AIM, AIMALL, Coding, Collaborations, Computational Chemistry, DTK, Quantum Mechanics, Theoretical Chemistry, Visualization, White papers

Getting Images with DensToolKitViewer2.0 – AIM with DTK2.0

June 26, 2025 — 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, PCCP, Reaction Mechanisms, RSC, Theoretical Chemistry, Uncategorized

New paper in PCCP: CCl3 reduced to CH3 through σ-holes #CompChem

September 21, 2016 — 1 Comment

Computational Chemistry, Gaussian, Tricks, White papers

Quick note on WFN(X) files and MP2 calculations #G09 #CompChem

June 28, 2016 — 5 Comments

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

Quantifying σ-Holes – G09 and MultiWFN

February 16, 2016 — 12 Comments