Skip to main content

"Progress in theoretical chemistry: Biomolecules and Materials" Symposium (Sitges, June 25-29, 2017)


Next year (2017) at the XXXVI Reunión Bienal de la Real Sociedad Española de Química we (Gonzalo Jiménez-Osés, Núria López and myself) will be organizing a two-day symposium on Theoretical Chemistry with as theme Biomolecules and Materials:
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. In this symposium we focus on three topics: (i) chemical bonding, (ii) biomolecular structure and (iii) functional materials. 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.
The following invited speakers have been so kind to accept our invitation:

Please reserve the date and join us in Sitges!!!


Comments

Popular posts from this blog

Impact of Plan S on Chemistry research in Europe

Below is given a list of journals that are present at the DOAJ (Directory of Open Access Journals) and that are listed in one of the seven categories in Chemistry in the Journal Citation Reports (JCR): ·CHEMISTRY, ANALYTICAL ·CHEMISTRY, APPLIED ·CHEMISTRY, INORGANIC & NUCLEAR ·CHEMISTRY, MEDICINAL ·CHEMISTRY, MULTIDISCIPLINARY ·CHEMISTRY, ORGANIC ·CHEMISTRY, PHYSICAL 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 iScienceChem Squared
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 (2.0% of all Chemistry journals in JCR!!!!) that I recognize[1]:
·ACS Central Science·Catalysts·Chemical Science·ChemistryOpen·Croatica Chemica Acta·Frontiers in Chemistry·International Journal of Molecular Sciences·Journ…

Impact of Plan-S on European Research in 10 scientific disciplines

A few weeks ago I posted already the troubling current situation for Chemistry, where out of 553 journals listed in Journal Citation Reportsonly 48 journals[1] are included in the Directory of Open Access Journals (DOAJ), and only 11 were known to me (i.e. 2.0%).

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. Out of the total of 4773 journals listed in JCR for these disciplines, only 399 are listed in DOAJ (8.4%).

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 for the ten fields of science listed below, only ca. 2-4% of scientific journals is currently compliant with Plan S.

FieldNr. in JCRNr. in DOAJBio…

Exotic chemistry trumps nature

A few weeks ago the Twitter world was surprised by several Tweets where Chemistry played a big role. First of all, @StuartCantrill posted a cry for help:
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 — Stuart Cantrill (@stuartcantrill) May 26, 2017 A few days later there was a late-night typo by @RealDonaldTrump:
Despite the constant negative press covfefe — Donald J. Trump (@realdonaldtrump) May 30, 2017 which was deleted the next day (but that does not work), and replaced by a challenge:
Who can figure out the true meaning of "covfefe" ??? Enjoy! — Donald J. Trump (@realDonaldTrump) May 31, 2017
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 ADF program):
something like this?
(cyclic Lv3 trimer with odd orbitals) pic.twit…