Publications by authors named "Thomas Hehre"

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Practical Machine Learning Strategies 4: Using Neural Networks to Replicate Proton and C NMR Chemical Shifts Obtained from ωB97X-D/6-31G* Density Functional Calculations.
Thomas Hehre, Philip E Klunzinger, Bernard J Deppmeier, William Sean Ohlinger, Warren J Hehre

J Org Chem· August 2025

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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, William Ohlinger, Warren Hehre

J Comput Chem· May 2025

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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, William Ohlinger, Warren Hehre

J Chem Inf Model· March 2025

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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, William Ohlinger, Warren Hehre

J Comput Chem· January 2025

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