The RMFQT meeting is a long standing tradition within the Mexican Comp.Chem. community; a tradition that is now transcending our borders as more and more foreign students and researchers take part of this party, for it is a festive occasion indeed. This was the first time the RMFQT was held at a private institute, The Monterrey Institute of Technology. As in previous years, our lab contributed with a four posters and one talk by yours truly.

Two new papers on the development of chemosensors for different applications were recently published and we had the opportunity to participate in both with the calculation of electronic interactions.

The Weak Link Approach (WLA) is a successful strategy for allosterically controlling the formation of cavities¹ and the access to them² through the action of reversible hemilabile-bond formation around an organometallic center.

Every year, in late September -like most chemists- I try to guess who will become the next Nobel Laureate in Chemistry. Also, every year, in early October -like most chemists- I participate in the awkward and pointless discussion of whether the prize was actually awarded to chemistry or not.

The HOMO – LUMO orbitals are central to the Frontier Molecular Orbital (FMO) Theory devised by Kenichi Fukui back in the fifties. The central tenet of the FMO theory resides on the idea that most of chemical reactivity is dominated by the interaction between these orbitals in an electron donor-acceptor pair, in which the most readily available electrons of the former arise from the HOMO and will land at the LUMO in the latter.

Nuclear Magnetic Resonance is a most powerful tool for elucidating the structure of diamagnetic compounds, which makes it practically universal for the study of organic chemistry, therefore the calculation of ¹ H and ¹³ C chemical shifts, as well as coupling constants, is extremely helpful in the assignment of measured signals on a spectrum to an actual functional group.

Calculation of interaction energies is one of those things people are more concerned with and is also something mostly done wrong. The so called ‘ gold standard ‘ according to Pavel Hobza for calculating supramolecular interaction energies is the CCSD(T)/CBS level of theory, which is highly impractical for most cases beyond 50 or so light atoms.

Mental health problems in graduate students have existed for ages. The constant and ever-increasing competition both in and out of the academic realm puts an extra toll on young students who already must deal with harsh economic conditions, an uncertain future, and the general unrecognition from society, not to mention sometimes a bullying environment from advisors.

Photosynthesis, the basis of life on Earth, is based on the capacity a living organism has of capturing solar energy and transform it into chemical energy through the synthesis of macromolecules like carbohydrates.

I’ve lately reviewed a ton of papers whose titles begin with some version of “ Computational studies of… “, “ Theoretical studies of… ” or even more subtly just subtitled “ A theoretical/computational study ” and even when I gotta confess this is probably something I’ve done once or twice myself, it got me thinking about the place and role of computational chemistry within chemistry itself.

There’s an error message when opening some Gaussian16 output files in GaussView5 for which the message displayed is the following: ConnectionGLOG::Parse_Gauss_Coord(). Failure reading oriented atomic coordinates.