Publications by authors named "Warren 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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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Warren J Hehre

J Chem Phys· August 2021

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Efficient Protocol for Accurately Calculating C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations.
Warren Hehre, Phillip Klunzinger, Bernard Deppmeier, Andy Driessen, Noritaka Uchida

J Nat Prod· August 2019

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Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum.
Mary J Garson, Warren Hehre, Gregory K Pierens, Suciati

Molecules· March 2017

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Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651.
Yuna Honmura, Hiroto Takekawa, Kazuaki Tanaka, Hayato Maeda, Tatsuo Nehira, Warren Hehre

J Nat Prod· July 2015

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Dehydrative cyclocondensation mechanisms of hydrogen thioperoxide and of alkanesulfenic acids.
Fillmore Freeman, An Bui, Lauren Dinh, Warren J Hehre

J Phys Chem A· August 2012

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Structure and biosynthesis of norneolambertellin produced by Lambertella sp. 1346.
Takanori Murakami, Noboru Takada, Warren Hehre, Masaru Hashimoto

Bioorg Med Chem Lett· August 2008

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The total synthesis of roquefortine C and a rationale for the thermodynamic stability of isoroquefortine C over roquefortine C.
Ning Shangguan, Warren J Hehre, William S Ohlinger, Mary Pat Beavers, Madeleine M Joullié

J Am Chem Soc· May 2008

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Advances in methods and algorithms in a modern quantum chemistry program package.
Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Warren J Hehre

Phys Chem Chem Phys· July 2006

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