ACS, Collaborations, Computational Chemistry, Inorganic Chemistry, Mechanism, NBO, Publications, Reaction Mechanisms, Theoretical Chemistry, Thermodynamics

Can Frustrated Lewis Pairs Really Split Water? A New Paper in Inorg. Chem.

January 13, 2026 — 0 Comments

AIM, Articles, Chemistry, Computational Chemistry, DTK, Organic Chemistry, Paper, PCCP, Research, RSC, Theoretical Chemistry

One electron C-C bond or Weak Interaction? New paper in PCCP

December 10, 2025 — 1 Comment

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

ChatGPT in Computational Chemistry

January 24, 2023 — 7 Comments

Computational Chemistry, JCTC, Molecular Dynamics, Paper, Photochemistry, Photosysnthesis, Research, TD-DFT

Photosynthesis in the near-IR. A New paper in JCTC

June 29, 2022 — 1 Comment

Chemistry, Computational Chemistry, Gold, Inorganic Chemistry, Paper

Au(I) Chemistry No.3 – New paper in Dalton Transactions

June 1, 2022 — 1 Comment

Articles, Blogging, Humor, Journals, Literature, Paper, Random thoughts

Papers for the 21st Century

June 12, 2019 — 0 Comments

Articles, Chemistry, Computational Chemistry, DFT, Paper, Theoretical Chemistry, Thermodynamics

Estimation of pKa Values through Local Electrostatic Potential Calculations

December 27, 2018 — 7 Comments

AIM, Articles, Computational Chemistry, FMO, Photochemistry, Photosysnthesis, Publications, TD-DFT

Mg²⁺ Needs a 5th Coordination in Chlorophylls – New paper in IJQC

May 23, 2018 — 2 Comments

Articles, Blogging, Random thoughts, Writing

I’m done with Computational Studies

May 17, 2018 — 4 Comments

ACS, Computational Chemistry, Crystallography, Drug Delivery, Inorganic Chemistry, NBO, Paper

A new paper on the Weak Link Approach

January 10, 2018 — 1 Comment