To chem or not -quite- too chem, that is the ChemNobel question: Whether ’tis Nobeler in the mind to suffer The curly arrows of organic fortune Or to take rays against a sea of crystals And by diffracting end them. Me (With sincere apologies to WS) Every year, in late September -like most chemists- I […]

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.

Today’s science is published mostly in English, which means that non-English speakers must first tackle the language barrier before sharing their scientific ideas and results with the community; this blog is a proof that non-native-English speakers such as myself cannot outreach a large audience in another language.

We’ve expanded the scope of our research interests from quantum mechanical calculations to docking and MedChem for over a year now; it has been a very interesting ride and a very rich avenue of research to explore. Durbis Castillo has led -out of his own initiative- this project and today he presents us with a guest post on the nuances of his project.

Chemically actuating a molecule is a very cool thing to do and the Weak Link Approach (WLA) allows us to do precisely that through the reversible coordination of one or various organometallic centers to a longer ligand that opens or closes a macrocyclic cavity. All this leads to an allosteric effect so important in biological instances available in inorganic molecules.