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First graduated student!
Today is truly a landmark in our lab because on this day, María Eugenia “Maru” Sandoval-Salinas has defended her thesis and has thus obtained her B. Sc. in Chemistry. She is the first student under my...
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New paper in Journal of Chemical Theory and Computation
Happy new year to all my readers! Having a new paper published is always a matter of happiness for this computational chemist but this time I’m excedingly excited about anouncing the publishing of a...
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A new chemist is graduated
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...
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Tribology – New paper in JPC A
Tribology isn’t exactly an area with which us chemists are most familiar, yet chemistry has a great impact on this branch of physics of high industrial importance. Tribology is basically the science...
View ArticlePython scripts for calculating Fukui Indexes
One of the most popular posts in this blog has to do with calculating Fukui indexes, however, when dealing with a large number of molecules, our described methodology can become cumbersome since it...
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A new paper on the Weak Link Approach
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...
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Natural Transition Orbitals (NTOs) Gaussian
The canonical molecular orbital depiction of an electronic transition is often a messy business in terms of a ‘chemical‘ interpretation of ‘which electrons‘ go from ‘which occupied orbitals‘ to ‘which...
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Orbital Contributions to Excited States
This is a guest post by our very own Gustavo “Gus” Mondragón whose work centers around the study of excited states chemistry of photosynthetic pigments. When you’re calculating excited states (no...
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Aurides Chemistry – New Paper in Organometallics
Compound 2 represents the first structural example of a 12 e− auride complex, with a pseudohalide/hydride nature in bonding. According to our NBO calculations, this electron deficient gold center is...
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Diasteroselective Grignard Reaction – New paper in Nature Communications
The Grignard addition is one of those reactions you learn during your first year of Organic chemistry and probably the last you forget when you become a computational chemist. It was Victor Grignard...
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