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

ACS, AI, Artificial Intelligence, Collaborations, Computational Chemistry, DFT, Inorganic Chemistry, Models, Research, Theoretical Chemistry, Thermodynamics

pka values for Arsonic Acids – New paper in ACS Omega

January 22, 2025 — 0 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, JCIM, Models, Proteins, Publications

DFT Estimation of pKb Values – New Paper in JCIM

March 11, 2020 — 2 Comments

ACS, Computational Chemistry, Inorganic Chemistry, JACS, Paper

Redox Allosteric Control – New communication in JACS

October 30, 2018 — 0 Comments

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

A new paper on the Weak Link Approach

January 10, 2018 — 1 Comment

ACS, Articles, Computational Chemistry, FMO, Photochemistry, Photosysnthesis, Proteins

The Evolution of Photosynthesis

October 18, 2017 — 0 Comments

ACS, Articles, Collaborations, Computational Chemistry

Tribology – New paper in JPC A

November 16, 2016 — 2 Comments

ACS, Articles, calixarenes, Computational Chemistry, DFT, JACS, NBO, Paper, Research

New paper in JACS

July 10, 2014 — 8 Comments

ACS, Articles, Computational Chemistry, DFT, Drug Delivery, JCTC, Molecular Dynamics, NBO, Paper, Theoretical Chemistry

New paper in Journal of Chemical Theory and Computation

January 9, 2014 — 13 Comments