Tags » Computational Chemistry

A new perspective on quantifying electron localization and delocalization in molecular systems

This last 2 weeks, I have attended two seminars from Dr. Dariusz Szczepanik from the Department of Theoretical Chemistry of the Jagiellonian University that were performes in the Department of the “Institut de Química Computacional i Catàlisi” (IQCC) in the University of Girona. 559 more words


XIV Mexican Reunion on Theoretical Physical Chemistry

Each year the Mexican community who works in the realm of computational and theoretical chemistry gathers to share the most recent work done around our country. 673 more words

Computational Chemistry

Sampling Initial Conditions for Dynamics and Spectrum

Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? 512 more words

New Publication

A personal artistic impression of the CompChem Landscape 

In a nutshell, computational chemistry models are about depicting, reproducing and predicting the electronic-based molecular reality. I had this conversation with my students last week and at some point I drew a parallel between them and art in terms of how such reality is approached. 976 more words

Computational Chemistry

Partial Optimizations with Gaussian09

Sometimes you just need to optimize some fragment or moiety of your molecule for a number of reasons -whether because of its size, your current interest, or to skew the progress of a previous optimization- or maybe you want just some kind of atoms to have their positions optimized. 506 more words

Computational Chemistry

Photochemistry of Methyl Hypobromite

Excited states of bromites are true challenges for theoretical chemistry. It’s time to face them. 285 more words

New Publication

openBabel File Conversion

What do you do if you have multiple files in a folder, and you want to convert them all to a different filetype and retain the filenames? 54 more words

Computational Chemistry