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

Coding, Computational Chemistry, Excited State, Fluorescence, Fluorescence Quenching, Photochemistry, Photosysnthesis, TD-DFT

UVeh-Vis v1.1 is now available

January 30, 2024 — 0 Comments

Coding, Computational Chemistry, Excited State, Fluorescence, Photochemistry, Spectroscopy, TD-DFT, Theoretical Chemistry

Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)

September 7, 2023 — 0 Comments

Artificial Intelligence, Coding, Computational Chemistry, QSAR, Theoretical Chemistry

Calculating chemical descriptors with Mordred

May 8, 2023 — 2 Comments

AI, Articles, Artificial Intelligence, Blogging, Coding, Computational Chemistry, Publications, Research

ChatGPT in Computational Chemistry

January 24, 2023 — 7 Comments

Chemistry, Coding, Computational Chemistry, DFT, Patents, Talks, Theoretical Chemistry

DFT beyond academia

May 18, 2022 — 0 Comments

Coding, Computational Chemistry, Gaussian, GaussView, White papers

Error for Gaussian16 .log files and GaussView5

January 29, 2018 — 16 Comments

Coding, Computational Chemistry, DFT, Fukui, Gaussian, NBO, NBO, White papers

Python scripts for calculating Fukui Indexes

December 20, 2017 — 5 Comments