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 — 66 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

Computational Chemistry, Internet, Software, Talks

Calixarenes design – Prezi

March 2, 2011 — 2 Comments

Computational Chemistry, Gaussian, Software, Tricks

Some software trickery…

August 3, 2010 — 4 Comments

Computational Chemistry, Internet

The Chemical blogspace (Cb) has ranked this blog!

July 28, 2010 — 6 Comments

Computational Chemistry, Theoretical Chemistry, White papers

How to calculate Fukui indices

July 26, 2010 — 115 Comments

Computational Chemistry, Gaussian, Models, White papers

Multiconfigurational methods (CI, CC, CASSCF, CASPT2)

June 23, 2010 — 28 Comments