Monthly Archives: November 2022
The 20th Mexican Meeting on Theoretical Physical Chemistry (RMFQT) just occurred last week and it was a special edition for various reasons: The fact this meeting has been organized for two decades speaks volumes about a thriving national scientific community; being the 20th anniversary, the comitee saw fit to hold it at the very same place where it first began, Cuernavaca, an idyllic warm town just an hour south of Mexico City. And last, but certainly not least, it also served as a frame for a homage to one of the great minds in the field of DFT and electronic structure research, Dr. Alberto Vela-Amieva.
Prof. Vela was born in Mexico City in 1956. As an undergraduate he worked with the late Prof. Andoni Garritz at UNAM, his dissertation was titled “Atomic Charge Distribution in Molecular Calculations by Multiple Dispersion“. He then got a PhD from Prof. José Luis Gázquez with a thesis titled “Time Independent Response Coefficients in Atoms and Molecules“, which was awarded the Weuznann Best Thesis Award (1990) from the Mexican Academy of Sciences. His contributions to theoretical chemistry are too many to list in this post, but some of the most relevant are his development of Exchange and Correlation functionals, Chemical Reactivity within the frame of DFT (a name he very much prefers over ‘conceptual DFT’), and the development of deMon from his days back in Montreal. Prof. Alberto Vela is now a full Professor at the Center for Research and Advanced Studies (CINVESTAV) where he continues inspiring the new generation of scientists in the field.
Endowed with a great sense of humor, he shared one of his pet peeves with the audience during his speech at the RMFQT: The use and abuse of B3LYP, and he did so through a collection of memes found mostly on Twitter where he constantly lurks from behind the curtains. Indeed, B3LYP has become a laughing stock for Comp Chemists worldwide since it is usually regarded as an Ehrlich’s silver bullet of sorts, a one-size-fits-all solutions to electronic structure. Inevitably, every time someone mentions it with him in the audience, we all turn our heads to watch for his reaction, even if it’s just a small twinkle in his eye.
These meetings are great opportunities to establish collaborations, learning new things, and to catch up with old friends, it’s great to have them back after three years (2020 was suspended by COVID-19 and 2021 took place online.)
Long life to Pro. Alberto Vela and to the RMFQT! Check out some of the talk titles in their Twitter feed RMFQT.
Regarding my lab, my students had an outstanding participation with their posters! Samantha Martínez has developed a python based tool to quickly assess the size of a large library of molecules. Miguel Porras laid out his research plan and first results for the inclusion of a library of molecules into an abasic site for a short DNA strand and evaluate their interaction energies. Cristian works also with exogenous DNA and showed his Eint calculations for natural and unnatural nucleotides. Humberto showed his results on Singlet Fission for carotenoids, whereas Emanuel worked a TD-DFT benchmark for their excited states. Ricardo Padilla is on the verge of publishing his work on a method to calculate polarons and bipolarons in PEDOT oligomers. Leo presented his work we recently published in Chem. Science. Finally, Gustavo Mondragón gave a talk on his last results published in JCTC and some unpublished results soon to be submitted.