Warren Hehre
4PUBLICATIONS
1CO-AUTHORS
Get your video featured.
Publish with JoVEGet your video featured.
Publish with JoVE
Publications (4)
Sort by Publication Date:
|May 14, 2025
Practical Machine Learning Strategies. 2. Accurate Prediction of ωB97X-V/6-311+G(2df,2p), ωB97M-V/6-311+G(2df,2p) and ωB97M(2)/6-311+G(2df,2p) Energies From Neural Networks Trained From ωB97X-D/6-31G* Equilibrium Geometries and Energies.Philip Klunzinger, Thomas Hehre, Bernard Deppmeier
|Feb 17, 2025
Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a Neural Net Starting from Merck Molecular Force Field (MMFF) Molecular Mechanics Geometries.Thomas Hehre, Philip Klunzinger, Bernard Deppmeier
|Jan 05, 2025
Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules.Thomas Hehre, Philip E Klunzinger, Bernard Deppmeier
|Jul 20, 2019
Efficient Protocol for Accurately Calculating 13C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations.Warren Hehre, Phillip Klunzinger, Bernard Deppmeier
Pageof 1
