2.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CARDIAC & CARDIOVASCULAR SYSTEMS [138; 20; 14.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CELL & TISSUE ENGINEERING [29; 12; 41.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CELL BIOLOGY [195; 37; 19.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, ANALYTICAL [86; 8; 9.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, APPLIED [71; 5; 7.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, INORGANIC & NUCLEAR [45; 4; 8.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, MEDICINAL [61; 6; 9.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, MULTIDISCIPLINARY [177; 31; 17.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, ORGANIC [57; 5; 8.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CHEMISTRY, PHYSICAL [159; 10; 6.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CLINICAL NEUROLOGY [204; 23; 11.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMMUNICATION [92; 5; 5.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE [136; 9; 6.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, CYBERNETICS [22; 1; 4.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, HARDWARE & ARCHITECTURE [53; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, INFORMATION SYSTEMS [156; 13; 8.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS [109; 5; 4.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, SOFTWARE ENGINEERING [108; 3; 2.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">COMPUTER SCIENCE, THEORY & METHODS [108; 2; 1.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CONSTRUCTION & BUILDING TECHNOLOGY [63; 5; 7.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CRIMINOLOGY & PENOLOGY [69; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CRITICAL CARE MEDICINE [36; 3; 8.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CRYSTALLOGRAPHY [26; 3; 11.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">CULTURAL STUDIES [45; 1; 2.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">DEMOGRAPHY [29; 2; 6.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">DENTISTRY, ORAL SURGERY & MEDICINE [91; 9; 9.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">DERMATOLOGY [68; 9; 13.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">DEVELOPMENT STUDIES [41; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">DEVELOPMENTAL BIOLOGY [41; 4; 9.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ECOLOGY [168; 27; 16.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ECONOMICS [371; 24; 6.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">EDUCATION & EDUCATIONAL RESEARCH [263; 15; 5.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">EDUCATION, SCIENTIFIC DISCIPLINES [41; 3; 7.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">EDUCATION, SPECIAL [42; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ELECTROCHEMISTRY [27; 2; 7.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">EMERGENCY MEDICINE [31; 6; 19.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENDOCRINOLOGY & METABOLISM [143; 23; 16.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENERGY & FUELS [112; 16; 14.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, AEROSPACE [31; 2; 6.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, BIOMEDICAL [87; 11; 12.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, CHEMICAL [143; 17; 11.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, CIVIL [134; 8; 6.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, ELECTRICAL & ELECTRONIC [266; 22; 8.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, ENVIRONMENTAL [53; 1; 1.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, GEOLOGICAL [39; 1; 2.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, INDUSTRIAL [48; 1; 2.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, MANUFACTURING [50; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, MARINE [14; 2; 14.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, MECHANICAL [130; 8; 6.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, MULTIDISCIPLINARY [91; 13; 14.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, OCEAN [14; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENGINEERING, PETROLEUM [19; 2; 10.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENTOMOLOGY [101; 13; 12.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENVIRONMENTAL SCIENCES [265; 35; 13.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ENVIRONMENTAL STUDIES [123; 8; 6.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ERGONOMICS [16; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ETHICS [55; 7; 12.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ETHNIC STUDIES [20; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">EVOLUTIONARY BIOLOGY [50; 8; 16.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">FAMILY STUDIES [47; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">FISHERIES [53; 8; 15.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">FOOD SCIENCE & TECHNOLOGY [139; 21; 15.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">FORESTRY [68; 13; 19.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GASTROENTEROLOGY & HEPATOLOGY [88; 13; 14.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GENETICS & HEREDITY [177; 43; 24.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GEOCHEMISTRY & GEOPHYSICS [85; 8; 9.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GEOGRAPHY [84; 7; 8.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GEOGRAPHY, PHYSICAL [50; 9; 18.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GEOLOGY [47; 12; 25.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GEOSCIENCES, MULTIDISCIPLINARY [200; 42; 21.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GERIATRICS & GERONTOLOGY [51; 10; 19.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GERONTOLOGY [36; 1; 2.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY [49; 6; 12.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HEALTH CARE SCIENCES & SERVICES [102; 22; 21.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HEALTH POLICY & SERVICES [87; 17; 19.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HEMATOLOGY [76; 8; 10.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HISTORY [100; 5; 5.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HISTORY & PHILOSOPHY OF SCIENCE [111; 4; 3.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HISTORY OF SOCIAL SCIENCES [34; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HORTICULTURE [36; 7; 19.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">HOSPITALITY, LEISURE, SPORT & TOURISM [56; 1; 1.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">IMAGING SCIENCE & PHOTOGRAPHIC TECHNOLOGY [27; 2; 7.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">IMMUNOLOGY [158; 33; 20.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INDUSTRIAL RELATIONS & LABOR [30; 1; 3.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INFECTIOUS DISEASES [93; 26; 28.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INFORMATION SCIENCE & LIBRARY SCIENCE [87; 6; 6.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INSTRUMENTS & INSTRUMENTATION [64; 14; 21.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INTEGRATIVE & COMPLEMENTARY MEDICINE [28; 5; 17.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">INTERNATIONAL RELATIONS [95; 3; 3.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">LAW [154; 4; 2.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">LIMNOLOGY [22; 3; 13.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">LINGUISTICS [187; 9; 4.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">LOGIC [21; 1; 4.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MANAGEMENT [226; 9; 4.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MARINE & FRESHWATER BIOLOGY [106; 13; 12.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, BIOMATERIALS [38; 4; 10.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, CERAMICS [28; 6; 21.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, CHARACTERIZATION & TESTING [33; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, COATINGS & FILMS [21; 1; 4.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, COMPOSITES [26; 1; 3.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, MULTIDISCIPLINARY [314; 47; 15.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, PAPER & WOOD [21; 2; 9.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATERIALS SCIENCE, TEXTILES [24; 4; 16.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATHEMATICAL & COMPUTATIONAL BIOLOGY [59; 16; 27.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATHEMATICS [324; 26; 8.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATHEMATICS, APPLIED [260; 19; 7.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MATHEMATICS, INTERDISCIPLINARY APPLICATIONS [106; 8; 7.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MECHANICS [136; 8; 5.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICAL ETHICS [16; 4; 25.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICAL INFORMATICS [27; 6; 22.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICAL LABORATORY TECHNOLOGY [29; 4; 13.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICINE, GENERAL & INTERNAL [165; 53; 32.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICINE, LEGAL [16; 1; 6.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MEDICINE, RESEARCH & EXPERIMENTAL [138; 38; 27.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">METALLURGY & METALLURGICAL ENGINEERING [79; 10; 12.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">METEOROLOGY & ATMOSPHERIC SCIENCES [93; 32; 34.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MICROBIOLOGY [135; 30; 22.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MICROSCOPY [10; 1; 10.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MINERALOGY [30; 1; 3.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MINING & MINERAL PROCESSING [21; 4; 19.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MULTIDISCIPLINARY SCIENCES [71; 24; 33.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">MYCOLOGY [29; 6; 20.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NANOSCIENCE & NANOTECHNOLOGY [103; 20; 19.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NEUROIMAGING [14; 1; 7.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NEUROSCIENCES [271; 52; 19.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NUCLEAR SCIENCE & TECHNOLOGY [34; 4; 11.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NURSING [244; 13; 5.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">NUTRITION & DIETETICS [89; 16; 18.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OBSTETRICS & GYNECOLOGY [82; 5; 6.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OCEANOGRAPHY [66; 10; 15.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ONCOLOGY [244; 54; 22.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OPERATIONS RESEARCH & MANAGEMENT SCIENCE [83; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OPHTHALMOLOGY [60; 10; 16.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OPTICS [97; 20; 20.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ORNITHOLOGY [28; 3; 10.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ORTHOPEDICS [82; 18; 22.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">OTORHINOLARYNGOLOGY [42; 6; 14.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PALEONTOLOGY [55; 7; 12.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PARASITOLOGY [39; 16; 41.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PATHOLOGY [78; 11; 14.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PEDIATRICS [128; 11; 8.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PERIPHERAL VASCULAR DISEASE [65; 5; 7.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHARMACOLOGY & PHARMACY [270; 41; 15.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, APPLIED [154; 18; 11.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, ATOMIC, MOLECULAR & CHEMICAL [37; 5; 13.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, CONDENSED MATTER [69; 4; 5.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, FLUIDS & PLASMAS [34; 2; 5.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, MATHEMATICAL [55; 2; 3.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, MULTIDISCIPLINARY [85; 12; 14.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, NUCLEAR [19; 3; 15.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSICS, PARTICLES & FIELDS [29; 9; 31.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PHYSIOLOGY [81; 7; 8.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PLANT SCIENCES [234; 50; 21.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">POLITICAL SCIENCE [180; 7; 3.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">POLYMER SCIENCE [89; 8; 9.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PRIMARY HEALTH CARE [19; 6; 31.6%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHIATRY [296; 38; 12.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY [77; 3; 3.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, APPLIED [84; 2; 2.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, BIOLOGICAL [13; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, CLINICAL [131; 7; 5.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, DEVELOPMENTAL [77; 1; 1.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, EDUCATIONAL [60; 1; 1.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, EXPERIMENTAL [87; 5; 5.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, MATHEMATICAL [13; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, MULTIDISCIPLINARY [138; 18; 13.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, PSYCHOANALYSIS [13; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PSYCHOLOGY, SOCIAL [64; 2; 3.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PUBLIC ADMINISTRATION [48; 2; 4.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">PUBLIC, ENVIRONMENTAL & OCCUPATIONAL HEALTH [363; 96; 26.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">QUANTUM SCIENCE & TECHNOLOGY [17; 4; 23.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">RADIOLOGY, NUCLEAR MEDICINE & MEDICAL IMAGING [133; 20; 15.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">REGIONAL & URBAN PLANNING [39; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">REHABILITATION [139; 10; 7.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">REMOTE SENSING [30; 4; 13.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">REPRODUCTIVE BIOLOGY [29; 2; 6.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">RESPIRATORY SYSTEM [64; 15; 23.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">RHEUMATOLOGY [32; 7; 21.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ROBOTICS [28; 4; 14.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIAL ISSUES [44; 3; 6.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIAL SCIENCES, BIOMEDICAL [45; 3; 6.7%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIAL SCIENCES, INTERDISCIPLINARY [108; 11; 10.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIAL SCIENCES, MATHEMATICAL METHODS [51; 3; 5.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIAL WORK [44; 1; 2.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOCIOLOGY [150; 6; 4.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SOIL SCIENCE [38; 5; 13.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SPECTROSCOPY [42; 3; 7.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SPORT SCIENCES [85; 12; 14.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">STATISTICS & PROBABILITY [124; 1; 0.8%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SUBSTANCE ABUSE [56; 7; 12.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">SURGERY [210; 15; 7.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TELECOMMUNICATIONS [90; 9; 10.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">THERMODYNAMICS [61; 5; 8.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TOXICOLOGY [92; 12; 13.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TRANSPLANTATION [24; 1; 4.2%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TRANSPORTATION [37; 3; 8.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TRANSPORTATION SCIENCE & TECHNOLOGY [36; 4; 11.1%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">TROPICAL MEDICINE [23; 13; 56.5%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">URBAN STUDIES [42; 1; 2.4%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">UROLOGY & NEPHROLOGY [85; 17; 20.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">VETERINARY SCIENCES [142; 26; 18.3%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">VIROLOGY [37; 7; 18.9%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">WATER RESOURCES [94; 16; 17.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">WOMENS STUDIES [45; 0; 0.0%]</font></span></li><li><span style="background-color: white;"><font color="#800180" face="courier">ZOOLOGY [168; 31; 0.2%]</font></span></li></ul></div><div><h3 style="text-align: left;"><br /></h3><h3 style="text-align: left;">References</h3><div>[1] The <a href="http://jcr.clarivate.com/">Journal Citation Reports</a> of Clarivate (previously Thompson-Reuters) keeps track of the most relevant journals for >200 categories in scientific disciplines, which typically have between 40 and 100 journals for each category (minimum 13, maximum 363).</div><div>[2] In 2018, the definition of OA-journals was based on whether they were listed in the <a href="http://www.doaj.org/">Directory of Open Access Journals (DOAJ)</a>.</div></div><div>[3] The 17 categories with 0 of their journals being #OA:</div><div><ul style="text-align: left;"><li></li><li>COMPUTER SCIENCE, HARDWARE & ARCHITECTURE [53; 0; 0.0%]</li><li>CRIMINOLOGY & PENOLOGY [69; 0; 0.0%]</li><li>DEVELOPMENT STUDIES [41; 0; 0.0%]</li><li>EDUCATION, SPECIAL [42; 0; 0.0%]</li><li>ENGINEERING, MANUFACTURING [50; 0; 0.0%]</li><li>ENGINEERING, OCEAN [14; 0; 0.0%]</li><li>ERGONOMICS [16; 0; 0.0%]</li><li>ETHNIC STUDIES [20; 0; 0.0%]</li><li>FAMILY STUDIES [47; 0; 0.0%]</li><li>HISTORY OF SOCIAL SCIENCES [34; 0; 0.0%]</li><li>MATERIALS SCIENCE, CHARACTERIZATION & TESTING [33; 0; 0.0%]</li><li>OPERATIONS RESEARCH & MANAGEMENT SCIENCE [83; 0; 0.0%]</li><li>PSYCHOLOGY, BIOLOGICAL [13; 0; 0.0%]</li><li>PSYCHOLOGY, MATHEMATICAL [13; 0; 0.0%]</li><li>PSYCHOLOGY, PSYCHOANALYSIS [13; 0; 0.0%]</li><li>REGIONAL & URBAN PLANNING [39; 0; 0.0%]</li><li>WOMENS STUDIES [45; 0; 0.0%]</li></ul></div></div>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-19196053222538657322020-03-22T18:37:00.003+01:002021-05-28T16:01:30.417+02:00COSMO Atomic radiiFollowing a discussion on the ADF mailing list, where the origin of the atomic radii used within ADF with COSMO was asked for, here is a short description.<br />
<br />
It all started with a preliminary report in the SuppInfo of<br />
<blockquote class="tr_bq">
R.S. Bon, B. van Vliet, N.E. Sprenkels, R.F. Schmitz, F.J.J. de Kanter, C.V. Stevens, M. Swart, F.M. Bickelhaupt, M.B. Groen and R.V.A. Orru<br />"Multicomponent Synthesis of 2-Imidazolines"<br /><i>J. Org. Chem.</i> <b>2005</b>, <i>70</i>, 3542-3553<br /><a href="http://www.dx.doi.org/10.1021/jo050132g">http://www.dx.doi.org/10.1021/jo050132g</a></blockquote>
where we tested an approach towards "non-empirical" choice of atomic radii. This was extended for the whole periodic table in<br />
<blockquote class="tr_bq">
M. Swart, E. Rösler and F.M. Bickelhaupt<br />"Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution"<br /><i>Eur. J. Inorg. Chem.</i> <b>2007</b>, 3646-3654<br /><a href="http://www.dx.doi.org/10.1002/ejic.200700228">http://www.dx.doi.org/10.1002/ejic.200700228</a> </blockquote>
where we used scaled MM3 radii (Allinger et al. <i>J. Mol. Str. (Theochem)</i> <b>1994</b>, <i>312</i>, 69-83). The scaling was necessary because of the form of the repulsion force field used in MM3, leading to a scaling factor 0.8333 (5/6).<br />
<br />
Not all elements were included in the MM3 data, which was the origin for the question to the ADF mailing list (Berkelium was one of the elements that was absent). Fortunately, Santiago Alvarez reported in 2013 a new list of van der Waals radii for almost the complete Periodic Table.<br />
<blockquote class="tr_bq">
S. Alvarez<br />"A cartography of the van der Waals territories"<br /><i>Dalton Trans.</i> <b>2013</b>, <i>42</i>, 8617-8636<br /><a href="http://www.dx.doi.org/10.1039/c3dt50599e">http://www.dx.doi.org/10.1039/c3dt50599e</a></blockquote>
This was followed one year later by a report on the vdW radii for noble gases.<br />
<blockquote class="tr_bq">
J. Vogt, S. Alvarez<br />"van der Waals Radii of Noble Gases"<br /><i>Inorg. Chem. </i><b>2014</b>, <i>53</i>, 9260-9266</blockquote>
For completeness sake, the full list of scaled MM3 radii for the elements is given below (in Å, angstrom), together with Alvarez's values in brackets []; the Alvarez values are in general larger (except for hydrogen). One should be careful when using the latter values within COSMO calculations in ADF, whose parameters of the solvent radius etc have been obtained with the scaled MM3 radii.<br />
<blockquote class="tr_bq">
<span style="font-family: Courier New, Courier, monospace; font-size: x-small;"> </span><span style="font-family: Courier New, Courier, monospace; font-size: medium;"> H 1.350<br /> He 1.275<br /> Li 2.125<br /> Be 1.858<br /> B 1.792<br /> C 1.700<br /> N 1.608<br /> O 1.517<br /> F 1.425<br /> Ne 1.333<br /> Na 2.250<br /> Mg 2.025<br /> Al 1.967<br /> Si 1.908<br /> P 1.850<br /> S 1.792<br /> Cl 1.725<br /> Ar 1.658<br /> K 2.575<br /> Ca 2.342<br /> Sc 2.175<br /> Ti 1.992<br /> V 1.908<br /> Cr 1.875<br /> Mn 1.867<br /> Fe 1.858<br /> Co 1.858<br /> Ni 1.850<br /> Cu 1.883<br /> Zn 1.908<br /> Ga 2.050<br /> Ge 2.033<br /> As 1.967<br /> Se 1.908<br /> Br 1.850<br /> Kr 1.792<br /> Rb 2.708<br /> Sr 2.500<br /> Y 2.258<br /> Zr 2.117<br /> Nb 2.025<br /> Mo 1.992<br /> Tc 1.967<br /> Ru 1.950<br /> Rh 1.950<br /> Pd 1.975<br /> Ag 2.025<br /> Cd 2.083<br /> In 2.200<br /> Sn 2.158<br /> Sb 2.100<br /> Te 2.033<br /> I 1.967<br /> Xe 1.900<br /> Cs 2.867<br /> Ba 2.558<br /> La 2.317<br /> Ce 2.283<br /> Pr 2.275<br /> Nd 2.275<br /> Pm 2.267<br /> Sm 2.258<br /> Eu 2.450<br /> Gd 2.258<br /> Tb 2.250<br /> Dy 2.242<br /> Ho 2.225<br /> Er 2.225<br /> Tm 2.225<br /> Yb 2.325<br /> Lu 2.208<br /> Hf 2.108<br /> Ta 2.025<br /> W 1.992<br /> Re 1.975<br /> Os 1.958<br /> Ir 1.967<br /> Pt 1.992<br /> Au 2.025<br /> Hg 2.108<br /> Tl 2.158<br /> Pb 2.283<br /> Bi 2.217<br /> Po 2.158<br /> At 2.092<br /> Rn 2.025<br /> Fr 3.033<br /> Ra 2.725<br /> Ac 2.567<br /> Th 2.283<br /> Pa 2.200<br /> U 2.100<br /> Np 2.100<br /> Pu 2.100</span></blockquote>
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Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-28801096025633905082018-11-04T13:23:00.000+01:002018-11-04T13:29:42.603+01:00Impact of Plan-S on European Research in 10 scientific disciplinesA few weeks ago <a href="https://trends-in-science.blogspot.com/2018/09/impact-of-plan-s-on-chemistry-research.html" target="_blank">I posted already the troubling current situation for Chemistry,</a> where out of 553 journals listed in <i><a href="http://ipscience-help.thomsonreuters.com/incitesLiveJCR/overviewGroup/overviewJCR.html" target="_blank">Journal Citation Reports</a> </i>only 48 journals[1] are included in the <a href="http://www.doaj.org/" target="_blank"><i>Directory of Open Access Journals</i> (DOAJ)</a>, and only 11 were known to me (<b>i.e. 2.0%</b>).<br />
<br />
Today I add the same analysis for nine more fields in scientific research (Bio, CompSci, Engin, Math, MatSci, Med, Phys, Psych, Social)[2][3], with similar results. <u>Out of the total of 4773 journals listed in JCR for these disciplines, only 399 are listed in DOAJ (8.4%)</u>.<br />
<br />
Within the field of Chemistry, the majority of the 48 JCR/DOAJ journals were not known to me, and often included local/national journals. Assuming that the same holds for the other disciplines, and using a conservative estimate for this proportion of unknown journals (at least half), one comes to the conclusion that <b>for the ten fields of science listed below, only ca. 2-4% of scientific journals is currently compliant with Plan S</b>.<br />
<br />
<hr />
<table>
<tbody>
<tr>
<th width="40%">Field</th>
<th width="30%">Nr. in JCR</th>
<th width="30%">Nr. in DOAJ</th>
</tr>
<tr>
<td>Bio</td>
<td>650</td>
<td>89 (13.7%) </td>
</tr>
<tr>
<td>Chem </td>
<td>553 </td>
<td>48 (8.7%)**</td>
</tr>
<tr>
<td>CompSci</td>
<td>495</td>
<td>22 (4.4%) </td>
</tr>
<tr>
<td>Engin</td>
<td>401</td>
<td>22 (5.5%) </td>
</tr>
<tr>
<td>Math</td>
<td>550 </td>
<td>24 (4.4%) </td>
</tr>
<tr>
<td>MatSci</td>
<td>454</td>
<td>44 (9.7%) </td>
</tr>
<tr>
<td>Med</td>
<td>360</td>
<td>74 (20.6%) </td>
</tr>
<tr>
<td>Phys</td>
<td>395</td>
<td>32 (8.1%) </td>
</tr>
<tr>
<td>Psych</td>
<td>529</td>
<td>25 (4.7%) </td>
</tr>
<tr>
<td>Social</td>
<td>386</td>
<td>19 (4.9%) </td>
</tr>
<tr>
<td><b>TOTAL</b></td>
<td><b>4773</b></td>
<td><b>399 (8.4%) </b></td>
</tr>
</tbody></table>
<hr />
** Out of these 48, only 11 were known to me (ca. 25%)<br />
<br />
[1] One journal (<i>Catalysis, Structure & Reactivity</i>) listed in the previous blog post is in fact listed only in DOAJ, not in JCR, so should not have been included in Appendix 2 of the previous post.<br />
[2] The JCR categories included in this analysis are listed in Appendix 1. These were chosen because of seeming to have one theme in common (see Appendix 1), although probably for biology some others categories might have been included (e.g. plant sciences, zoology), but then the decision becomes arbitrary and hence only the ones listed in Appendix 1 were included.<br />
[3] The list of journals per category is given in <a href="https://goo.gl/Yq9Xyp" target="_blank">this Google Sheet</a>.<br />
<br />
<h2 style="font-family: "Helvetica Neue Light"; font-weight: 400;">
Appendix 1. JCR categories included</h2>
<h3>
Bio</h3>
BIOCHEMICAL RESEARCH METHODS<br />
BIOCHEMISTRY & MOLECULAR BIOLOGY<br />
BIODIVERSITY CONSERVATION<br />
BIOLOGY<br />
BIOPHYSICS<br />
BIOTECHNOLOGY & APPLIED MICROBIOLOGY<br />
<h3>
Chem</h3>
CHEMISTRY, ANALYTICAL<br />
CHEMISTRY, APPLIED<br />
CHEMISTRY, INORGANIC & NUCLEAR<br />
CHEMISTRY, MEDICINAL<br />
CHEMISTRY, MULTIDISCIPLINARY<br />
CHEMISTRY, ORGANIC<br />
CHEMISTRY, PHYSICAL<br />
<h3>
CompSci</h3>
COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE<br />
COMPUTER SCIENCE, CYBERNETICS<br />
COMPUTER SCIENCE, HARDWARE & ARCHITECTURE<br />
COMPUTER SCIENCE, INFORMATION SYSTEMS<br />
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS<br />
COMPUTER SCIENCE, SOFTWARE ENGINEERING<br />
COMPUTER SCIENCE, THEORY & METHODS<br />
<h3>
Engin</h3>
ENGINEERING, AEROSPACE<br />
ENGINEERING, BIOMEDICAL<br />
ENGINEERING, CHEMICAL<br />
ENGINEERING, CIVIL<br />
ENGINEERING, ELECTRICAL & ELECTRONIC<br />
ENGINEERING, ENVIRONMENTAL<br />
ENGINEERING, GEOLOGICAL<br />
ENGINEERING, INDUSTRIAL<br />
ENGINEERING, MANUFACTURING<br />
ENGINEERING, MARINE<br />
ENGINEERING, MECHANICAL<br />
ENGINEERING, MULTIDISCIPLINARY<br />
ENGINEERING, OCEAN<br />
ENGINEERING, PETROLEUM<br />
<h3>
Math</h3>
MATHEMATICS<br />
MATHEMATICS, APPLIED<br />
MATHEMATICS, INTERDISCIPLINARY APPLICATIONS<br />
<h3>
MatSci</h3>
MATERIALS SCIENCE, BIOMATERIALS<br />
MATERIALS SCIENCE, CERAMICS<br />
MATERIALS SCIENCE, CHARACTERIZATION & TESTING<br />
MATERIALS SCIENCE, COATINGS & FILMS<br />
MATERIALS SCIENCE, COMPOSITES<br />
MATERIALS SCIENCE, MULTIDISCIPLINARY<br />
MATERIALS SCIENCE, PAPER & WOOD<br />
MATERIALS SCIENCE, TEXTILES<br />
<h3>
Med</h3>
MEDICAL ETHICS<br />
MEDICAL INFORMATICS<br />
MEDICAL LABORATORY TECHNOLOGY<br />
MEDICINE, LEGAL<br />
MEDICINE, GENERAL & INTERNAL<br />
MEDICINE, RESEARCH & EXPERIMENTAL<br />
<h3>
Phys</h3>
PHYSICS, APPLIED<br />
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL<br />
PHYSICS, CONDENSED MATTER<br />
PHYSICS, FLUIDS & PLASMAS<br />
PHYSICS, MATHEMATICAL<br />
PHYSICS, MULTIDISCIPLINARY<br />
PHYSICS, NUCLEAR<br />
PHYSICS, PARTICLES & FIELDS<br />
<h3>
Psych</h3>
PSYCHOLOGY<br />
PSYCHOLOGY, APPLIED<br />
PSYCHOLOGY, BIOLOGICAL<br />
PSYCHOLOGY, CLINICAL<br />
PSYCHOLOGY, DEVELOPMENTAL<br />
PSYCHOLOGY, EDUCATIONAL<br />
PSYCHOLOGY, EXPERIMENTAL<br />
PSYCHOLOGY, MATHEMATICAL<br />
PSYCHOLOGY, MULTIDISCIPLINARY<br />
PSYCHOLOGY, PSYCHOANALYSIS<br />
PSYCHOLOGY, SOCIAL<br />
<h3>
Social</h3>
SOCIAL ISSUES<br />
SOCIAL WORK<br />
SOCIAL SCIENCES, BIOMEDICAL<br />
SOCIAL SCIENCES, INTERDISCIPLINARY<br />
SOCIAL SCIENCES, MATHEMATICAL METHODS<br />
SOCIOLOGY<br />
<br />Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com2tag:blogger.com,1999:blog-2561908612511326974.post-19195631617308160842018-09-21T07:59:00.000+02:002018-09-21T07:59:19.116+02:00Impact of Plan S on Chemistry research in Europe<div align="center" class="MsoNormal" style="-webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; caret-color: rgb(0, 0, 0); color: black; font-family: "Helvetica Neue Light"; font-size: 11pt; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; margin: 0cm 0cm 0.0001pt; orphans: auto; text-align: center; text-decoration: none; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px;">
<span style="font-size: 11pt; text-align: justify;">Below is given a list of journals that are present at the </span><a href="https://doaj.org/" style="color: #954f72; font-size: 11pt; text-align: justify;">DOAJ (Directory of Open Access Journals)</a><span style="font-size: 11pt; text-align: justify;"> and that are listed in one of the seven categories in Chemistry in the </span><a href="http://ipscience-help.thomsonreuters.com/incitesLiveJCR/overviewGroup/overviewJCR.html" style="color: #954f72; font-size: 11pt; text-align: justify;">Journal Citation Reports (JCR)</a><span style="font-size: 11pt; text-align: justify;">:</span></div>
<div class="MsoListParagraphCxSpFirst" style="mso-list: l2 level1 lfo1; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, ANALYTICAL<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, APPLIED<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, INORGANIC & NUCLEAR<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, MEDICINAL<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, MULTIDISCIPLINARY<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;"><span style="mso-list: Ignore;">·<span style="font: 7.0pt "Times New Roman";"> </span></span></span><!--[endif]-->CHEMISTRY, ORGANIC<o:p></o:p></div>
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These seven categories include all 553 journals in Chemistry (see Appendix 1), except some general scientific journals like Nature, Science, Nature Communications, Scientific Reports, etc. and also does not include new initiatives like <a href="https://www.journals.elsevier.com/iscience/" style="color: #954f72; text-decoration: underline;">iScience</a>, <a href="https://www.chem2.org/" style="color: #954f72; text-decoration: underline;">Chem Squared</a>. <o:p></o:p></div>
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The full list of 49 DOAJ entries in Chemistry (8.9% of all Chemistry journals) is given in Appendix 2, but shown here below is the list of 11 journals (<b>2.0% of all Chemistry journals in JCR!!!!</b>) that I recognize<a href="https://www.blogger.com/null" name="_ftnref1" title=""><span class="MsoFootnoteReference" style="vertical-align: super;"><span class="MsoFootnoteReference" style="vertical-align: super;"><span style="font-family: "helvetica neue light"; font-size: 11pt;">[1]</span></span></span></a>:</div>
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<ul>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">ACS Central Science</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;"><span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Catalysts</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Chemical Science</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">ChemistryOpen</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Croatica Chemica Acta</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Frontiers in Chemistry</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">International Journal of Molecular Sciences</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Journal of Serbian Chemical Society</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Molecules</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">Open Chemistry</span></li>
<li><span style="font-family: "symbol"; text-indent: -18pt;"><span style="mso-list: Ignore;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span></span><span style="text-indent: -18pt;">RSC Advances</span></li>
</ul>
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Except <i>ACS Centr. Sci.</i>, <i>Chem. Sci.</i>and perhaps <i>Chem.Open</i>, these would not be obvious choices to send my manuscripts to, and I can safely say that the same can be said for 99% of the Chemistry community. Except these few examples, none of the "acceptable" journals are those that would be considered prestigious or rigorous enough for career advancement, placing researchers in an untenable situation. <o:p></o:p></div>
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The majority of Chemistry papers are published in journals from academic societies (<i>i.e. <a href="https://pubs.acs.org/" style="color: #954f72; text-decoration: underline;">American Chemical Society</a>, <a href="https://www.chemistryviews.org/details/society/134d1eb2456/ChemPubSoc_Europe.html" style="color: #954f72; text-decoration: underline;">ChemPubSoc Europe</a>, <a href="http://pubs.rsc.org/" style="color: #954f72; text-decoration: underline;">Royal Society of Chemistry</a></i>), which have a long history of publishing high-quality journals, with rigorous peer review that have earned the trust of the Chemistry community. <o:p></o:p></div>
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If the <a href="https://www.scienceeurope.org/coalition-s/" style="color: #954f72; text-decoration: underline;">Plan S criteria</a> would be applied today, 99% of these trusted journals would be out of reach for the researchers that are supported by the eleven cOAlitionS funders, which would create an unworkable and undesirable situation for Chemistry research in Europe. In the implementation of Plan S, a solution must be found for this situation.<o:p></o:p></div>
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<h2>
Appendix 1. Full list of 553 Chemistry journals listed in Journal Citation Reports</h2>
</div>
<div class="MsoListParagraphCxSpFirst" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">AATCC REVIEW<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACCOUNTS OF CHEMICAL RESEARCH<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACCREDITATION AND QUALITY ASSURANCE<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Catalysis<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="background-color: lime; font-family: "symbol";">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="background-color: lime;">ACS Central Science<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Chemical Neuroscience<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Combinatorial Science<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Earth and Space Chemistry<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Energy Letters<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Infectious Diseases<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Medicinal Chemistry Letters<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Nano<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Sensors<o:p></o:p></span></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l0 level1 lfo4; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACS Sustainable Chemistry & Engineering<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ACTA CHIMICA SINICA<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">Synthesis and Reactivity in Inorganic Metal-Organic and Nano-Metal Chemistry<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">SYNTHESIS-STUTTGART<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">Theoretical and Experimental Chemistry<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">Topics in Current Chemistry<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">Topics in Organometallic Chemistry<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">TURKISH JOURNAL OF CHEMISTRY<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">ULTRASONICS SONOCHEMISTRY<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">VIBRATIONAL SPECTROSCOPY<o:p></o:p></span></div>
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<!--[if !supportLists]--><span style="color: red; font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]--><span style="color: red;">Wiley Interdisciplinary Reviews-Computational Molecular Science<o:p></o:p></span></div>
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<h2>
Appendix 2.<br />Full list of Chemistry journals listed in DOAJ (49 out of 553 JCR journals in Chemistry, 8.9%)</h2>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->ACS Central Science<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Acta Chimica Slovenica<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Adsorption Science & Technology<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Advanced Science<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Applied Sciences<o:p></o:p></div>
<div class="MsoListParagraphCxSpMiddle" style="mso-list: l3 level1 lfo2; text-indent: -18.0pt;">
<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Arabian Journal of Chemistry<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Beilstein Journal of Organic Chemistry<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Bulletin of the Chemical Society of Ethiopia<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->C<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Catalysis, Structure & Reactivity<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Catalysts<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Chemical Industry and Chemical Engineering Quarterly<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Chemical Science<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Chemistry Central Journal<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->ChemistryOpen<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Croatica Chemica Acta<o:p></o:p></div>
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<!--[if !supportLists]--><span style="font-family: "symbol"; mso-ansi-language: EN-US; mso-bidi-font-family: Symbol; mso-fareast-font-family: Symbol;">·<span style="font-family: "times new roman"; font-size: 7pt; font-stretch: normal; line-height: normal;"> </span></span><!--[endif]-->Structural Dynamics<o:p></o:p></div>
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<a href="https://www.blogger.com/null" name="_ftn1" title=""><span class="MsoFootnoteReference"><span lang="EN-GB"><span class="MsoFootnoteReference"><span lang="EN-GB" style="font-size: 10pt;">[1]</span></span></span></span></a><span lang="EN-GB"></span>Of course, this is biased because of the field I’m working in, but I think it is a fair assessment<o:p></o:p></div>
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Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com2tag:blogger.com,1999:blog-2561908612511326974.post-9570015066048741342017-09-29T22:53:00.000+02:002017-10-03T22:54:19.979+02:00Encouraging to speak in English
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<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Number 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Number 5"/>
<w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Closing"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Signature"/>
<w:LsdException Locked="false" Priority="1" SemiHidden="true"
UnhideWhenUsed="true" Name="Default Paragraph Font"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text Indent"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Continue"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Continue 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Continue 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Continue 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="List Continue 5"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Message Header"/>
<w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Salutation"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Date"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text First Indent"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text First Indent 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Heading"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text Indent 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Body Text Indent 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Block Text"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Hyperlink"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="FollowedHyperlink"/>
<w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
<w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Document Map"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Plain Text"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="E-mail Signature"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Top of Form"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Bottom of Form"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Normal (Web)"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Acronym"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Address"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Cite"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Code"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Definition"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Keyboard"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Preformatted"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Sample"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Typewriter"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="HTML Variable"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Normal Table"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="annotation subject"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="No List"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Outline List 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Outline List 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Outline List 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Simple 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Simple 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Simple 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Classic 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Classic 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Classic 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Classic 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Colorful 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Colorful 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Colorful 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Columns 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Columns 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Columns 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Columns 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Columns 5"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 5"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 6"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 7"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Grid 8"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 5"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 6"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 7"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table List 8"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table 3D effects 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table 3D effects 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table 3D effects 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Contemporary"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Elegant"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Professional"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Subtle 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Subtle 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Web 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Web 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Web 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Balloon Text"/>
<w:LsdException Locked="false" Priority="39" Name="Table Grid"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Table Theme"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 1"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 2"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 3"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 4"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 5"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 6"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 7"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 8"/>
<w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
Name="Note Level 9"/>
<w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
<w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
<w:LsdException Locked="false" Priority="61" Name="Light List"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
<w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
<w:LsdException Locked="false" Priority="34" QFormat="true"
Name="List Paragraph"/>
<w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
<w:LsdException Locked="false" Priority="30" QFormat="true"
Name="Intense Quote"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
<w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
<w:LsdException Locked="false" Priority="19" QFormat="true"
Name="Subtle Emphasis"/>
<w:LsdException Locked="false" Priority="21" QFormat="true"
Name="Intense Emphasis"/>
<w:LsdException Locked="false" Priority="31" QFormat="true"
Name="Subtle Reference"/>
<w:LsdException Locked="false" Priority="32" QFormat="true"
Name="Intense Reference"/>
<w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
<w:LsdException Locked="false" Priority="37" SemiHidden="true"
UnhideWhenUsed="true" Name="Bibliography"/>
<w:LsdException Locked="false" Priority="39" SemiHidden="true"
UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
<w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
<w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
<w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
<w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
<w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
<w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
<w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
<w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
<w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 1"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 1"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 1"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 2"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 2"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 2"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 3"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 3"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 3"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 4"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 4"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 4"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 5"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 5"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 5"/>
<w:LsdException Locked="false" Priority="46"
Name="Grid Table 1 Light Accent 6"/>
<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
<w:LsdException Locked="false" Priority="51"
Name="Grid Table 6 Colorful Accent 6"/>
<w:LsdException Locked="false" Priority="52"
Name="Grid Table 7 Colorful Accent 6"/>
<w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
<w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
<w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
<w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
<w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
<w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
<w:LsdException Locked="false" Priority="46"
Name="List Table 1 Light Accent 1"/>
<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
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<span lang="EN-US">Given below is the speech that I gave today
during the awards session of the <a href="http://www.shd.org.rs/54SHD/index_en.html" target="_blank">54<sup>th</sup> Annual Meeting</a> of the <a href="http://www.shd.org.rs/" target="_blank">SerbianChemical Society</a> to celebrate its 120 years of existence:<o:p></o:p></span></div>
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<span lang="EN-US">We are living
in turbulent times in the world these days. Spain vs. Catalunya; Brexit; North
Korea vs. the United States, are all examples of this. Within Science, these
national borders fall away. The exchange of ideas and results is not limited
because of them. They may however remain limited because of language, which
reintroduces borders and puts up barriers that hampers the free flow of these
ideas. In the past decades, English has become the scientific language of the
world, which enables the advancement of science in general, and scientists in
particular.<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">Therefore,
after last year’s Annual Meeting in Kragujevac, Maja Gruden, Tanja Parac,
Wesley Browne and me discussed how we could improve the situation of chemical
sciences in Serbia, and decided to introduce awards for the best talks given in
English, by young researchers working in Serbia. And here I speak as well as
Chair of the Young Academy of Europe when I say that positive changes in the
European scientific world is best done by young researchers.<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">Today we have
been at two sessions of the Serbian Chemical Society meeting with only English
talks, and I must admit: we were highly impressed by you. It is not only the
level of English, or the scientific results, but we were especially impressed
with the communication of your results, in a natural way. Making a connection
to the audience, explaining to them WHY you do the research, before you
describe HOW, and WHAT you have obtained, is the most difficult part of science
communication. And today you all did a really great job!<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">So, without
further a due, I would like to announce the winners of the awards. Making the
decision about the prize winners was easy, with unanimous votes by the jury for
all three places.<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">3<sup>rd</sup>
place: Jelena Konstantinović<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">2<sup>nd</sup>
place: Jelena Lazić<o:p></o:p></span></div>
<div class="MsoNormal" style="margin-bottom: 6.0pt;">
<span lang="EN-US">and finally,
especially because of an exceptional communication and connection with the
audience:<o:p></o:p></span></div>
<div class="MsoNormal">
<span lang="EN-US">1<sup>st</sup> place: Marija Lučić<o:p></o:p></span></div>
<div class="MsoNormal">
<br /></div>
<span lang="EN-US" style="font-family: "Times New Roman"; font-size: 11.0pt; mso-ansi-language: EN-US; mso-bidi-language: AR-SA; mso-bidi-theme-font: minor-bidi; mso-fareast-font-family: "MS 明朝"; mso-fareast-language: EN-US; mso-fareast-theme-font: minor-fareast;">Congratulations to all eleven speakers, because
you all deserve an award!</span></span></blockquote>
Below you can find some photos of the young researchers in action.<br />
<br />
<div class="separator" style="clear: both; text-align: center;">
<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiuyvrVWuiz0JnG0ecpH-gX9s_gy6R78klp3G1og9VEAJCDiIwE0WziGgTlLse37you5kndmfMHD9BTWUF2qWyN8-TYSoroF-VHjDc1L8Oi7mH_6-ALj05ZtDaaZA8K1ZtOOeuQNq3LGwDN/s1600/YO1.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="756" data-original-width="1008" height="240" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiuyvrVWuiz0JnG0ecpH-gX9s_gy6R78klp3G1og9VEAJCDiIwE0WziGgTlLse37you5kndmfMHD9BTWUF2qWyN8-TYSoroF-VHjDc1L8Oi7mH_6-ALj05ZtDaaZA8K1ZtOOeuQNq3LGwDN/s320/YO1.jpg" width="320" /></a></div>
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgCTSYP9TZDLRQoeB6hOYhty5YTujM0d7vXpOjQkQOttu92QKzI1rg675gIzV5i8fy63ba2Dv8HnlgYTTQ_I4fJ6aFaPjcfnW5O4GkEa86gy1RRJnRxunkvnsYU1LJHr6KDHIZtLJG685Az/s1600/YO2.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="756" data-original-width="1008" height="240" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgCTSYP9TZDLRQoeB6hOYhty5YTujM0d7vXpOjQkQOttu92QKzI1rg675gIzV5i8fy63ba2Dv8HnlgYTTQ_I4fJ6aFaPjcfnW5O4GkEa86gy1RRJnRxunkvnsYU1LJHr6KDHIZtLJG685Az/s320/YO2.jpg" width="320" /></a></div>
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEheO6K1x9QJk5F513_PguJLoQoZQHKoKM_MpXmiGw77LiNEH-W1n6U4E1Snft4FGlbMEaDyii73hdxhV0PwesdNghkteHaDni042k3D4k8w8npC8yoY7cxsbPIM256SIHt2gRUROUk5Cq2B/s1600/YO3.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="1008" data-original-width="756" height="320" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEheO6K1x9QJk5F513_PguJLoQoZQHKoKM_MpXmiGw77LiNEH-W1n6U4E1Snft4FGlbMEaDyii73hdxhV0PwesdNghkteHaDni042k3D4k8w8npC8yoY7cxsbPIM256SIHt2gRUROUk5Cq2B/s320/YO3.jpg" width="240" /></a></div>
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEha7fezmgqj233UDx3DujU7M2wR4NETBuUx_7_VsmHaTRIpPfRycXNoH1cJIYZJlfzbaigxMDRuXCYnAh1pRhAzKIgVDFZRAj1GhQ5wvcbQ5aHQGAI-TszqvafgQCW_qrsAX5w0d7qc4sI_/s1600/YO5.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="756" data-original-width="1008" height="240" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEha7fezmgqj233UDx3DujU7M2wR4NETBuUx_7_VsmHaTRIpPfRycXNoH1cJIYZJlfzbaigxMDRuXCYnAh1pRhAzKIgVDFZRAj1GhQ5wvcbQ5aHQGAI-TszqvafgQCW_qrsAX5w0d7qc4sI_/s320/YO5.jpg" width="320" /></a></div>
<br />
<blockquote class="tr_bq">
<span lang="EN-US"> </span></blockquote>
Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0Belgrade, Serbia44.786568 20.44892159999994944.426118 19.803474599999948 45.147018 21.09436859999995tag:blogger.com,1999:blog-2561908612511326974.post-41686288825449343632017-06-10T17:17:00.000+02:002017-06-10T21:31:31.941+02:00Visualizing #CoVFeFeIn principle, <a href="http://trends-in-science.blogspot.com/2017/06/exotic-chemistry-trumps-nature.html" target="_blank">this week's blog entry</a> should have been the end of my fun time with #CoVFeFe. But then <a href="https://twitter.com/stuartcantrill" target="_blank">@stuartcantrill</a> came back with a reference to <a href="https://twitter.com/theresa_may" target="_blank">@Theresa_May</a>:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
So, is <a href="https://twitter.com/hashtag/CoVFeFe?src=hash">#CoVFeFe</a> strong and stable, then?</div>
— Stuart Cantrill (@stuartcantrill) <a href="https://twitter.com/stuartcantrill/status/873161664803344384">June 9, 2017</a></blockquote>
and I realised that I had left out some vital information about the #CoVFeFe cluster: the electronic structure. Therefore, the answer to Stu's question can be short (<b>No</b>) or long:<br />
<br />
The molecular orbitals of #CoVFeFe are ordered in the following way (only showing the range from -3 to -5 eV):<br />
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgb64gM_hbNtIZz6gn9Y_TjSs7M3a-8aP8pi5fRK9H4UZaBnCIQKRevesSpJfGpC1hts6oq-pzM8fdS3V0SJag2xTRPf0oDByA8gwf1bA-4zDF_8J6FbLEHIc1un_zWADRxCqBl6WEp0vlm/s1600/Levels_3-5.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="1240" data-original-width="1600" height="310" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgb64gM_hbNtIZz6gn9Y_TjSs7M3a-8aP8pi5fRK9H4UZaBnCIQKRevesSpJfGpC1hts6oq-pzM8fdS3V0SJag2xTRPf0oDByA8gwf1bA-4zDF_8J6FbLEHIc1un_zWADRxCqBl6WEp0vlm/s400/Levels_3-5.jpg" width="400" /></a></div>
<br />
From this MO-levels plot, one can see the different contributions from the metals to the different MOs. I have also made figures of what the MOs look like (see below). By far the two most interesting ones are however the following two:<br />
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<br /></div>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiDMOknvt0bsHE1PFWjkpDSHZR71fCfV6SoaqcQTydPSgb5XLN1BFmUWn20WZCXhH2A_lgL070q4sFBMlXMi8oJAtXeuSWDeCzWDJyrk1Vk4JK9tMuGd3E7JTGhWAQijPIAzWvP4CKvpojN/s1600/Trump.jpg" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="1600" data-original-width="1508" height="200" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiDMOknvt0bsHE1PFWjkpDSHZR71fCfV6SoaqcQTydPSgb5XLN1BFmUWn20WZCXhH2A_lgL070q4sFBMlXMi8oJAtXeuSWDeCzWDJyrk1Vk4JK9tMuGd3E7JTGhWAQijPIAzWvP4CKvpojN/s200/Trump.jpg" width="188" /></a></td>
<td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhdg3kDnzBMbRfTN7XPCH7nRxW6JpqKpK92GgqAW046ahIv7JKgc867PMKbtWL2TSB8prFDAdJg2kAUlMn4oYcvojxd_hAKhjXBZDAme5MfZsC_ToNQEg3dIgvRUprSJEnLbz-xcOgdkqyj/s1600/HOMO-5.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="175" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhdg3kDnzBMbRfTN7XPCH7nRxW6JpqKpK92GgqAW046ahIv7JKgc867PMKbtWL2TSB8prFDAdJg2kAUlMn4oYcvojxd_hAKhjXBZDAme5MfZsC_ToNQEg3dIgvRUprSJEnLbz-xcOgdkqyj/s320/HOMO-5.png" width="320" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">LUMO</td><td class="tr-caption" style="text-align: center;">HOMO-5</td></tr>
</tbody></table>
The left one shows a canny resemblance to the haircut of @realdonaldtrump, while right one might be seen as Donald Duck (<i>or maybe I am the only one who sees it like this?</i>).<br />
<br />
<i>Long answer</i>:<br />
Returning now to the question posed by Stu, the gap between the HOMO and LUMO is only of the order of 0.46 eV, which is really quite small. <b>Too small to describe #CoVFeFe as strong and stable</b>. <b>Stable?</b> Perhaps, but this is difficult to tell if one takes into account the multitude of oxidation states that would be possible for this metal cluster. <b>Strong?</b> Certainly not with such a small gap.<br />
<br />
And that's it, here ends the #CoVFeFe story. At least my contribution to it. Through Twitter I have already received many comments from people that want to extend the study. Go ahead, and let me know if you have found something, so I can add updates about this fascinating new molecule (the #MoleculeOfTheYear).<br />
<br />
<hr />
<i>Molecular orbital plots</i><br />
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiwG4HvYdcEz_bcj7rQBKg4EcKgPQGj0eeZ772MbvkAZZ7LOGJhE8kv7AKcM_ldgYzDJQZf-5kr2PQMv2cY6NLfgFQjV-77JoHNz1Wq7eT57GMYmxNXJM7-hFrUz7iv4JZUjNVoHUQRYsg9/s1600/HOMO.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="784" data-original-width="1600" height="97" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiwG4HvYdcEz_bcj7rQBKg4EcKgPQGj0eeZ772MbvkAZZ7LOGJhE8kv7AKcM_ldgYzDJQZf-5kr2PQMv2cY6NLfgFQjV-77JoHNz1Wq7eT57GMYmxNXJM7-hFrUz7iv4JZUjNVoHUQRYsg9/s200/HOMO.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">Highest Occupied MO (HOMO)</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEh7OwdmfNiNJPzQBkKXOO1tJS4R0tjxXja2V0oZNLasSlJATuq56qGLI_Tb1yn7tcAhcRY4Tv097hLaMAiOqZCBnt2ofmmnpwLj6r9hI_bSr6a86p52mWdHAFVOl873Mvg0-DdjHZu77Ma1/s1600/HOMO-1.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEh7OwdmfNiNJPzQBkKXOO1tJS4R0tjxXja2V0oZNLasSlJATuq56qGLI_Tb1yn7tcAhcRY4Tv097hLaMAiOqZCBnt2ofmmnpwLj6r9hI_bSr6a86p52mWdHAFVOl873Mvg0-DdjHZu77Ma1/s200/HOMO-1.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-1</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhvK9fWnSRh9ac2pEYy2jafUYvvZ7FdMdzAo6qhybtODc8WKwfIMx62PqtVCRKlSgBr6Xljh-gUvpe9rnPbqyqK_4m5SJN38hjkXkw0_OqqncSyImOiHBcdlaeKrnhBn_yOq_z6MkNFTQro/s1600/HOMO-2.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhvK9fWnSRh9ac2pEYy2jafUYvvZ7FdMdzAo6qhybtODc8WKwfIMx62PqtVCRKlSgBr6Xljh-gUvpe9rnPbqyqK_4m5SJN38hjkXkw0_OqqncSyImOiHBcdlaeKrnhBn_yOq_z6MkNFTQro/s200/HOMO-2.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-2</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhkMbzuWuiB_cUkYMeiUks5Qa7BxtCNu6V10mHLaqh7ceWZPV52lGorIo-5iqS6SYZivJ1d1S0vD0qdpxXfCT2hQdz_hv7SVXZmZ4wzmZ_YUm1CJkk0DxNAra7JKNeELgLJj883pqcER4-C/s1600/HOMO-3.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhkMbzuWuiB_cUkYMeiUks5Qa7BxtCNu6V10mHLaqh7ceWZPV52lGorIo-5iqS6SYZivJ1d1S0vD0qdpxXfCT2hQdz_hv7SVXZmZ4wzmZ_YUm1CJkk0DxNAra7JKNeELgLJj883pqcER4-C/s200/HOMO-3.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-3</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhmFqByN-Wsg-Zc7eg2DPbJ1-AtI2wo_hQzHjtWS_BERwzndSL8hAdiFHYPQHgatBTD-t-ABEuc2GQlJH4bU6cURfByOyzZMIP-r5ueMq4Fu9EIuXkzOmnbnYZY0WaEPSQqd3_68eHoq5hn/s1600/HOMO-4.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhmFqByN-Wsg-Zc7eg2DPbJ1-AtI2wo_hQzHjtWS_BERwzndSL8hAdiFHYPQHgatBTD-t-ABEuc2GQlJH4bU6cURfByOyzZMIP-r5ueMq4Fu9EIuXkzOmnbnYZY0WaEPSQqd3_68eHoq5hn/s200/HOMO-4.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-4</td></tr>
</tbody></table>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
<br />
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhdg3kDnzBMbRfTN7XPCH7nRxW6JpqKpK92GgqAW046ahIv7JKgc867PMKbtWL2TSB8prFDAdJg2kAUlMn4oYcvojxd_hAKhjXBZDAme5MfZsC_ToNQEg3dIgvRUprSJEnLbz-xcOgdkqyj/s1600/HOMO-5.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="175" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhdg3kDnzBMbRfTN7XPCH7nRxW6JpqKpK92GgqAW046ahIv7JKgc867PMKbtWL2TSB8prFDAdJg2kAUlMn4oYcvojxd_hAKhjXBZDAme5MfZsC_ToNQEg3dIgvRUprSJEnLbz-xcOgdkqyj/s320/HOMO-5.png" width="320" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-5, aka Donald Duck</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgdTGHmThIYxbxnhMu7Iiq2XbA7Jc8Z0QRRGLnelFdjTR03vBjYnktIJCzvmQecUi9xKh1p6Pl_dn_XiEx5oDIDu1vJdXxFDTbIAblhx733zmRFgMSb-zkRYeQhCthUmBmwAXlEMhyq0xYr/s1600/HOMO-6.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgdTGHmThIYxbxnhMu7Iiq2XbA7Jc8Z0QRRGLnelFdjTR03vBjYnktIJCzvmQecUi9xKh1p6Pl_dn_XiEx5oDIDu1vJdXxFDTbIAblhx733zmRFgMSb-zkRYeQhCthUmBmwAXlEMhyq0xYr/s200/HOMO-6.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-6</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEh_-yfv5mzPYH78u-h7EceymoEAMEp_xKQVQQOBYKYDw1l3wzKVMnjHE370znwJ5SvqyHxr0AnmLblzbmiYoyjGa0BGVTxvx5aILFtPrjf-oFduaRD6DJOno_ozqjx1CkthJ5PCyoVEeKLS/s1600/HOMO-7.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEh_-yfv5mzPYH78u-h7EceymoEAMEp_xKQVQQOBYKYDw1l3wzKVMnjHE370znwJ5SvqyHxr0AnmLblzbmiYoyjGa0BGVTxvx5aILFtPrjf-oFduaRD6DJOno_ozqjx1CkthJ5PCyoVEeKLS/s200/HOMO-7.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-7</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEihooFXvVM5ZHrnSYAszmx8f0sPWCSFaeIWgp4XTC-wvfwINY41VQDkeXZFmPOE3_ofsSP98fT1CLtm_QV-USks4lmH4gLEDOiT9swQrx5Aju2Iz4GUpDQhnt6b-8gft1j62xMn1p_qHQkP/s1600/HOMO-8.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEihooFXvVM5ZHrnSYAszmx8f0sPWCSFaeIWgp4XTC-wvfwINY41VQDkeXZFmPOE3_ofsSP98fT1CLtm_QV-USks4lmH4gLEDOiT9swQrx5Aju2Iz4GUpDQhnt6b-8gft1j62xMn1p_qHQkP/s200/HOMO-8.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">HOMO-8</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhxPprAeT-y9ETL8LP-WtYKvAfQuopIyWwidLQinGzxMPhB_wO2dIWyxddyurP_Ng6qwc1JtC8rmq0aoSvzY9IsgdCPKCjmKjnf_f4x7AS116XeFEbqRjxix-HoEQNs7jOk3OoF_xN9WoiC/s1600/LUMO.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="784" data-original-width="1600" height="97" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhxPprAeT-y9ETL8LP-WtYKvAfQuopIyWwidLQinGzxMPhB_wO2dIWyxddyurP_Ng6qwc1JtC8rmq0aoSvzY9IsgdCPKCjmKjnf_f4x7AS116XeFEbqRjxix-HoEQNs7jOk3OoF_xN9WoiC/s200/LUMO.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">LUMO, aka Trump haircut</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhPYJmvCbvMoL-oxfIAMQXKDcj6ytNdG1SUYrnG57EEmZTSsNvAza9Ytf9gLlNxTVD98NUp4p0Jusoft3XQDec0cXKYnqzXoJxTztZKUOTON078t38pwvotVVsDuoDvQk9vH0UP_w1OhOSA/s1600/LUMO%252B1.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhPYJmvCbvMoL-oxfIAMQXKDcj6ytNdG1SUYrnG57EEmZTSsNvAza9Ytf9gLlNxTVD98NUp4p0Jusoft3XQDec0cXKYnqzXoJxTztZKUOTON078t38pwvotVVsDuoDvQk9vH0UP_w1OhOSA/s200/LUMO%252B1.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">LUMO+1</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiXvDb6uL9-iijjEugwxpnKcqpHJICFhFEv90KzqwY2mVKSaGKXJFKrTuf0eArTXQNw8rx5ICGI4Oo6ewi0elP_EaLWbK0i6rOWfvJ9rV7_V8l_-OYYVzeLu4v08nZBo3jRw4TSXUk_Ld0q/s1600/LUMO%252B2.png" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="879" data-original-width="1600" height="109" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiXvDb6uL9-iijjEugwxpnKcqpHJICFhFEv90KzqwY2mVKSaGKXJFKrTuf0eArTXQNw8rx5ICGI4Oo6ewi0elP_EaLWbK0i6rOWfvJ9rV7_V8l_-OYYVzeLu4v08nZBo3jRw4TSXUk_Ld0q/s200/LUMO%252B2.png" width="200" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">LUMO+2</td></tr>
</tbody></table>
The end.Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-45462577591066952012017-06-08T18:52:00.001+02:002017-06-18T20:30:04.571+02:00Exotic chemistry trumps natureA few weeks ago the Twitter world was surprised by several Tweets where <b>Chemistry</b> played a big role. First of all, <a href="https://twitter.com/stuartcantrill" target="_blank">@StuartCantrill</a> posted <a href="https://twitter.com/stuartcantrill/status/868054937938391040" target="_blank">a cry for help</a>:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
Can somebody please hurry up and make a cyclic trimer from livermorium – I'm desperate to use 'Bizarre Lv triangle' as a cover line at NChem</div>
— Stuart Cantrill (<a href="https://twitter.com/stuartcantrill" target="_blank">@stuartcantrill</a>) <a href="https://twitter.com/stuartcantrill/status/868054937938391040">May 26, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
A few days later there was a late-night typo by <a href="https://twitter.com/realdonaldtrump/status/869766994899468288" target="_blank">@RealDonaldTrump</a>:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
Despite the constant negative press covfefe</div>
— Donald J. Trump (<a href="https://twitter.com/realdonaldtrump" target="_blank">@realdonaldtrump</a>) <a href="https://web.archive.org/web/20170531042854/https:/twitter.com/realdonaldtrump/status/869766994899468288">May 30, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
which was deleted the next day (<a href="https://web.archive.org/web/20170531042854/https:/twitter.com/realdonaldtrump/status/869766994899468288" target="_blank">but that does not work</a>), and replaced by<a href="https://twitter.com/realDonaldTrump/status/869858333477523458" target="_blank"> a challenge</a>:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
Who can figure out the true meaning of "covfefe" ??? Enjoy!</div>
— Donald J. Trump (<a href="https://twitter.com/realdonaldtrump" target="_blank">@realDonaldTrump</a>) <a href="https://twitter.com/realDonaldTrump/status/869858333477523458">May 31, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
<br />
This obviously calls for a #CompChem solution, and hence I accepted the challenge and proposed a structure for the cyclic trimer livermorium (at BP86/TZ2P with Spin-Orbit ZORA as done within the <a href="https://www.scm.com/" target="_blank">ADF program</a>):<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
something like this?<br />
(cyclic Lv3 trimer with odd orbitals) <a href="https://t.co/UZHUC7zVOl">pic.twitter.com/UZHUC7zVOl</a></div>
— Marcel Swart (Eng.) (@Marcel_Swart) <a href="https://twitter.com/Marcel_Swart/status/868374141031903232">May 27, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
Others immediately responded to the <b>second challenge</b> and proposed the solution for the "true meaning of <i>covfefe</i>", which should of course be written differently: CoVFeFe. Martin Stoermer (<a href="https://twitter.com/MartinStoermer" target="_blank">@MartinStoermer</a>) was the first with a square planar representation of this inspirational metal cluster:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="und">
<a href="https://t.co/jS9VdSAShr">pic.twitter.com/jS9VdSAShr</a></div>
— Martin Stoermer (@MartinStoermer) <a href="https://twitter.com/MartinStoermer/status/869779600586399744">May 31, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
Clemens Anklin (<a href="https://twitter.com/canklin" target="_blank">@canklin</a>) proposed an alternative triangular structure;<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
I would like to propose an alternate structure <a href="https://t.co/tEBL2jmGzJ">pic.twitter.com/tEBL2jmGzJ</a></div>
— Clemens Anklin (@canklin) <a href="https://twitter.com/canklin/status/869905946369064960">May 31, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
Chris Cramer (<a href="https://twitter.com/ChemProfCramer" target="_blank">@ChemProfCramer</a>) added in with a cry for tetrahedra to be included:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
WHY DO YOU HATE TETRAHEDRA!??</div>
— WellTarredFlask ⚗ (@ChemProfCramer) <a href="https://twitter.com/ChemProfCramer/status/872530477500026885">June 7, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
while Thomas laCour Jansen (<a href="https://twitter.com/lacour_c" target="_blank">@lacour_c</a>) argued for a butterfly model:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
I already calculated it is the square form of <a href="https://twitter.com/MartinStoermer">@MartinStoermer</a>. It has a weird bend though and a lot of spin. <a href="https://t.co/rC7MKTxZCq">pic.twitter.com/rC7MKTxZCq</a></div>
— Thomas L.C. Jansen (@lacour_c) <a href="https://twitter.com/lacour_c/status/872567564102193153">June 7, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
And of course a simple linear molecule would also be a possibility. This leads to the following five possible structures for the metal cluster:<br />
<div class="separator" style="clear: both; text-align: center;">
<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiwe8UaXo21ruXta-zcOVdPEEfKYt2Q1JgowtnKQNKSJFWLKG_yx4A9TfyIUxt-MyaAN063cv_ySY83K56i7ED4uG5ElSatWQJOh92g6zoseQvX9RpGicVR942vmqSSdYmKxgGZpzjIe99d/s1600/CoVFeFe_structures.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" data-original-height="1600" data-original-width="1312" height="320" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiwe8UaXo21ruXta-zcOVdPEEfKYt2Q1JgowtnKQNKSJFWLKG_yx4A9TfyIUxt-MyaAN063cv_ySY83K56i7ED4uG5ElSatWQJOh92g6zoseQvX9RpGicVR942vmqSSdYmKxgGZpzjIe99d/s320/CoVFeFe_structures.jpg" width="262" /></a></div>
And of course, because these are transition-metals with partially-filled d-orbitals, this will <a href="http://www.marcelswart.eu/books/index.html" target="_blank">lead to spin states</a>:<br />
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
Oh, it’s got spin. So many spins. The best spins really. Nobody has spins like CoVFeFe!</div>
— Matthias Lein (<a href="https://twitter.com/m_onlein" target="_blank">@m_onlein</a>) <a href="https://twitter.com/m_onlein/status/869783992127545345">May 31, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
Almost too many. Nevertheless, since <a href="http://www.dx.doi.org/10.1021/acs.accounts.6b00271" target="_blank">I had developed</a> a spin-state consistent density functional (<a href="http://www.dx.doi.org/10.1016/j.cplett.2013.06.045" target="_blank">S12g</a>), the challenge just needed to be met.<br />
And there it is. The most stable form of CoVFeFe is not square <b>1</b>, not triangular <b>2</b> (which was the <a href="https://twitter.com/marcel_swart/status/872520581358465025" target="_blank">most popular choice in a Twitter poll</a>), not butterfly<b> 4</b>, nor linear <b>5</b>. No, it is the tetrahedral <b>3</b>, as <a href="https://twitter.com/ChemProfCramer" target="_blank">@ChemProfCramer</a> and <a href="https://twitter.com/beleg_doriath/status/872712030507204609" target="_blank">@Beleg_Doriath</a> already predicted.<br />
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEi-WoZfH7s4Egxypxxxy9aYf4UTWFbZsmV7wQmzKWErxgdc8Ju0P6K-4KpMs0WYplqenGSGi9Q3vYEVBSqWc8f9RCTSek02l0g9RQENHMz4zOFUwjyv-WIZUo-OwDIBVItisAZofqmuVvSX/s1600/Energies.jpg" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" data-original-height="954" data-original-width="1600" height="379" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEi-WoZfH7s4Egxypxxxy9aYf4UTWFbZsmV7wQmzKWErxgdc8Ju0P6K-4KpMs0WYplqenGSGi9Q3vYEVBSqWc8f9RCTSek02l0g9RQENHMz4zOFUwjyv-WIZUo-OwDIBVItisAZofqmuVvSX/s640/Energies.jpg" width="640" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;"><i>Relative energies at S12g/TZ2P (incl. ZORA scalar relativistic corrections)</i></td></tr>
</tbody></table>
All of the original data will of course be available <a href="https://iochem.udg.edu:8443/browse/" target="_blank">on the iochem-bd platform</a>.<br />
<hr />
<b>Update June 9: </b>Here is <a href="https://doi.org/10.19061/iochem-bd-6-4" target="_blank">the link to the iochem-bd data</a>.<br />
<hr />
<br />
What remains to be seen is whether the metal cluster could however be formed. And that is indeed the case. According to these calculations the formation of the cluster would be exothermic (-198.2 kcal/mol at S12g/TZ2P).<br />
<hr />
<b>Update June 10</b>: In a <a href="http://trends-in-science.blogspot.com/2017/06/in-principle-this-weeks-blog-entry.html" target="_blank">follow-up post</a> I show the orbitals and a visualization of what the #CoVFeFe cluster looks like. <i>There are two orbitals with surprising forms!</i><br />
<hr />
<b>Update June 18</b>: I have also prepared <a href="http://www.marcelswart.eu/pics/CoVFeFe_HighRes.png" target="_blank">a high-resolution image</a> to be printed on t-shirts:<br />
<div>
<blockquote class="twitter-tweet" data-lang="en">
<div dir="ltr" lang="en">
<a href="https://t.co/jaMRBQ2dI7">https://t.co/jaMRBQ2dI7</a><br />13 GBP plus shipping</div>
— Marcel Swart (Eng.) (@Marcel_Swart) <a href="https://twitter.com/Marcel_Swart/status/876362151291650048">June 18, 2017</a></blockquote>
<script async="" charset="utf-8" src="//platform.twitter.com/widgets.js"></script>
<hr />
<br />
<b>That's it. </b>Message to Donald Trump: <i>covfefe</i> corresponds to a tetrahedral metal cluster with a septet spin state.</div>
Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com1tag:blogger.com,1999:blog-2561908612511326974.post-90483701635511005712016-08-07T10:39:00.000+02:002017-05-01T20:18:58.373+02:00"Progress in theoretical chemistry: Biomolecules and Materials" Symposium (Sitges, June 25-29, 2017)<div class="separator" style="clear: both; text-align: center;">
</div>
<div class="separator" style="clear: both; text-align: center;">
<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgEb-TBxbqQmuOft9LWEyW0q340ntZVqevoqIXaOdIf2UrMlIww8ypklOE9Idt7w4Prum40kAkzSVgzSUonL1mBqFu9gLTDWRXCHLMgYEMqKq96-hODbXfZUEnGCvTaZtq6FJkZaDoINZnt/s1600/logo_rseq.png" imageanchor="1" style="clear: left; float: left; margin-bottom: 1em; margin-right: 1em;"><img border="0" height="320" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgEb-TBxbqQmuOft9LWEyW0q340ntZVqevoqIXaOdIf2UrMlIww8ypklOE9Idt7w4Prum40kAkzSVgzSUonL1mBqFu9gLTDWRXCHLMgYEMqKq96-hODbXfZUEnGCvTaZtq6FJkZaDoINZnt/s320/logo_rseq.png" width="99" /></a></div>
<br />
Next year (2017) at the <i><a href="http://www.bienal2017.com/index.php/inicio" target="_blank">XXXVI Reunión Bienal</a> de la <a href="http://www.rseq.org/" target="_blank">Real Sociedad Española de Química</a></i> we (<i><a href="http://www.gonzalojimenezoses.com/" target="_blank">Gonzalo Jiménez-Osés</a>, <a href="http://www.iciq.org/staff/lopez-nuria" target="_blank">Núria López</a> and <a href="http://www.marcelswart.eu/" target="_blank">myself</a></i>) will be organizing a two-day symposium on Theoretical Chemistry with as theme <b>Biomolecules and Materials</b>:<br />
<blockquote class="tr_bq">
<span style="font-family: inherit;">Theoretical and computational chemistry play a major role in the development of chemical processes, and has become an essential tool of (bio)chemical studies. In the field of catalysis, the study of mechanisms is fundamental for understanding and improving the reactions, which is often done using DFT. Also in other fields has computational chemistry become the leading tool to find new discoveries. <b>In this symposium we focus on three topics: (i) chemical bonding, (ii) biomolecular structure and (iii) functional materials.</b> Within the five sessions these three topics will be amply discussed by experts in the field, together with other general topics such as excited states and catalysis.</span></blockquote>
The following invited speakers have been so kind to accept our invitation:
<br />
<ul>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjP2bFMZBpWL08s26tkbS41uVUxFd3c18wAwoGHbvT3WQSxbnL4lgs-9ek6-gCs_tfGtusNNTYrwWdNqRMedNTHY_T3-jsOCm-Zuy0jgHdaxq88IuyZCim78tPV393GPPcJLGK9kWQ-ZXNO/s1600/Comas.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em; text-align: center;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjP2bFMZBpWL08s26tkbS41uVUxFd3c18wAwoGHbvT3WQSxbnL4lgs-9ek6-gCs_tfGtusNNTYrwWdNqRMedNTHY_T3-jsOCm-Zuy0jgHdaxq88IuyZCim78tPV393GPPcJLGK9kWQ-ZXNO/s200/Comas.jpg" /></a><a href="http://www.coperetgroup.ethz.ch/the-group/comas-vives-group/dr--aleix-comas-vives.html" target="_blank">Aleix Comas-Vivas</a> (ETH Zürich, CH)</li>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEivIUwNrHXwU1X0TbR_3RqKNXUr76k3JsDz6jqprwJqVDu11jR1OwzCKtXLJ7rAQFibK27hc4nt7z1dCImjG0hRIQbwPD9h-Y8_ZSWTUiVULQBxWxv5YrOfWDj1eqpztt3SydYklhxwfAcR/s1600/Contreras.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEivIUwNrHXwU1X0TbR_3RqKNXUr76k3JsDz6jqprwJqVDu11jR1OwzCKtXLJ7rAQFibK27hc4nt7z1dCImjG0hRIQbwPD9h-Y8_ZSWTUiVULQBxWxv5YrOfWDj1eqpztt3SydYklhxwfAcR/s200/Contreras.jpg" /></a><a href="http://www.lct.jussieu.fr/pagesperso/contrera" target="_blank">Julia Contreras</a> (Univ. Pierre et Marie Curie Paris, FR)</li>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEg6t5Xy89pwV9n8aSMLCSc7Gs8Ld6eV9Jj511EktXk_fl4rZ9xH1m5hBaoU15JAHSuczzggqFUF46W-OZy9Dxl3OKPMbj_ebs19nunZq-5WHU7pywnmAUT6uVlikABc-5iCvvAeDhniifqD/s1600/Gervasio.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEg6t5Xy89pwV9n8aSMLCSc7Gs8Ld6eV9Jj511EktXk_fl4rZ9xH1m5hBaoU15JAHSuczzggqFUF46W-OZy9Dxl3OKPMbj_ebs19nunZq-5WHU7pywnmAUT6uVlikABc-5iCvvAeDhniifqD/s200/Gervasio.jpg" /></a><a href="https://www.ucl.ac.uk/chemistry/people/francesco-gervasio" target="_blank">Francesco Gervasio</a> (Univ. College London, UK)</li>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEioHYYPA4LR0TKwspCRXmX4cPrj4oMx9FdSQ7ANM7nVli6gBEOmAD8nznMdwAD5IQ5iVZrQ4v3XLzuwnMv40O3fwff6LDDYav4RRCH_NOQEb46OO630jl4ZKpaO0A3ONMKsKdkEo8BEA22W/s1600/Kamerlin.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEioHYYPA4LR0TKwspCRXmX4cPrj4oMx9FdSQ7ANM7nVli6gBEOmAD8nznMdwAD5IQ5iVZrQ4v3XLzuwnMv40O3fwff6LDDYav4RRCH_NOQEb46OO630jl4ZKpaO0A3ONMKsKdkEo8BEA22W/s200/Kamerlin.jpg" /></a><a href="http://www.kamerlinlab.com/" target="_blank">Lynn Kamerlin</a> (Univ. Uppsala, SE)</li>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgkxfBBdFerfjFLWr8wuFnxW-KJnDLTz91aeNd8G4l3drPX7VCtwHG7AATdjcXK9esw0pOuhFjNgX6pQfZWkPC9CIlejeRHq8enDg-nGrUYLPQ8kUduPKGGnqfRNGklrwjxRx0-888vHqdN/s1600/Lodziana.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgkxfBBdFerfjFLWr8wuFnxW-KJnDLTz91aeNd8G4l3drPX7VCtwHG7AATdjcXK9esw0pOuhFjNgX6pQfZWkPC9CIlejeRHq8enDg-nGrUYLPQ8kUduPKGGnqfRNGklrwjxRx0-888vHqdN/s200/Lodziana.jpg" /></a><a href="http://www.ifj.edu.pl/dept/no3/nz31/simulations/home.html" target="_blank">Zbigniew Lodziana</a> (Polish Acad. Sciences Kraków, PL)</li>
<li><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgcbwDxtOzrPDJFRfr49Vhrp0iGBkpBgK7TnqpUNkQ6XrGjPRUXcgBZJImxQwH3m0BxKy7IFQLipGy0kCYePRiRZYyP5cuDvuZDLiiFiJJu5zcBVKsGn7OAY5hu4DCZ99fOwIfp4iNnnrae/s1600/Mennucci.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="123" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgcbwDxtOzrPDJFRfr49Vhrp0iGBkpBgK7TnqpUNkQ6XrGjPRUXcgBZJImxQwH3m0BxKy7IFQLipGy0kCYePRiRZYyP5cuDvuZDLiiFiJJu5zcBVKsGn7OAY5hu4DCZ99fOwIfp4iNnnrae/s200/Mennucci.jpg" /></a><a href="https://www1.dcci.unipi.it/molecolab/people/prof-benedetta-mennucci" target="_blank">Benedetta Mennucci</a> (Univ. Pisa, IT)</li>
</ul>
<br />
<b><span style="font-size: large;">Please reserve the date and join us in Sitges!!!</span></b><br />
<b><span style="font-size: large;"><br /></span></b>
<b><span style="font-size: large;"><br /></span></b>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com008870 Sitges, Barcelona, Spain41.2371851 1.805885999999986841.213303599999996 1.7655454999999867 41.2610666 1.8462264999999869tag:blogger.com,1999:blog-2561908612511326974.post-6388530980057063322016-08-03T10:21:00.000+02:002016-08-06T10:13:54.113+02:00Bratislava Declaration for Young ResearchersThe future of research is in the hands of young researchers, and therefore the <a href="http://yacadeuro.org/">Young Academy of Europe</a> is providing input and advice from a younger generation's perspective – a vital requirement to shape EU-wide Science Policy for the prospering of science in Europe for future generations. One of the most recent outcomes is the <b>Bratislava Declaration of Young Researchers</b>.<br />
<br />
In the past few months the Slovak Presidency of the EU, together with the European Commission (DG Research) brought together a team of young researchers from different backgrounds to write a Declaration by young researchers raising the concerns of young researchers. The resulting document is a collaborative effort reflecting the views of researchers from different career stages, in different working environments, and in different countries. The main aspirations are:<br />
<br />
<ol>
<li>To enable great people to realise their ideas to understand and improve the world.</li>
<li>To achieve sustainable and transparent career trajectories.</li>
<li>To achieve a diverse, collaborative, inter-disciplinary, open and ethical research environment.</li>
<li>To facilitate a healthy work-life balance.</li>
</ol>
<br />
The <a href="http://www.eu2016.sk/data/documents/bratislava-declaration-of-young-researchers-final.pdf">full text</a> (pdf) of the Bratislava Declaration can be found at the website of the <a href="http://www.eu2016.sk/data/documents/bratislava-declaration-of-young-researchers-final.pdf">2016 Slovak Presidency of the EU</a>, and should be used at national and international levels in science policy where possible.<br />
<br />
The Declaration has been explained by Lynn Kamerlin on the <a href="http://voice.euraxess.org/archives/1226">Voice of the Researchers</a>, and has been endorsed by e.g. European Commissioner for Research, Science and Innovation Carlos Moedas <a href="https://twitter.com/moedas/status/755707997524025345">on Twitter</a>, and by others (<a href="http://futureofresearch.org/2016/07/29/the-bratislava-declaration-of-young-researchers/">Future of Research</a>, <a href="http://ec.europa.eu/euraxess/index.cfm/jobs/singleNews/2136">EurAxess</a>, <a href="http://www.kowi.de/en/kowi/news.aspx">Kowi</a>, <a href="https://www.siliconrepublic.com/innovation/bratislava-declaration-eu-young-researchers">Silicon Republic</a>, etc.).<br />
<br />
And now you can endorse the declaration as well! Please go to <a href="http://www.ipetitions.com/petition/bratislava-declaration-of-young-researchers">iPetition and sign the petition</a> (<a href="http://www.ipetitions.com/petition/bratislava-declaration-of-young-researchers">http://www.ipetitions.com/petition/bratislava-declaration-of-young-researchers</a>)!<br />
<i>NB. iPetition asks for a donation, this is <b>not</b> necessary for being able to sign the petition.</i><br />
<i><br /></i>
<i><b>update, Aug. 6, 2016</b>:</i><br />
<i>The Bratislava Declaration now has <a href="http://declaration.mimuw.edu.pl/" target="_blank">its own website</a> as well, with the complete text, and <a href="http://declaration.mimuw.edu.pl/writers/" target="_blank">the profiles of the writers</a> of the Declaration.</i>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0Europe54.5259614 15.255118700000025-13.773431099999996 -149.97925629999997 90 -179.51050629999997tag:blogger.com,1999:blog-2561908612511326974.post-49986278594182788312016-07-01T11:28:00.000+02:002016-07-01T11:28:31.700+02:00ProudToday is a special day for <b>Sílvia Osuna</b>. Not only is it her birthday (<i>Happy Birthday!!</i>), but also she will be given the "2016 FPdGi Scientific Research Award" by the <i>Fundació Princesa de Girona </i>for her research achievements. This is an important moment not only for her, but also for the <i>Institut de Química Computacional i Catàlisi</i> (IQCC) of the <i>Universitat de Girona</i> (UdG). It is the first time that one of our members receives this prestigious award, and both as director of the IQCC and supervisor of her PhD thesis I am feeling extremely PROUD today.<br />
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEg0qgih20Krzqe_q5qm-dQCY3Vz0aKZtdsQqpTmXvqYwvRWUD8oYGwTZJvOEfvVyEk38vU2fVrVTeFaATu92HFsD83-SsTVoiyAnuxwz6MiSO8StWb8r_dwRuPr-P5kTbzbBInEjiYNS-Dw/s1600/151011_noticia_StG_osuna.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em; text-align: center;"><img border="0" height="246" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEg0qgih20Krzqe_q5qm-dQCY3Vz0aKZtdsQqpTmXvqYwvRWUD8oYGwTZJvOEfvVyEk38vU2fVrVTeFaATu92HFsD83-SsTVoiyAnuxwz6MiSO8StWb8r_dwRuPr-P5kTbzbBInEjiYNS-Dw/s400/151011_noticia_StG_osuna.jpg" width="400" /></a></div>
<br />
<span style="font-size: large;">Well done Sílvia!!!</span><br />
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<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgmCEiAfeLuD3BAlfV49T98J1Tgfdf59tacCuRrThFWFHZpjLyGU8hYTU1OzP46PGueABbKCdDObksde9GGuiEYEqjMZNBz53cNQ3g987eFNwcAZiTKKtra697k-kb_pQkyUzCe5DZFUCda/s1600/logo_fpdgi.png" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="200" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgmCEiAfeLuD3BAlfV49T98J1Tgfdf59tacCuRrThFWFHZpjLyGU8hYTU1OzP46PGueABbKCdDObksde9GGuiEYEqjMZNBz53cNQ3g987eFNwcAZiTKKtra697k-kb_pQkyUzCe5DZFUCda/s200/logo_fpdgi.png" width="200" /></a></div>
<br />
It should be added that this is in fact the fourth big prize Sílvia has achieved within the span of one year:<br />
<br />
<ul>
<li>obtained prestigious 5-year Ramón y Cajal fellowship (started 1-1-2016)</li>
<li>obtained prestigious ERC Starting Grant (started 1-5-2016)</li>
<li>won the 2016 FPdGi Scientific Research Award</li>
<li>won the Premio a Jóvenes Investigadores RSEQ 2016</li>
</ul>
<br />
<span style="font-size: large;">Way to go!!! Well done, and keep up the good work!</span><br />
<br />
<i>PS. to my current and future PhD students:</i><br />
<i>I won't judge your capabilities nor achievements in comparison. Every single one of you is awesome!</i>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0Girona, Province of Girona, Spain41.9794005 2.821426400000063941.884969999999996 2.660064900000064 42.073831 2.9827879000000639tag:blogger.com,1999:blog-2561908612511326974.post-54501702791649355932015-11-23T14:00:00.000+01:002016-02-10T16:32:35.568+01:00Fellow of the Royal Society of Chemistry (#updated)Just one word: Happy!!<br />
<br />
<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjCap8NXuHsqwCzwWfC0KihZnJpreNHYez3HktwLmNaFhRFMzjN0JCiHJ_v8pJWeZb3qyOPc8R_6XyZtolzX1Fq8YOJ-qCXQ-GSsHgJwXDvcPtuRux9RyMqwwS4T6aRDYuXYJlJHs07vWc3/s1600/IMG_6769.jpg" imageanchor="1"><img border="0" height="640" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjCap8NXuHsqwCzwWfC0KihZnJpreNHYez3HktwLmNaFhRFMzjN0JCiHJ_v8pJWeZb3qyOPc8R_6XyZtolzX1Fq8YOJ-qCXQ-GSsHgJwXDvcPtuRux9RyMqwwS4T6aRDYuXYJlJHs07vWc3/s640/IMG_6769.jpg" width="448" /></a><br />
<br />
Elected as Fellow of the Royal Society of Chemistry.<br />
<br />
<b>#update#</b><br />
Today I received the copy of The Times (Jan 21, 2016, p. 57), where it is officially announced.<br />
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgkITHSe4c-UCBAUGAOY0Xxf7HYad-yXUUIS-9YtfR6M9awIQjO0X-rjCJtrOunJHVfit7KMm65GXiWb2hWVWnbRnq6_m4lQn70PPF0Jx44NGF1eGEWQ1SEkqr_YWyQxS0Sa5mAkS8dpRSW/s1600/CCF10022016_2.jpg" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" height="110" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgkITHSe4c-UCBAUGAOY0Xxf7HYad-yXUUIS-9YtfR6M9awIQjO0X-rjCJtrOunJHVfit7KMm65GXiWb2hWVWnbRnq6_m4lQn70PPF0Jx44NGF1eGEWQ1SEkqr_YWyQxS0Sa5mAkS8dpRSW/s400/CCF10022016_2.jpg" width="400" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">The Times, 21 Jan. 2016, p. 57</td></tr>
</tbody></table>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiDyIDtzvWRcPJ3WNjSWO-5rA5sVFFLF942T7swEpHGoHthtrNy_Q9ELCBfB5SWg-9BYzlE5KadH0C8UYa-ITReFLkevlfTTIZ_meqCIj-8v2Kq1Vsl60wgYfeTgQWNNVyq5WZ5_tqQNZqb/s1600/CCF10022016_3.jpg" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" height="640" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiDyIDtzvWRcPJ3WNjSWO-5rA5sVFFLF942T7swEpHGoHthtrNy_Q9ELCBfB5SWg-9BYzlE5KadH0C8UYa-ITReFLkevlfTTIZ_meqCIj-8v2Kq1Vsl60wgYfeTgQWNNVyq5WZ5_tqQNZqb/s640/CCF10022016_3.jpg" width="358" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">List of new Fellows of the Royal Society of Chemistry</td></tr>
</tbody></table>
<a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgkITHSe4c-UCBAUGAOY0Xxf7HYad-yXUUIS-9YtfR6M9awIQjO0X-rjCJtrOunJHVfit7KMm65GXiWb2hWVWnbRnq6_m4lQn70PPF0Jx44NGF1eGEWQ1SEkqr_YWyQxS0Sa5mAkS8dpRSW/s1600/CCF10022016_2.jpg" imageanchor="1"></a><br />Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0Girona, Province of Girona, Spain41.9794005 2.821426400000063941.884969999999996 2.660064900000064 42.073831 2.9827879000000639tag:blogger.com,1999:blog-2561908612511326974.post-76969084260083690862015-06-17T18:18:00.002+02:002017-04-30T19:26:04.220+02:00PhD scholarship available in Girona<div class="separator" style="clear: both; text-align: center;">
</div>
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEi8osXjocrILyHKc6O08GaOvJhwtbwoiYrillLgVdetGXdkvkXj3QB3brZtE9IPyYq5LT6t4nmfeidtzWpxyOi-BTtCIqGHAidFwf1o8t9aIrO2hnIabZKHf5sHrrj5I0Lj275eVFAAvvss/s1600/backs_jobs.jpg" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" height="180" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEi8osXjocrILyHKc6O08GaOvJhwtbwoiYrillLgVdetGXdkvkXj3QB3brZtE9IPyYq5LT6t4nmfeidtzWpxyOi-BTtCIqGHAidFwf1o8t9aIrO2hnIabZKHf5sHrrj5I0Lj275eVFAAvvss/s320/backs_jobs.jpg" width="320" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;"><i>Come to Girona for a PhD</i></td></tr>
</tbody></table>
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"><br /></span>
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;">We are looking for candidates for a 4-year PhD-scholarship from the </span><a href="http://www.mineco.gob.es/" style="background-color: white; color: #4a442a; font-family: 'Arial Black', ArialBlack, Helvetica, sans-serif; font-size: 14.3999996185303px; font-weight: bold; text-align: justify; text-decoration: none; widows: 1;" target="_top">Spanish Ministry of<i>Economía y Competitividad</i> (MINECO)</a><span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;">. More info (in Spanish) about the application can be found at </span><a href="http://www.boe.es/diario_boe/txt.php?id=BOE-A-2015-6508" style="background-color: white; color: #4a442a; font-family: 'Arial Black', ArialBlack, Helvetica, sans-serif; font-size: 14.3999996185303px; font-weight: bold; text-align: justify; text-decoration: none; widows: 1;" target="_top">the official page with the regulations of the call</a><span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;">. </span><br />
<br style="background-color: white; font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; text-align: justify; widows: 1;" />
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;">Online application can be done </span><a href="http://www.idi.mineco.gob.es/portal/site/MICINN/menuitem.dbc68b34d11ccbd5d52ffeb801432ea0/?vgnextoid=fed2bf0be2c6d410VgnVCM1000001d04140aRCRD" style="background-color: white; color: #4a442a; font-family: 'Arial Black', ArialBlack, Helvetica, sans-serif; font-size: 14.3999996185303px; font-weight: bold; text-align: justify; text-decoration: none; widows: 1;" target="_top">at this page</a><span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"> (</span><u style="background-color: white; font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; text-align: justify; widows: 1;">DEADLINE: June 29, 2015, 15.00h</u><span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;">). See <a href="http://www.marcelswart.eu/jobs_fpi2015.html" target="_blank">my website for more details</a>.</span><br />
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"><br /></span>
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"><b>Our project:</b></span><br />
<div class="myjust" style="font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; padding-left: 5px; padding-right: 5px; text-align: justify; widows: 1;">
<u>Title</u>: Spin state and enzymatic catalysis based on bottom-up computational design<br />
<u>Reference</u>: CTQ2014-59212-P</div>
<div>
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"><b><br /></b></span>
<span style="background-color: white; font-family: "geneva" , "helvetica" , sans-serif; font-size: 14.3999996185303px; text-align: justify;"><b>Research topics:</b></span></div>
<div>
<ul style="font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; widows: 1;">
<li style="margin-left: -15px;">Spin state catalysis</li>
<li style="margin-left: -15px;">Oxidation states</li>
<li style="margin-left: -15px;">Molecular recognition</li>
<li style="margin-left: -15px;">Enzymatic catalysis</li>
<li style="margin-left: -15px;">Methodological advances</li>
</ul>
<b style="background-color: white; font-family: Geneva, Helvetica, sans-serif; font-size: 14px; text-align: justify; widows: 1;">Requisites:</b></div>
<div>
<ul style="font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; widows: 1;">
<li style="margin-left: -15px;">Have a Master in Computational Chemistry and Catalysis (or related subject)<br /><i>Candidates should have finished this Master <u>at the start of the contract</u>; the start of the contract is foreseen for Dec. 2015/Jan. 2016</i></li>
<li style="margin-left: -15px;">Be admitted into a doctoral program <u>at the start of the contract</u></li>
<li style="margin-left: -15px;">Not already have the PhD-degree</li>
<li style="margin-left: -15px;">Not having had a PhD-contract for more than 12 months <u>at the moment of application</u></li>
<li style="margin-left: -15px;">Not having had a PhD-scholarship from the Spanish government (within the<i>Plan Estatal de Investigación, Desarrollo e Innovación Tecnoógica</i> or similar<i>Plan Nacionals</i>) before</li>
</ul>
<div>
<b style="background-color: white; font-family: Geneva, Helvetica, sans-serif; font-size: 14px; text-align: justify; widows: 1;">Documentation needed:</b></div>
<div>
<ul style="font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; widows: 1;"></ul>
</div>
</div>
<div>
<ul style="font-family: Geneva, Helvetica, sans-serif; font-size: 14.3999996185303px; widows: 1;">
<li style="margin-left: -15px;">Copy of passport or national identity card</li>
<li style="margin-left: -15px;">Curriculum vitae (in English and/or Spanish)</li>
<li style="margin-left: -15px;">Academic certificate (degree) in English or Spanish<br />(<i>or accompanied by an official translation into English or Spanish</i>)</li>
<li style="margin-left: -15px;">Academic certificate (Master, current status) in English or Spanish<br />(<i>or accompanied by an official translation into English or Spanish</i>)</li>
</ul>
</div>
Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0Girona, Province of Girona, Spain41.9794005 2.821426400000063941.884969999999996 2.660064900000064 42.073831 2.9827879000000639tag:blogger.com,1999:blog-2561908612511326974.post-52617359061829271312015-05-22T15:39:00.002+02:002015-05-22T15:39:47.029+02:00Sign petition against budget cuts to COST programToday I received a <a href="http://www.cost.eu/media/newsroom/governing-board-alarmed-diminishing-budget-EFSI" target="_blank">troubling message from the COST Office</a> that the H2020-budget for the COST program is proposed to be cut. I don't agree to these cuts for a number of reasons:<br />
<br />
<ul>
<li>The COST program has a special place within H2020, and fosters the collaboration of scientists from different countries. Moreover, it actively promotes the participation in research of young researchers, investigators from less research-intense countries, and promotes a gender-balanced participation.</li>
<li>As Chair as one of the COST Actions I admire these networking tools, and the scientific output they create. The main outcome of the COST program is not an sich the scientific publications (although it fosters these significantly), but creating an open mind to science and how to achieve things collectively.</li>
<li>For all these reasons, I wholeheartedly support the petition by COST to have stable and adequate budget for Science in general, and the COST program in particular.</li>
</ul>
<br />
Therefore I would ask all to <a href="https://forms.cost.eu/petition" target="_blank">sign the petition</a> by the COST Office. More information about the proposed budget cuts can be found <a href="http://www.cost.eu/media/newsroom/governing-board-alarmed-diminishing-budget-EFSI" target="_blank">at the COST website</a>.<br />
<br />
Petition link: <a href="https://forms.cost.eu/petition">https://forms.cost.eu/petition</a><br />
<br />Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com1tag:blogger.com,1999:blog-2561908612511326974.post-80115633663787335282015-01-30T12:45:00.000+01:002015-01-30T12:45:27.185+01:00Highly cited paper: Accurate spin-state energiesNice. I saw that my <a href="http://dx.doi.org/10.1021/ct800277a" rel="nofollow" target="_blank">2008 paper in <i>J. Chem. Theory Comput.</i> <b>2008</b>, <i>4</i>, 2057-2066</a> has become recognized by ISI Web of Knowledge (Essential Science Indicators) as a Highly Cited Paper..<br />
<br />
<table align="center" cellpadding="0" cellspacing="0" class="tr-caption-container" style="margin-left: auto; margin-right: auto; text-align: center;"><tbody>
<tr><td style="text-align: center;"><a href="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjytwfWakUZz3-Hb1A10EXiaH0e5T99xRi0VIM-qubysoYQ_tmkFhTd79UtXxv02bDU8eA2eA5Fp1iZjx1Uaqt3QIqqQoOhlhzIU_ypoyjeTklhcrwujUpAp18Ysf3IKkI43rN30prKXtiK/s1600/highly_cited.tiff" imageanchor="1" style="margin-left: auto; margin-right: auto;"><img border="0" src="https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEjytwfWakUZz3-Hb1A10EXiaH0e5T99xRi0VIM-qubysoYQ_tmkFhTd79UtXxv02bDU8eA2eA5Fp1iZjx1Uaqt3QIqqQoOhlhzIU_ypoyjeTklhcrwujUpAp18Ysf3IKkI43rN30prKXtiK/s1600/highly_cited.tiff" height="400" width="359" /></a></td></tr>
<tr><td class="tr-caption" style="text-align: center;">Highly cited paper</td></tr>
</tbody></table>
In that paper I reported how the OPBE functional (<a href="http://dx.doi.org/10.1080/0026897042000275017" rel="nofollow" target="_blank">reported in <i>Mol. Phys. </i><b>2004</b>, <i>102</i>, 2467-2474</a>) can be used perfectly for obtaining spin-state energies of iron complexes. This is a hot-topic area, which has led to a <a href="http://www.cecam.org/workshop-0-671.html" rel="nofollow" target="_blank">CECAM/ESF-Workshop</a> in Zaragoza (Sept. 2012, see <a href="http://dx.doi.org/10.1038/nchem.1533" rel="nofollow" target="_blank"><i>Nature Chem.</i> <b>2013</b>, <i>5</i>, 7-9</a>) and a COST Action (<a href="http://www.cost.eu/COST_Actions/cmst/Actions/CM1305" target="_blank">CM1305</a>, <a href="http://www.ecostbio.eu/" rel="nofollow" target="_blank">ECOSTBio</a>). See also previous blog entries here on <a href="http://trends-in-science.blogspot.com/2012/12/spin-states-real-problem.html" target="_blank">the CECAM/ESF workshop</a>, and <a href="http://trends-in-science.blogspot.com/2014/01/ecostbio-cost-action-cm1305.html" target="_blank">on ECOSTBio</a>.<br />
<br />
The excellent performance of OPBE is now widely recognized and reported, not just for iron, but also for other first-row transition-metals.Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0La Bisbal d'Empordà, Girona, Spain41.9586483 3.03978870000003141.9350338 2.9994482000000309 41.9822628 3.0801292000000311tag:blogger.com,1999:blog-2561908612511326974.post-91716297760090369122015-01-09T14:28:00.000+01:002015-01-09T14:28:00.287+01:00"Open Data" opened by ElsevierIn the Xmas-holiday I received a message by Elsevier about the possibility to <a href="http://www.elsevier.com/about/research-data/open-data" target="_blank">store raw research data online at ScienceDirect</a>. Since the issue of Open Data is getting more and more important within the current research climate, this is an interesting initiative. For the moment, this is just a pilot program including 20 of its journals, but it might become a general possibility for all of its journals in the future.<br />
<br />
I have not looked into the details of the program, so am not sure exactly what are strong and weak points. Questions that come to mind are:<br />
<ul>
<li>who is responsible for the curation of the data?</li>
<li>is it possible to change <a href="http://www.elsevier.com/about/open-access/open-access-policies/oa-license-policy/user-licenses" target="_blank">the CC-BY license to a CC-BY-NC-ND license</a>?</li>
<li>should reviewers take the additional burden of sifting through the raw research data? And this <a href="http://trends-in-science.blogspot.com/2014/03/rewarding-reviewers.html" target="_blank">without being rewarded for their work</a>? Because according to Elsevier, it will be the duty of reviewers and editors to do so: "<a href="http://www.elsevier.com/about/research-data/open-data" target="_blank">Editors and reviewers validate that the submitted material is indeed considered to be raw research data in this field</a>".</li>
<li>which kind of raw data should be made available?</li>
<li>will the raw data get its own Digital Object Identifier (DOI) to make it easier to credit the author(s) of the data?</li>
<li>who will be the owner of the raw data? The author(s) or Elsevier?</li>
<li>who will be the author(s) of the raw data? All authors for the corresponding paper or only those that were involved in its generation? (in an international collaborative research project this may become an interesting aspect)</li>
<li>when can the raw data be added to the paper? Only at submission time? </li>
<li>What if parts of the data (which are not at all discussed or relevant for the current paper) will be used again for other future (or concurrent) papers?</li>
<li>Related to this last point: is there the possibility of an embargo during which the data have been deposited but not yet made public until other concurrent paper(s) have been published?</li>
</ul>
<div>
These are important issues that should be taken into consideration when deciding (or not) to publish raw data (in general), and within this particular pilot program as well. Nevertheless, an interesting initiative that should be studied in more detail, and could be leading to other editorial houses to follow suit.<br />
<br />
This initiative is highly relevant for and very much related to <a href="http://yacadeuro.org/news/YAE_OpenScience_Statement" target="_blank">a YAE Statement on Open Science</a> that was <a href="http://yacadeuro.org/news.htm" target="_blank">released on Jan. 6, 2015</a>, and which was prepared by the Open Science Task Force YAE (to which I belonged).</div>
Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0tag:blogger.com,1999:blog-2561908612511326974.post-52619356306557520002015-01-04T22:43:00.001+01:002015-01-04T22:43:52.735+01:00Third New Year's resolution: Be creative!!!A few weeks ago I <a href="http://www.scm.com/News/Newsletters/NewsletterOct14.html" target="_blank">gave a webinar on the QUILD program</a> that I designed (and programmed), and while doing the preparations for it, I noticed that I hadn't updated several things in the general release, nor had been adding several new features that I had in mind. (note that the webinar itself <a href="http://t.co/Bg4yl4R6YV" target="_blank">can be viewed here</a>)<br />
<br />
Apart from that, I also had to prepare some figures and TOCs, which in the past months had become the last item on the list. In this case, I really needed/wanted to make it work because like they say "one good figure tells more than a thousand words". <a href="http://trends-in-science.blogspot.com/2012/10/my-chem-coach-carnival.html" target="_blank">I'm prejudiced here</a>, because my father was working as an accountant in a family-run printer company, where he was involved in the type-setting, design, until the actual printing process. Like him I am working mainly with numbers, and like him I am fascinated by the beauty of design.a<br />
<br />
The creation of a beautiful design, be it for a figure in a paper, a TOC entry, a journal cover, a website, etc. is an important process. This is not just so for the final outcome, but also because of the thought process that is involved in it. No successful design has appeared just like that. Some deliberation is involved, after some initial attempts to define the target, and seeing if it works or not (or at least, it works like that in my case).<br />
<br />
This creative process helps one to reflect upon the project itself, and I myself have noticed that often some new ideas spring to mind, that could be used either within the same project to make it more complete, or will lead to a completely new project. Creative thinking is at the heart of scientific life, so the third objective for 2015 is: <b>Be creative!</b><br />
<br />
<span style="font-size: x-small;">a) the design of my website based on my own photos is my private dedication to his memory</span>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0La Bisbal d'Empordà, Girona, Spain41.9586483 3.03978870000003141.9350338 2.9994482000000309 41.9822628 3.0801292000000311tag:blogger.com,1999:blog-2561908612511326974.post-22398297693482162772015-01-02T22:37:00.000+01:002015-02-14T10:58:44.461+01:00Second New Year's resolution: Make 2015 epic!Today I updated <a href="http://www.marcelswart.eu/group/funding.html" target="_blank">the "Funding" page at my website</a>, where I had to put one European exchange project (CANIOC) and my main national project from <i>Current</i> into <i>Past</i>. If it were not for the COST Action I'm leading (<a href="http://www.ecostbio.eu/" target="_blank">CM1305, ECOSTBio</a>), I would be basically penniless and unable to go anywhere.<br />
Of course, there are proposals under revision, which without any doubt will be granted soon (<i>I'm always optimistic, but also realistic, so way way way back in my mind I'm preparing for the worst</i>), but still I was not happy while I was making the changes (#WelcomeToSpain).<br />
<br />
And then I saw a tweet about "<a href="http://www.edutopia.org/blog/3-steps-make-2015-epic-vicki-davis?utm_source=twitter&utm_medium=post&utm_campaign=blog-make-2015-epic" target="_blank">3 Steps to make 2015 epic</a>"... The bottom line:<br />
GET UP YOUR GUMPTION!<br />
<br />
<ol>
<li>Learn from mistakes and get smarter because of it</li>
<li>Set one big goal, and make it work</li>
<li>Do something out of the ordinary every day on your path to realizing step 2</li>
</ol>
<br />
Funny thing is, this comes in sync with Jamie Oliver ("the naked chef") who has a new interesting initiative: the <a href="https://twitter.com/jamieoliver/status/551059839397687296" target="_blank">YOU-app</a>:<br />
<br />
<table style="background-color: white;"><tbody>
<tr><td height="48" width="48"><img height="48" src="data:image/png;base64,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" style="border: 2px solid white;" width="48" /></td><td><b>getyouapp</b><br />
@getyouapp is about simple micro-actions. Launched today with @jamieoliver! Download from here: http://t.co/WbWYVbT3ZQ #youappwithjamie<br />
<a href="https://twitter.com/jamieoliver/status/550664758610112513">01/01/2015 15:47</a></td></tr>
</tbody></table>
<br />
<div>
Every-day micro-actions in order to help people "make change happen in their own life". As they mention on the AppStore:</div>
<div>
<br /></div>
<div>
<span style="background-color: white; color: #898989; font-family: 'Lucida Grande', 'Lucida Sans Unicode', Arial, Verdana, sans-serif; font-size: 12px; line-height: 18px;">What’s our philosophy?</span><br />
<span style="background-color: white; color: #898989; font-family: 'Lucida Grande', 'Lucida Sans Unicode', Arial, Verdana, sans-serif; font-size: 12px; line-height: 18px;">At YOU-app, we believe in micro-action.</span><br />
<span style="background-color: white; color: #898989; font-family: 'Lucida Grande', 'Lucida Sans Unicode', Arial, Verdana, sans-serif; font-size: 12px; line-height: 18px;">Change doesn’t just happen one morning. Your life is the sum of all those small actions and habits you do every day.</span><br />
<span style="background-color: white; color: #898989; font-family: 'Lucida Grande', 'Lucida Sans Unicode', Arial, Verdana, sans-serif; font-size: 12px; line-height: 18px;">With YOU-app we want to empower you to make change happen,</span><br />
<span style="background-color: white; color: #898989; font-family: 'Lucida Grande', 'Lucida Sans Unicode', Arial, Verdana, sans-serif; font-size: 12px; line-height: 18px;">because every choice you make is significant.</span></div>
<div>
<br /></div>
<div>
<b>Two different approaches, but with the same goal. I'm already committed: 2015 will be epic!!!!</b></div>
<div>
<span style="font-size: x-small;"><br /></span></div>
<div>
<span style="font-size: x-small;"><i>PS.</i></span></div>
<div>
<span style="font-size: x-small;"><i>I'm cheating a little bit, because I <b>know</b> 2015 will be epic:</i></span></div>
<span style="font-size: x-small;"><i>1) COST Action meetings in Marseille and Belgrade, and summer-school in Groningen</i></span><br />
<span style="font-size: x-small;"><i>2) Wiley book on "Spin states in biochemistry and inorganic chemistry"</i></span><br />
<span style="font-size: x-small;"><i>3) Preparations for a splendid Girona Seminar 2016</i></span><br />
<span style="font-size: x-small;"><i>4) Annual meeting of theoretical chemistry groups in Girona</i></span><br />
<span style="font-size: x-small;"><i>5) Wonderful science taking place with nice results (and papers)</i></span><br />
<span style="font-size: x-small;"><i>6) PhD scholarship for Adrià Romero</i></span><br />
<span style="font-size: x-small;"><i>7) Marie Curie fellowship for Ferran Feixas</i></span><br />
<span style="font-size: x-small;"><i>8) etc.</i></span><br />
<span style="font-size: x-small;"><i>9) etc.</i></span><br />
<span style="font-size: x-small;"><i>[points 6-9 will become clear during the year :-)]</i></span><br />
<span style="font-size: x-small;"><i><br /></i></span>
<span style="font-size: x-small;"><i>PS.2</i></span><br />
<span style="font-size: x-small;"><i>This blog post is indeed inspired by these two initiatives :-)</i></span><br />
<span style="font-size: x-small;"><i><br /></i></span>
<b>Update (4/1/2015):</b><br />
Today we read a <a href="http://www.trouw.nl/tr/nl/4492/Nederland/article/detail/3822377/2015/01/04/Isa-Hoes-Na-vier-jaar-praat-mijn-lichaam-weer-tegen-me.dhtml" target="_blank">moving piece in a Dutch newspaper</a>, Trouw, about the Dutch actress Isa Hoes. She was married to (arguably) the best Dutch actor of the past twenty years, <a href="http://en.wikipedia.org/wiki/Antonie_Kamerling" target="_blank">Antonie Kamerling</a>, and unfortunately is now widow after he took his own life four years ago after a long time of depression.<br />
The most important of this interview is about her own life, and the choices she made, or rather refused to make. Similar to the the 'micro-actions' of the YOU-app or the "Gumption"-approach, it is all about letting go of the fears for failure... She mentions two examples, one metaphorical of standing at the edge of a swimming pool and hesitating to jump in ("just do it, you will notice you will be able to keep your head up"), another more practical experience which she had with Antonie: when you see something you want to do (a night out, a dinner, a theatre), make the arrangements, buy the tickets and don't worry about a baby-sitter (or dog-sitter), this will sort itself out in the end. In the end, it's the same philosophy returning again and again: Make it happen, make 2015 epic!<br />
<br />
<b>Update2 (14/2/2015):</b><br />
I have filled in points 6 and 7 above, because in the past couple of weeks we've had some good news about a PhD scholarship for Adrià Romero, and a Marie-Curie fellowship for Ferran Feixas. <b>Congrats! Let's make 2015 epic!</b><br />
<b><br /></b>Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0La Bisbal d'Empordà, Girona, Spain41.9586483 3.03978870000003141.9350338 2.9994482000000309 41.9822628 3.0801292000000311tag:blogger.com,1999:blog-2561908612511326974.post-1664969598127851212015-01-01T22:25:00.000+01:002015-01-02T22:37:29.659+01:00New Year's resolution: Be alert!!!Today while I was searching for something else, I suddenly came across <a href="http://blogs.nature.com/thescepticalchymist/2013/06/correctingtherecord.html" target="_blank">this blog-entry</a> at <a href="http://blogs.nature.com/thescepticalchymist/" target="_blank"><i>Nature Chemistry</i>'s blog</a>:<br />
<br />
<div class="article-type" style="color: #a1aeb7; float: none; font-family: arial, helvetica, clean, sans-serif; font-size: 13px; font-weight: bold; letter-spacing: -0.5px; line-height: 20px; margin-bottom: 15px; padding: 0px; text-transform: uppercase;">
<span class="journal-title" style="font-style: italic;">NATURE CHEMISTRY</span><span class="divider" style="padding: 0px 0.2em;"> | </span>THE SCEPTICAL CHYMIST</div>
<h1 class="wpn-post-title entry-title article-heading" style="clear: left; color: #222222; font-family: arial, helvetica, clean, sans-serif; font-size: 26px; font-weight: normal; letter-spacing: -0.5px; line-height: 1.15; margin: 0px 0px 15px; padding: 0px;">
<a href="http://blogs.nature.com/thescepticalchymist/2013/06/correctingtherecord.html" style="cursor: default !important; text-decoration: none !important;">Correcting the record</a></h1>
<div class="wpn-byline" style="color: #333333; font-family: arial, helvetica, clean, sans-serif; font-size: 13px; line-height: 20px; margin-bottom: 15px; padding: 0px;">
<time datetime="2013-06-04T09:56:43+01:00" pubdate=""><span class="published"><abbr class="value" style="border: 0px;" title="2013-06-04">04 Jun 2013 </abbr>|<abbr class="value" style="border: 0px;" title="09:56:43+0100"> 09:56 BST</abbr></span></time><span class="divider" style="padding: 0px 0.2em;"> | </span>Posted by <span class="author vcard"><a class="url fn n" href="http://blogs.nature.com/thescepticalchymist/author/Stuart-Cantrill" style="color: #1f699b; text-decoration: none;" title="Stuart Cantrill">Stuart Cantrill</a></span><span class="divider" style="padding: 0px 0.2em;"> | </span><span class="category"><span class="before">Category: </span><a href="http://blogs.nature.com/thescepticalchymist/category/stuart-cantrill" rel="tag" style="color: #1f699b; text-decoration: none;">Stuart Cantrill</a></span></div>
In it, NC's editor Stuart Cantrill admits that all journals can make mistakes (which is normal) and highlights two corrections for <i>Nature Chemistry</i> papers, both of which have been brought forward on Twitter (yes, Science2.0 works!).<br />
<br />
One of them was based on a doubt I had while preparing <a href="http://www.compchemhighlights.org/2012/04/exchange-enhanced-open-shell-states.html" target="_blank">a post</a> on the <a href="http://www.compchemhighlights.org/" target="_blank">Computational Chemistry Highlights</a> about the <a href="http://dx.doi.org/10.1038/NChem.943" target="_blank">exchange-enhanced reactivity</a> phenomena as <a href="http://dx.doi.org/10.1038/NChem.943" target="_blank">described by Sason Shaik in <i>Nature Chemistry</i> </a>and <a href="http://dx.doi.org/10.1002/anie.201200689" target="_blank">applied in <i>Angewandte Chemie</i></a>. I contacted Stu through a DM (<i>direct message</i> for Twitter-newbies) upon which he proceeded forward which led eventually to the correction.<br />
<br />
The funny thing was that I had totally forgotten about my DM until I saw the <a href="http://blogs.nature.com/thescepticalchymist/2013/06/correctingtherecord.html" target="_blank">"Correcting the record"</a> post by Stu today. So, my self-imposed first New Year's resolution is to be more alert to these things...<br />
<br />
<br />
<br />
<br />Marcel Swarthttp://www.blogger.com/profile/06054856496155845443noreply@blogger.com0La Bisbal d'Empordà, Girona, Spain41.9586483 3.03978870000003141.9350338 2.9994482000000309 41.9822628 3.0801292000000311