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Computational Chemistry · 6d ago

Is #OpenAccess a first world problem?

The goal of any scientist is to generate new knowledge and then it would be a fair assumption that most scientists are inclined to share that knowledge with as many people as possible in a n...
Computational Chemistry · 2W ago

Women in #CompChem and the rest of STEM

In the past I’ve avoided this topic for various reasons. First, because I strongly believe that focusing on labels perpetuates them, and as scientists, we should always rise above them, for ...
Computational Chemistry · 2M ago

Annual state of the Research Group

Like everybody else, we are doing a brief recount of the achievements of this lab during 2016 if for no better reason because it helps me map my annual report. We published seven articles: A...
Computational Chemistry · 2M ago

Finite Element(s) Chemistry

(Ah! Mathematicians, did you see what I did there?) There are a number of appalling videos on line in which iPhones are destroyed by various means. From a chemist standpoint, the reason why ...
Computational Chemistry · 3M ago

Mexican Phys.Chem. Meeting XVth edition

For the fifth year in a row my research group has participated in this traditional meeting on theoretical and computational chemistry, now at the beautiful city of Merida in southeastern Mex...
Computational Chemistry · 3M ago

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...
Computational Chemistry · 4M ago

Back in Pécsi Tudomanyegyetem (Hungary)

I’m so glad to be back in Pécs, Hungary, at the lab of my good old friend Prof. Dr. Sándor Kunsági. It has been seven years since I was last here and so many things have happened and yet it ...
Computational Chemistry · 5M ago

New paper in PCCP: CCl3 reduced to CH3 through σ-holes #CompChem

I found it surprising that the trichloromethyl group could be chemically reduced into a methyl group quite rapidly in the presence of thiophenol, but once again a failed reaction in the lab ...
Computational Chemistry · 8M ago

Quick note on WFN(X) files and MP2 calculations #G09 #CompChem

A few weeks back we wrote about using WFN(X) files with MultiWFN in order to find σ-holes in halogen atoms by calculating the maximum potential on a given surface. We later found out that us...
Computational Chemistry · 8M ago

A New Graduate Student

With pleasure I announce that last week our very own Gustavo “Gus” Mondragón became the fifth undergraduate student from my lab to defend his BSc thesis and it has to be said that he did it ...