Last Monday the School of Chemistry at the National Autonomous University of Mexico celebrated 50 years of their modern graduate studies program; as part of the celebrations a formal investiture ceremony for those of us who got our PhD’s after 1990 was organized.
It is with great pleasure that I announce the graduation of another member of our research group: Luis Enrique “Kike” Aguilar defended his BSc thesis yesterday and is now counting the days left for the Autumn when he’ll move to the Netherlands for a masters in computational chemistry.
Earlier this week we had at our annual symposium at the institute of chemistry where we had distinguished international visitors such as Prof. Theodor Agapie, Prof. Lanny Liebeskind (associate editor of Organometallics ), Prof. Marc Petit and Prof.
Editing large molecules on a seemingly simple visualizer as GaussView can be a bit daunting. I’m working on a follow up of that project we recently published in JACS but now we require to attach two macrocycles to the organometallic moiety; the only caveat is that this time we don’t have any crystallographic data with which to start.
Well, the title of this post is pretty self-explanatory as well as unrelated to computational chemistry. Yesterday here at CCIQS we received new equipment for supplying liquid nitrogen to our laboratories, especially to the NMR machines which consume it a lot, and also for the X-ray diffractometers which require cooling of crystals. This new compressor replaces the old one which has long overseen its useful life.
It was your idea. You had it. Or did it have you? But suddenly, you see it wrapped around someone else’s words. You read and gasp in denying shock. This can’t be! You read again trying to find your mistake, it is clearly a mistake on your part; to find it, you search for differences, preferably major ones that reveal that the identity of this idea is different to yours. You hope to just be mistaking it for yours.
Pauli’s Exclusion Principle is a paramount concept in Quantum Mechanics which has implications from statistical mechanics to quantum chemistry, consequently, there are many different statements to summarize it depending on the forum. I occasionally joke with my students about how we learnt it in kindergarten an how we state it now at the end of our computational chemistry course.
As we approach to the end of another year, and with that the time where my office becomes covered with post-it notes so as to find my way back into work after the holidays, we celebrate another paper published!
It is with great pleasure that I’d like to announce the thesis defense of Guillermo “ Memo ” Caballero and Howard Diaz who in past days became the second and third students, respectively, to get their B.Sc. degrees with theses completed at our lab.
So many events going on and so little time to blog about. Two weeks ago, four members of this group traveled to Morelia in southern Mexico to present their research at the XIII Mexican Physical Chemistry Meeting. The next week after that, they all brought their posters back to Toluca for the internal symposium at CCIQS, where a masters student, María Eugenia, gave a small talk about her research project concerning photosynthesis in bacteria.
As far as population analysis methods goes, the Quantum Theory of Atoms in Molecules (QTAIM) a.k.a Atoms in Molecules (AIM) has become a popular option for defining atomic properties in molecular systems, however, its calculation is a bit tricky and maybe not as straightforward as Mulliken’s or NBO.