Articles, Computational Chemistry, Models, Paper, Quantum Mechanics, Research, Theoretical Chemistry

The Local Bond Order, LBO (Barroso et al. 2004)

August 6, 2012 — 1 Comment

Computational Chemistry, Gaussian, Models, Quantum Mechanics, Science, Theoretical Chemistry, White papers

Polarizability and Hyperpolarizability in Gaussian

July 27, 2012 — 35 Comments

Blogging, Computational Chemistry, Models, Software, Theoretical Chemistry, Tricks, Visualization, White papers

June 13, 2012 — 4 Comments

Chemistry, Computational Chemistry, NBO, Paper, Research, Science, Theoretical Chemistry

Paper published in Canadian Journal of Chemistry

May 2, 2012 — 2 Comments

Articles, Computational Chemistry, Journals, Paper, Theoretical Chemistry

Paper accepted to Journal of Inclusion Phenomena

April 28, 2012 — 2 Comments

Computational Chemistry, Software, Visualization

Download, yes, download Molekel 4.3 (WinXP). Happy New Year!

January 11, 2012 — 6 Comments

Computational Chemistry, Internet, Proteins, Software

The power of “idle” international scientific cooperation

November 30, 2011 — 2 Comments

Computational Chemistry, Gaussian, Models, Software, Theoretical Chemistry, White papers

The Gen keyword in Gaussian. Adding an external basis set.

November 2, 2011 — 65 Comments

Computational Chemistry, Gaussian, Models, Software, Theoretical Chemistry, White papers

Polarizable Continuum Model (PCM) in G09 (Part II)

October 24, 2011 — 25 Comments

Computational Chemistry, Gaussian, NBO, White papers

Natural Bond Orbitals Deletion analysis (NBODel) in Gaussian03 & Gaussian09

June 21, 2011 — 15 Comments