Zachary J. Knepp
@zachary-j-knepp.bsky.social
Assistant Professor of Chemistry at Alfred University
Reposted by Zachary J. Knepp
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
onlinelibrary.wiley.com
April 5, 2025 at 10:30 AM
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)