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Chemistry

D-Index
74
Citations
101905
World Ranking
4570
National Ranking
1438

Research.com Recognitions

  • 1974 - Fellow of Alfred P. Sloan Foundation

Overview

Warren J. Hehre is affiliated with the University of California, Irvine in the United States. Their research spans multiple fields including chemistry, materials science, and computer science, with a focus on interdisciplinary approaches involving machine learning and computational methods.

The scientist's main fields of study include:

  • Chemistry
  • Materials Science
  • Computer Science

Subfields where Warren J. Hehre has contributed are:

  • Materials Chemistry
  • Computational Theory and Mathematics
  • Physical and Theoretical Chemistry
  • Spectroscopy

The primary topics of research cover:

  • Machine Learning in Materials Science
  • Computational Drug Discovery Methods
  • Crystallography and molecular interactions
  • Advanced NMR Techniques and Applications
  • Molecular spectroscopy and chirality

Warren J. Hehre has frequent co-authors with whom multiple publications have been produced. These include:

  • Thomas Hehre
  • Philip E. Klunzinger
  • Bernard Deppmeier
  • William Ohlinger
  • William Sean Ohlinger

The scientist has published articles mainly in these journals:

  • Journal of Computational Chemistry
  • Journal of Chemical Information and Modeling
  • The Journal of Organic Chemistry

Recent papers with their publication years and venues are:

  • Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules, 2025, Journal of Computational Chemistry
  • Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a Neural Net Starting from Merck Molecular Force Field (MMFF) Molecular Mechanics Geometries, 2025, Journal of Chemical Information and Modeling
  • 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, 2025, Journal of Computational Chemistry
  • Practical Machine Learning Strategies 4: Using Neural Networks to Replicate Proton and 13C NMR Chemical Shifts Obtained from ωB97X-D/6-31G* Density Functional Calculations, 2025, The Journal of Organic Chemistry

In 1974, Warren J. Hehre was recognized as a Fellow of the Alfred P. Sloan Foundation. This award is part of the documented honors in their career.

Best Publications

  • Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

    W. J. Hehre;R. Ditchfield;J. A. Pople

  • Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

    R. Ditchfield;W. J. Hehre;J. A. Pople

  • Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

    Michelle M. Francl;William J. Pietro;Warren J. Hehre;J. Stephen Binkley

  • Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

    W. J. Hehre;Robert F. Stewart;J. A. Pople

  • Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

    J. Stephen Binkley;John A. Pople;Warren J. Hehre

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • Advances in methods and algorithms in a modern quantum chemistry program package

    Yihan Shao;Laszlo Fusti Molnar;Yousung Jung;Jörg Kussmann

  • Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

    Mark S. Gordon;J. Stephen Binkley;John A. Pople;William J. Pietro

  • Molecular orbital studies of vibrational frequencies

    J. A. Pople;H. B. Schlegel;R. Krishnan;D. J. Defrees

  • Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation

    Warren J. Hehre;R. Ditchfield;L. Radom;John A. Pople

  • Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  • Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

    Unknown

  • Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening sigma bonds

    Roald Hoffmann;Akira Imamura;Warren J. Hehre

  • Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules

    W. J. Hehre;R. Ditchfield;R. F. Stewart;J. A. Pople

  • Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third‐and fourth‐row, main‐group elements

    K. D. Dobbs;W. J. Hehre

  • Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first‐row transition metals

    K. D. Dobbs;W. J. Hehre

  • Molecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation potential functions in saturated molecules

    Leo Radom;Warren J. Hehre;John A. Pople

  • Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations

    W. A. Lathan;W. J. Hehre;L. A. Curtiss;J. A. Pople

  • Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons

    L. Radom;W. A. Lathan;W. J. Hehre;J. A. Pople

  • Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes

    Warren J. Hehre;Leo Radom;John A. Pople

  • Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions

    John A. Pople;Leo Radom;Warren J. Hehre

  • A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentials

    Warren J. Hehre;Chin Fong. Pau;Allan D. Headley;Robert W. Taft

Frequent Co-Authors

John A. Pople
John A. Pople Stanford University
Leo Radom
Leo Radom University of Sydney
Paul v. R. Schleyer
Paul v. R. Schleyer University of Georgia
Robert W. Taft
Robert W. Taft University of California, Irvine
Larry E. Overman
Larry E. Overman University of California, Irvine
Philippe C. Hiberty
Philippe C. Hiberty University of Paris-Saclay
Helmut Schwarz
Helmut Schwarz Technical University of Berlin
Roald Hoffmann
Roald Hoffmann Cornell University
Mark S. Gordon
Mark S. Gordon Iowa State University
Martin Head-Gordon
Martin Head-Gordon University of California, Berkeley

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