The Computational Chemistry Comparison and Benchmark DataBase (CCCBDB) from the National Institute of Standards and Technology (NIST) collects experimental and calculated thermochemistry—related values for 1968 common molecules, constituting a vast source of benchmarks for various kinds of calculations. In particular, scaling factors for vibrational frequencies are very useful when calculating vibrational spectra.

Having a paper rejected is one of the certainties of academic life. While there are some strategies to decrease the probability of facing a rejection, today I want to focus on my tips to deal with them—particularly for the benefit of younger scientists.

For the past few weeks, some chemists of the worldwide Latinx community have been cooking an online project devoted to showcase the important contributions to chemistry made by workers, students, and researchers from Latinamerican origin. The result is the #LatinXChem Twitter Poster Contest which will take place 7th September during a 24 hour span and the corresponding Twitter account @latinxchem (go follow it now!

The admission process for graduate studies at the National Autonomous University of Mexico (UNAM) is about to begin and I have wide open spaces in my lab for people interested in getting a PhD in the field of applied computational chemistry.

The canonical molecular orbital depiction of an electronic transition is often a messy business in terms of a ‘ chemical ‘ interpretation of ‘ which electrons ‘ go from ‘ which occupied orbitals ‘ to ‘ which virtual orbitals ‘. Natural Transition Orbitals provide a more intuitive picture of the orbitals, whether mixed or not, involved in any hole-particle excitation.

As a continuation of our previous work on estimating pKa values from DFT calculations for carboxylic acids, we now present the complementary pKb values for amino groups by the same method, and the coupling of both methodologies for predicting the isoelectric point -pI- values of amino acids as a proof of concept.

We’re always happy at the lab when a student defends their dissertation thesis and now it was the turn of Raúl Márquez-Avilés to do so with flying colors.

Funny enough I was unable to log into my Linux (Ubuntu) session and I realized this might be a more common problem that it seemed. So, if you keep getting redirected to the login screen after typing your correct password over and over (and over and over), there’s no need to panic.

We’re sad to begin this year by saying farewell to Dr. Jacinto Sandoval-Lira who held a postdoc position in our lab for two years with a DGAPA – UNAM scholarship, a very competitive and highly sought-after position here in Mexico.

This time I try delivering a personal video post to close this #IYPT2019 celebrations. I hope you find it interesting. I invite you all to always imitate molecules and react!

It was my distinct pleasure for me to participate in the organization of the latest edition of the Mexican Meeting on Theoretical Physical Chemistry, RMFQT which took place last week here in Toluca. With the help of the School of Chemistry from the Universidad Autónoma del Estado de México. This year the national committee created a Lifetime Achievement Award for Dr. Annik Vivier, Dr. Carlos Bunge, and Dr. José Luis Gázquez.