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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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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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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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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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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...
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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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...
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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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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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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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Natural Bond Orbitals (NBO) Visualization with Chemcraft
It’s been a long time since I last posted something and so many things have happened in our research group! I should catch up with them in short but times have just been quite hectic. I’m glad to...
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The Local Bond Order, LBO (Barroso et al. 2004)
I don’t know why I haven’t written about the Local Bond Order (LBO) before! And a few days ago when I thought about it my immediate reaction was to shy away from it since it would constitute a blatant...
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Paper published in Canadian Journal of Chemistry
A new paper has been published and that is always good news. The paper entitled “Synthesis of new γ-lactones from preactivated monosubstituted pyrazines and TMS–ketene acetals” coauthored by Azucena...
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Natural Bond Orbitals Deletion analysis (NBODel) in Gaussian03 & Gaussian09
The Natural Bond Orbitals Deletion analysis provides an excellent approach to the assessment of bonding energy within a single molecular fragment or between many. It deletes specific elements of the...
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Analyzing Natural Bond Orbitals (NBO) results from Gaussian ’03 &’09
I’m posting this white paper “as is” but I will keep on coming back to update it; the thing is that I haven’t had the time to post anything else lately and if I don’t do it like this then I will never...
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Natural Bond Orbitals (NBO) visualization
This is the second post on a series which will try to address common technical questions in computational chemistry that recursively appear on the CCL. The Natural Bond Orbitals analysis is a powerful...
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Inorganic Chemistry paper
A new paper is coming out! These are always good news for someone whose productivity is evaluated by the number of his/her publications, and in my case the pleasure is double. It turns out that despite...
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