Coding, Computational Chemistry, ELOTE, Excited State, Photochemistry, Software, TD-DFT

ELOTE now works with Open-Shell systems

August 5, 2026 — 0 Comments

Coding, Computational Chemistry, ELOTE, Excited State, Gaussian, Photochemistry, Software, TD-DFT, Theoretical Chemistry, White papers

ELOTE: Making Sense of Your TD-DFT Excited States

May 27, 2026 — 2 Comments

AIM, AIMALL, Chemistry, Collaborations, Computational Chemistry, DFT, DTK, DTK, Models, Quantum Mechanics, Software, Theoretical Chemistry, Visualization, White papers

DensToolKit 2.0 (DTK) is now available!

June 17, 2025 — 5 Comments

Computational Chemistry, Models, Software, Theoretical Chemistry, Tricks, Uncategorized, White papers

Quantifying σ-Holes – G09 and MultiWFN

February 16, 2016 — 12 Comments

Chemistry, Models, Science, Software

Elements4D – Exploring Chemistry with Augmented Reality

February 3, 2014 — 2 Comments

Computational Chemistry, Models, NBO, NBO, Software, Theoretical Chemistry, Visualization, White papers

Natural Bond Orbitals (NBO) Visualization with Chemcraft

March 6, 2013 — 17 Comments

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

June 13, 2012 — 4 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 — 66 Comments