Computational Chemistry, Theoretical Chemistry, White papers, Visualization, Quantum Mechanics, GaussView, VMD

VMD not for Bio, but for CompChem

September 9, 2026 — 0 Comments

Computational Chemistry, DFT, Fluorescence, FMO, GaussView, NBO, NBO, Photochemistry, Quantum Mechanics, TD-DFT, Theoretical Chemistry, Visualization, White papers

Orbital Contributions to Excited States

August 27, 2020 — 4 Comments

Computational Chemistry, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers

Natural Transition Orbitals (NTOs) Gaussian

April 6, 2020 — 29 Comments

Computational Chemistry, Software, Visualization

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

January 11, 2012 — 6 Comments