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Knots, fishing and the origin of the universe
Most awful post title ever, I know, but maybe I’m still hooked on prof. Schaefer’s conference from two weeks ago. I went fishing on Sunday and although my luck was better this time (I caught four...
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Pauling hybridization model
Is the C atom in methane sp3 hybridized because it’s tetrahedral or is it tetrahedral because it’s sp3 hybridized? It’s funny how many students think to this date that the correct answer is the latter;...
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Wheel? I think knot!
Once again an awful title. This post follows my previous one on graphs and chemistry, and it addresses an old idea which I have shared in the past with many patient people willing to listen to my...
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Basis sets
In this new post I will address some issues regarding the correct use of the terminology used about basis sets in ab initio calculations. One of the keys to achieve good results in ab initio...
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Teaching QSAR and QSPR at UAEMex
Teaching has never been my cup of tea. Karl Friederich Gauss said “Good students do not need a teacher and bad students, well, why do they want one?” I once read this quote somewhere, and although I...
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It’s that time of the year again… The Nobel Prizes
Around early October the scientific community -or at least part of it- starts getting excited about what could be considered the most prestigious award a scientist could ever achieve: The Nobel Prize....
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The Chuck Norris of chemistry
It is widely known by now, the existence of a list called “The Chuck Norris facts” in which macho attributes of this eighties redneck action hero are exacerbated for the sake of humor. The list...
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Article in ‘Ciencia y Desarrollo’ (Science and Development)
Here is a link to an article I was invited to write by my good old friend, Dr. Eddie López-Honorato from CINVESTAV – Saltillo; Mexico, for the latest issue of the journal ‘Ciencia y Desarrollo’...
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Atoms in Molecules (QTAIM) – Flash lesson
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...
View ArticleDealing with Spin Contamination
Most organic chemistry deals with closed shell calculations, but every once in a while you want to calculate carbenes, free radicals or radical transition states coming from a homolytic bond break,...
View ArticleNo, seriously, why can’t orbitals be observed?
The concept of electronic orbital has become such a useful and engraved tool in understanding chemical structure and reactivity that it has almost become one of those things whose original meaning has...
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All you wanted to know about Hybrid Orbitals…
… but were afraid to ask or How I learned to stop worrying and not caring that much about hybridization. The math behind orbital hybridization is fairly simple as I’ll try to show below, but first let...
View ArticleWhat do we talk about when we talk about Empty Orbitals?
My biggest pet peeve regarding the perception of experimental chemists about theoretical chemistry relates to the physical interpretation of orbitals. Every now and then there’s a serious claim about...
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The contradictory “complexity” of the wave function
My mind blew the day I learned about the existence of imaginary numbers. My high school teacher nonchalantly just brought them up as something that was invented to give an answer to what the square...
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