Tags » Computational Chemistry

Explaining the Photophysics of Thiothymines

Why does replacing different oxygens of thymine with sulfur cause distinct absorption and intersystem crossing?
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New Publication

How large molecules cross narrow pore entrances

How can a snake swallow a mouse bigger than its mouth?

Weird as it seems, questions like this emerge very often at the molecular scale. For example, we can fill porous materials with molecules larger than the diameter of the pores: in this way, we may obtain devices for energy and health applications. 392 more words

Computational Chemistry

My first computational chemistry lab

Teaching is an important part of my daily activity. It is time-consuming, requires a lot of energy and involves an emotionally intensive effort so, why not blogging about it? 560 more words

Computational Chemistry

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. 172 more words

Computational Chemistry

Titania nanoparticles, carbon monoxide and infographics.

During this weekend i tackled a challenging task: to try to explain one of my recently published papers with an infographic. My first thought was to write a blog post (maybe i’ll do it as well), but i was intrigued by the idea of lumping a couple of years of work into a few tiny lines. 202 more words

Computational Chemistry

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 admirably so. 201 more words

Computational Chemistry

Excited States: Bridging Scales

Miquel, Nicolas and I are organizing a workshop in Marseille this November.

This workshop will bring together specialists from different computational fields to discuss simulations of excited-state molecular and supra-molecular phenomena occurring in diverse scales. 22 more words

Excited State