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Computational Chemistry · 1d ago

The Evolution of Photosynthesis

Recently, the journal ACS Central Science asked me to write a viewpoint for their First Reactions section about a research article by Prof. Alán Aspuru-Guzik from Harvard University on the e...
Computational Chemistry · 1W ago

Chemistry Makes the Chemical

The compound shown below in figure 1 is listed by Aldrich as 4,5,6,7-tetrahydroindole, but is it really? To a hardcore organic chemist it is clear that this is not an indole but a pyrrole be...
Computational Chemistry · 1M ago

Mexico City Earthquake

Mexico City took a hard earthquake just a couple of weeks after the southern part of the country had another and 32 years to the day after the big one back in 1985 (I was seven back then). I...
Computational Chemistry · 1M ago

WATOC 2017

Last week the WATOC congress in Munich was a lot of fun. Our poster on photosynthesis had a great turnout and got a lot of positive feedback as well as many thought provoking questions. One ...
Computational Chemistry · 1M ago

Photosynthesis and Singlet Fission – #WATOC2017 PO1-296

If you work in the field of photovoltaics or polyacene photochemistry, then you are probably aware of the Singlet Fission (SF) phenomenon. SF can be broadly described as the process where an...
Computational Chemistry · 2M ago

A New Graduate Student – Medicinal #CompChem on HIV-1

Last Friday Durbis Castillo-Pazos became officially a graduated chemist. His presentation about the in silico development of entry inhibtors  for the HIV-1 virus was very clear and straightf...
Computational Chemistry · 2M ago

Collaborations in Inorganic Chemistry

I began my path in computational chemistry while I still was an undergraduate student, working on my thesis under professor Cea at unam, synthesizing main group complexes with sulfur contain...
Computational Chemistry · 2M ago

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...
Computational Chemistry · 2M ago

No, 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 m...
Computational Chemistry · 3M ago

#CompChem – Can Orbitals Be Directly Observed?