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...

von Klunzinger, Philip
Veröffentlicht in: Journal of computational chemistry (2025)

Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules

von Hehre, Thomas
Veröffentlicht in: Journal of computational chemistry (2025)