W. Hehre

发表

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

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

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

J. Pople, R. Stewart, W. Hehre, 1969 .

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

J. Pople, W. Hehre, R. Ditchfield, 1972 .

Computation of electron repulsion integrals involving contracted Gaussian basis functions

Warren J. Hehre, John A. Pople, J. Pople, 1978 .

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

J. Pople, W. Hehre, R. Ditchfield, 1971 .

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

J. Pople, W. Hehre, J. Binkley, 2002 .

Database Support for Computational Chemistry

P. Schleyer, W. Hehre, A. Westlake, 1992 .

Efficient calculation of heats of formation.

P. Klunzinger, W. Hehre, W. S. Ohlinger, 2009, The journal of physical chemistry. A.

AB INITIO Molecular Orbital Theory

Warren J. Hehre, W. Hehre, 1986 .

Structure and biosynthesis of norneolambertellin produced by Lambertella sp. 1346.

W. Hehre, M. Hashimoto, N. Takada, 2008, Bioorganic & medicinal chemistry letters.

Modeling chemical reactivity. 1. Regioselectivity of Diels-Alder cycloadditions of electron-rich dienes with electron-deficient dienophiles

L. Overman, W. Hehre, S. Kahn, 1986 .

Efficient Protocol for Accurately Calculating 13C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations.

P. Klunzinger, W. Hehre, E. Fukushi, 2019, Journal of natural products.

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

Mark S. Gordon, Warren J. Hehre, J. Stephen Binkley, 1980 .

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

Mark S. Gordon, Michelle Francl, Warren J. Hehre, 1982 .

Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum

Suciati, M. Garson, W. Hehre, 2017, Molecules.

Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants

J. Pople, M. Newton, W. Hehre, 1970 .

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

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Theoretical structures for protonated methane and protonated ethane

J. Pople, W. Hehre, W. A. Lathan, 1970 .

Atomic electron populations by molecular orbital theory

J. Pople, R. Stewart, W. Hehre, 1968 .

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

J. Pople, W. Hehre, J. Binkley, 1982 .

Molecular orbital dissociation energies for small hydrocarbons

J. Pople, W. Hehre, W. A. Lathan, 1969 .

Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons

J. Pople, W. Hehre, W. A. Lathan, 1971 .

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

L. Curtiss, J. Pople, W. Hehre, 1971 .

MINDO/3. Evaluation of its usefulness as a structural theory

W. Hehre, 1975 .

Molecular orbital theory of the properties of inorganic and organometallic compounds. 2. STO-NG basis sets for fourth-row main-group elements

Robert F. Hout, R. Stewart, W. Hehre, 1980 .

Modeling chemical reactivity. 4. Regiochemistry and stereochemistry of electrophilic additions to allylic double bonds

W. Hehre, A. Chamberlin, S. Kahn, 1987 .

Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes

L. Radom, J. Pople, W. Hehre, 1973 .

Isomers of nitric acid and chlorine nitrate

F. Rowland, W. Hehre, M. McGrath, 1988 .

Ab initio molecular orbital study of energies and conformers of 3,4‐dihydro‐1,2‐dithiin, 3,6‐dihydro‐1,2‐dithiin, 4H‐1,3‐dithiin, and 2,3‐dihydro‐1,4‐dithiin

W. Hehre, H. N. Po, F. Freeman, 1998 .

Ab initio molecular orbital calculations of 3,4‐dihydro‐1,2‐dioxin, 3,6‐dihydro‐1,2‐dioxin, 4H‐1,3‐dioxin (1,3‐diox‐4‐ene), and 2,3‐dihydro‐1,4‐dioxin (1,4‐dioxene)

W. Hehre, H. N. Po, F. Freeman, 1997, J. Comput. Chem..

A simple theoretical molecular orbital model for five-membered heterocycles

N. D. Epiotis, W. Hehre, F. Bernardi, 1976 .

Determination of the heat of formation of ortho-benzyne by ion cyclotron resonance spectroscopy.

W. Hehre, S. Pollack, 1980 .

Structures, Relative Stabilities, and Vibrational Spectra of Isomers of Cl2O2: The Role of the Chlorine Oxide Dimer in Antarctic Ozone Depleting Mechanisms

K. Clemitshaw, F. Rowland, W. Hehre, 1990 .

Structures, relative stabilities, and vibrational spectra of isomers of chlorine oxide dimer (Cl2O2): the role of the chlorine oxide dimer in antarctic ozone depleting mechanisms

K. Clemitshaw, F. Rowland, W. Hehre, 1990 .

Molecular orbital theory of bond separation

L. Radom, J. Pople, W. Hehre, 1970 .

Self‐Consistent Molecular‐Orbital Methods. VIII. Molecular Studies with Least Energy Minimal Atomic Orbitals

J. Pople, W. Hehre, R. Ditchfield, 1970 .

Atomic electron populations for some simple molecules

J. Pople, W. Hehre, 1968 .

Heats of formation of gaseous free radicals via ion cyclotron double resonance spectroscopy

W. Hehre, R. T. McIver, D. Defrees, 1980 .

Small Gaussian Expansions of Atomic Orbitals: Second‐Row Atoms

R. Stewart, W. Hehre, 1970 .

Benzyl cation. A long-lived species in the gas phase?

R. Taft, W. Hehre, J. M. Abbound, 1976 .

A computational study of 4-alkyl equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides)

W. Hehre, F. Freeman, TiTi Nguyen, 2001 .

Symmetry dilemma in all-electron MO theory of the allyl radical

W. Hehre, J. McKelvey, 1973 .

A molecular dynamics study of the hexane/water interface

W. Hehre, I. Carpenter, 1990 .

Infrared spectra of matrix‐isolated monomeric and dimeric hydrogen sulfide in solid O2

E. Woodbridge, W. Hehre, M. McGrath, 1986 .

Geometrical preferences of the crotyl anion, radical and cation

J. Pople, P. Schleyer, W. Hehre, 1977 .

Ab initio study of secondary isotope effects on molecular structure

W. Hehre, L. Bartell, S. Fitzwater, 1975 .

Models for Homoaromatic Stability

W. Hehre, 1974 .

Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO‐3G basis sets for first‐ and second‐row transition metals

W. Hehre, W. Pietro, 1983 .

Additions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium Geometries

J. Pople, W. Hehre, J. Binkley, 1980 .

Theoretical approaches to rearrangements in carbocations. II. Degenerate rearrangements in bicyclo[3.1.0]hexenyl and homotropylium cations. Stability of homoaromatic molecules

W. Hehre, 1974 .

Circumambulatory degenerate rearrangements in polyenyl cations

W. Hehre, 1972 .

In support of anionic hyperconjugation. The versatile methyl group

W. Hehre, R. T. McIver, J. Bartmess, 1977 .

Ab Initio Calculations of Charge Distributions in Monosubstituted Benzenes and in Meta‐ and Para‐Substituted Fluorobenzenes. Comparison with 1H, 13C, and 19F Nmr Substituent Shifts

R. Taft, W. Hehre, R. D. Topsom, 2007 .

Theoretical approaches to the structure of carbocations

W. Hehre, 1975 .

The methyl inductive effect on acid-base strengths

J. Pople, W. Hehre, 1970 .

Conformational preferences in transition-metal carbenes

W. Hehre, M. Francl, W. Pietro, 1983 .

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, 1972 .

Molecular orbital theory of the electronic structure of organic compounds. XV. Protonation of benzene

J. Pople, W. Hehre, 1972 .

Conformational analysis of 3-buten-2-ol: A model asymmetric olefin

W. Hehre, S. Kahn, 1985 .

Face selectivity in Diels-Alder reactions of chiral dienes containing allylic substituents

L. Overman, M. J. Fisher, W. Hehre, 1988 .

Modeling chemical reactivity. 5. Facial selectivity in Diels-Alder cycloadditions

W. Hehre, S. Kahn, 1987 .

Hyperconjugation and the structures of metal carbenes

W. Hehre, M. Francl, W. Pietro, 1983 .

The separation of polarizability and inductive effects in gas- and solution-phase proton-transfer equilibriums

R. Taft, W. Hehre, R. T. McIver, 1978 .

Tautomerization of dimethyl phosphonate

W. Hehre, W. Pietro, 1982 .

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

Warren J. Hehre, W. Hehre, K. D. Dobbs, 1987 .

The Effect of Protecting Groups on Chelation Control

W. Hehre, G. E. Keck, S. Kahn, 1987 .

Modeling chemical reactivity. III: Stereochemistry of Michael additions of vinyl sulfoxides

W. Hehre, S. Kahn, 1986 .

Modeling chemical reactivity. 7. The effect of a change in rate-limiting step on the stereoselectivity of electrophilic addition to allylic alcohols and related chiral alkenes

W. Hehre, A. Chamberlin, S. Kahn, 1987 .

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

Leo Radom, Warren J. Hehre, John A. Pople, 1972 .

Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651.

W. Hehre, Kazuaki Tanaka, T. Nehira, 2015, Journal of natural products.

Organic transition states. II. Methylenecyclopropane rearrangement. Two-step diradical pathway with a secondary minimum

L. Salem, W. Hehre, M. R. Willcott, 1974 .

Carbonium Ions: Structural and Energetic Investigations

W. Hehre, 1977 .

Analysis of the acidities of 3- and 4-substituted pyridinium and anilinium ions

L. Radom, R. Taft, K. Summerhays, 1981 .

Modeling chemical reactivity. 8. Asymmetric induction in [3,3] sigmatropic rearrangements

W. Hehre, S. Kahn, 1988 .

The relationship between substituent-induced energy and charge effects in proton-transfer equilibriums

R. Taft, W. Hehre, R. D. Topsom, 1981 .

Vinylcyclopropane and vinylcyclobutane

W. Hehre, 1972 .

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

R. Hoffmann, W. Hehre, A. Imamura, 1968 .

Role of hyperconjugation if secondary BETA-deuterium isotope effects

K. Summerhays, W. Hehre, M. Wolfsberg, 1979 .

Strong conformational consequences of hyperconjugation

L. Salem, L. Radom, R. Hoffmann, 1972 .

Models for chemical reactivity: Mapping of intermolecular potentials onto electron density surfaces

W. Hehre, S. D. Kahn, C. F. Pau, 1988 .

Superjacent orbital control. Interpretation of the anomeric effect

L. Salem, R. Hoffmann, W. Hehre, 1973 .

Diastereofacial selectivity in Diels-Alder cycloadditions involving vinyl sulfoxides

W. Hehre, S. Kahn, 1986 .

Modeling chemical reactivity. IX: The role of the metal in controlling the stereochemistry of nucleophilic additions of organometallic reagents

W. Hehre, S. Kahn, K. Dobbs, 1988 .

Nature of the migrating group in 1,5-sigmatropic hydrogen shifts

K. Houk, W. Hehre, S. Kahn, 1985 .

Modeling Chemical Reactivity. Part 5. Facial Selectivity in Diels-Alder Cycloadditions

W. Hehre, S. Kahn, 1987 .

Face Selectivity in Diels-Alder Reactions of Chiral Dienes Containing Allylic Substituents.

L. Overman, M. J. Fisher, W. Hehre, 1988 .

Modeling chemical reactivity. II: Stereochemistry of electrophilic additions to chiral allylic double bonds

W. Hehre, S. Kahn, C. Pau, 1986 .

Thermochemistry of Group IVA isobutene analogs by pulsed ion cyclotron double resonance spectroscopy

W. Hehre, W. Pietro, 1982 .

Modeling chemical reactivity. 6. Comparison of conformational energy profiles and electrophilic reactivities and stereoselectivities of chiral allylic alcohols and ethers. Evidence against intramolecular hydrogen bonding in allylic alcohols

W. Hehre, S. Kahn, 1987 .

.pi.-Bond strengths in main-group olefin analogs

W. Hehre, K. Dobbs, 1986 .

Molecular orbital theory of the electronic structure of organic compounds. III. Ab initio studies of charge distribution using a minimal Slater-type basis

J. Pople, W. Hehre, 1970 .

Theoretical approach to substituent effects. Structures and stabilities of carbanions XCH2

L. Radom, W. Hehre, A. Pross, 1981 .

Ab initio molecular orbital calculations for 3,6‐dihydro‐1,2‐dithiin and 3,6‐dihydro‐1,2‐dioxin

Warren J. Hehre, Fillmore Freeman, Henry N. Po, 1993, J. Comput. Chem..

Effect of electron correlation on theoretical vibrational frequencies

Robert F. Hout, W. Hehre, Beverly A. Levi, 1982 .

Effect of electron correlation on theoretical equilibrium geometries

Steven K. Pollack, Warren J. Hehre, J. Stephen Binkley, 1979 .

Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups

L. Radom, J. Pople, W. Hehre, 1972 .

A Guide to Molecular Mechanics and Quantum Chemical Calculations

Warren J. Hehre, W. Hehre, 2003 .

An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

W. Hehre, F. Freeman, 2000 .

Molecular orbital calculations on the conformers of dihydrodioxins and of the conformational energies of 2-alkyl-4H-1,3-dioxins

W. Hehre, H. N. Po, F. Freeman, 2000 .

An ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes) ☆

W. Hehre, F. Freeman, A. Phornvoranunt, 1999 .

Ab initio molecular orbital study of the conformational energies (−ΔG° or A values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

W. Hehre, F. Freeman, A. Phornvoranunt, 1998 .

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

Leo Radom, Warren J. Hehre, John A. Pople, 1970 .

An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro-2H-pyran

W. Hehre, M. Kasner, F. Freeman, 2001 .

Molecular orbital studies of vibrational frequencies

Robert F. Hout, M. Frisch, J. Pople, 2009 .

A computational study of conformers and rotamers of 3-substituted equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides)

W. Hehre, F. Freeman, Faranak Gomarooni, 2001 .

Theoretical approaches to rearrangements in carbocations. 3. The homocyclopropenyl cation

W. Hehre, A. Devaquet, 1976 .

Degenerate rearrangement in homocyclopropenyl cation. Violation of orbital symmetry control for a sigmatropic migration

W. Hehre, A. Devaquet, 1974 .

Hybridization effects on metal-ligand bond lengths in organometallic compounds

W. Hehre, K. Dobbs, 1986 .

Self‐Consistent Molecular Orbital Methods. XIV. An Extended Gaussian‐Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements

W. Hehre, William A. Lathan, W. J. Hehre, 1972 .

Tautomerization of dimethyl phosphonate

W. Hehre, W. Pietro, 1982 .

Molecular orbital theory of the electronic structure of organic compounds. XXI. Rotational potentials for germinal methyl groups

D. Cremer, J. Pople, W. Hehre, 1974 .

Cyclopentadienyl and related (CH)5+ cations

P. Schleyer, W. Hehre, 1973 .

A pictorial approach to molecular structure and reactivity

Robert F. Hout, Warren J. Hehre, W. Hehre, 1984 .

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

W. Hehre, K. D. Dobbs, W. J. Hehre, 1986 .

Dehydrative cyclocondensation mechanisms of hydrogen thioperoxide and of alkanesulfenic acids.

W. Hehre, F. Freeman, An T. Bui, 2012, The journal of physical chemistry. A.

Molecular Orbital Structures for Small Organic Molecules and Cations

L. Curtiss, J. Pople, W. Hehre, 2007 .

Secondary Deuterium Isotope Effects on Reactions Proceeding Through Carbocations

W. Hehre, D. E. Sunko, 2007 .

The proton affinities of phenol

W. Hehre, R. T. McIver, D. Defrees, 1977 .

Heat of formation of hydrogen isocyanide by ion cyclotron double resonance spectroscopy

W. Hehre, C. Pau, 1982 .

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

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Hartree-Fock descriptions of 1,3-dipoles. Zwitterions, 1,3-diradicals, or hypervalent species?

J. Pople, W. Hehre, S. Kahn, 1987 .

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

J. Pople, R. Stewart, W. Hehre, 1970 .

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

Leo Radom, Warren J. Hehre, John A. Pople, 1971 .

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

R. Taft, W. Hehre, C. Pau, 1986 .

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

L. Radom, J. Pople, W. Hehre, 1971 .

An ab initio molecular orbital theory study of the conformational free energies of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran

Warren J. Hehre, Fillmore Freeman, W. Hehre, 2001 .

An ab initio molecular orbital study of the conformational energies of 2-alkyltetrahydro-2 H -pyrans (tetrahydropyrans, oxacyclohexanes, oxanes)

W. Hehre, M. Kasner, F. Freeman, 2000 .

The proton affinities of toluene

R. Taft, W. Hehre, J. F. Wolf, 1976 .

The enol of acetone

W. Hehre, S. Pollack, 1977 .

An Experimental and Theoretical Study of the Degenerate Carbon Skeleton Isomerization of the Cyclopentyl Cation in the Gas Phase

J. Chandrasekhar, P. Schleyer, W. Hehre, 1980 .

Orbital interaction in amino-ketones

R. Hoffmann, W. Hehre, J. Hudec, 1973 .

Gas phase acidities of the 2-butenes. The use of organometallics as models for free carbanions

L. Overman, W. Hehre, R. T. McIver, 1977 .

An evaluation of the performance of diffuse function‐augmented basis sets for second row elements, Na‐Cl

W. Hehre, T. Clark, Günther W. Spitznagel, 1987 .

Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons

L. Radom, J. Pople, W. Hehre, 1976 .

Theoretical approaches to rearrangements in carbocations. I. Haloethyl system

P. Hiberty, W. Hehre, 1974 .

THEORETICAL APPROACHES TO REARRANGEMENTS IN CARBOCATIONS PART 1, THE HALOETHYL SYSTEM

P. Hiberty, W. Hehre, 1974 .

Solvation and hydrogen bonding of pyridinium ions

R. Taft, W. Hehre, E. Arnett, 1977 .

Gas-phase basicities of substituted anilines. Inferences about the role of solvent in dictating site of protonation

R. Taft, K. Summerhays, W. Hehre, 1977 .

Alkyl Substituent effects on the stability of protonated benzene

Paul von Ragué Schleyer, Warren J. Hehre, John A. Pople, 1974 .

An Ab Initio Molecular Orbital Theory and Density Functional Theory (DFT) Study of Conformers and Rotamers of 4-Substituted (Methyl, Hydroxymethyl, Methanoyl, Ethanoyl, Cyano, Fluoro, Chloro, Bromo, Acetoxy) Tetrahydro-2H-thiopyran-1,1-dioxides

W. Hehre, F. Freeman, Faranak Gomarooni, 2002 .

A priori calculations in isotopic exchange equilibriums

W. Hehre, M. Wolfsberg, D. Defrees, 1978 .

Heat of formation and adiabatic electron affinity of amidogen

D. Mcdaniel, W. Hehre, R. T. McIver, 1979 .

Molecular orbital theory of the electronic structure of organic compounds. XVIII. Conformations and stabilities of trisubstituted methanes

Leo Radom, Warren J. Hehre, John A. Pople, 1973 .

The site of protonation in aniline

R. Taft, K. Summerhays, W. Hehre, 1977 .

Theoretical calculations of the aqueous medium effects on the basicities of primary amines

R. Taft, W. Hehre, D. Defrees, 1980 .

Calculation of polar substituent parameters by ab initio molecular orbital methods. Proton affinities of substituted primary amines

R. Taft, W. Hehre, R. D. Topsom, 1976 .

Electronic spectra of gas phase ions. An equilibrium perturbation approach

W. Hehre, R. T. McIver, D. Defrees, 1976 .

Hyperconjugation and homohyperconjugation in the 1-adamantyl cation: qualitative models for. gamma. -deuterium isotope effects

W. Hehre, S. Pollack, D. E. Sunko, 1979 .

Practical strategies for electronic structure calculations

Warren J. Hehre, W. Hehre, 1995 .

Relative thermochemical stabilities of hydroxymethylene and formaldehyde by ion cyclotron double resonance spectroscopy

W. Hehre, C. Pau, 1982 .

Self‐Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals

J. Pople, W. Hehre, R. Ditchfield, 1970 .

Stable carbocations. 200. 1-Methylcyclopropylcarbinyl cations

P. Hiberty, G. Olah, W. Hehre, 1976 .

Substituent effects on the stability of carbocations. Anomalous case of phenyl vs. cyclopropyl substitution

R. Taft, W. Hehre, J. F. Wolf, 1975 .

A Laboratory Book of Computational Organic Chemistry

W. Hehre, 1998 .

Experiments in computational organic chemistry

W. Hehre, 1993 .

An ab initio molecular orbital study of the rearrangement of .alpha.-disulfoxide to thiosulfonate

W. Hehre, W. Pietro, F. Freeman, 1982 .

Self‐Consistent Molecular Orbital Methods. XIII. An Extended Gaussian‐Type Basis for Boron

J. Pople, W. Hehre, J. A. Pople, 1972 .

Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second‐row transition metals

W. Hehre, K. Dobbs, 1987 .

Organic transition states. V. The Diels-Alder reaction

L. Salem, G. Segal, W. Hehre, 1976 .

The molecular modeling workbook for organic chemistry

A. Shusterman, W. Hehre, J. E. Nelson, 1998 .

Representations of molecular force fields. I. Ethane: Ab initio and model, harmonic and anharmonic

Warren J. Hehre, W. Hehre, L. Bartell, 1975 .

Interconverting cyclopropylcarbinyl cations

P. Hiberty, W. Hehre, 1974 .

Geometry optimization in cartesian coordinates: The end of the Z‐matrix?

Jon Baker, Warren J. Hehre, J. Baker, 1991 .

Structures and stabilities of three-membered rings from ab initio molecular orbital theory

P. C. Hariharan, L. Radom, J. Pople, 1973 .

Torsional potentials of methyl rotors attached to polar linkages

J. Pople, W. Hehre, A. Devaquet, 1976 .

Models for selectivity in organic reactions

J. Baker, W. Hehre, S. Kahn, 1991 .

Molecular orbital calculations on carbonium ions. III. Barriers in ethyl cations

J. Pople, P. Schleyer, W. Hehre, 1970 .

HYPERCONJUGATION AND THE ANGULAR DEPENDENCE OF β-DEUTERIUM ISOTOPE EFFECTS

W. Hehre, I. Szele, D. E. Sunko, 1977 .

A Continuum Solvation Model for the AM1 Semi-Empirical Method

Warren J. Hehre, Richard W. Dixon, Joseph M. Leonard, 1993 .

Atomic fits to electron densities in polyatomic molecules. Correlation of atom size and charge

Robert F. Hout, W. Hehre, 1983 .

Representation of electron densities. 1. Sphere fits to total electron density surfaces

Robert F. Hout, Michelle Francl, Warren J. Hehre, 1984 .

Effect of electron correlation on atomic electron populations

W. Hehre, J. Carpenter, M. P. Mcgrath, 1989 .

A Computational Study of Conformers of 2-Thiaoxacyclohexane (1,2-Oxathiane)

Kaman Lee, W. Hehre, F. Freeman, 2002 .

Conformational studies of 1,3-dienes

W. Hehre, A. Devaquet, R. Townshend, 1976 .

Structure of C4H7

W. Hehre, E. Blurock, Beverly A. Levi, 1979 .

ab initio Molecular orbital study of the effects of α-substitution on keto–enol tautomerism

W. Hehre, W. A. Lathan, 1972 .

Hyperconjugation and the angular dependence of BETA-deuterium isotope effects

W. Hehre, I. Szele, D. E. Sunko, 1977 .

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

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy

W. G. Fateley, L. Radom, J. Pople, 1972 .

Determination of the heats of formation of the isomeric xylylenes by ion cyclotron double-resonance spectroscopy

W. Hehre, S. Pollack, B. C. Raine, 1981 .

Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure

Andreas Savin, Hans Georg von Schnering, Ove Jepsen, 1992 .

Ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-pyrans

W. Hehre, M. Kasner, F. Freeman, 1999 .

THEORETICAL APPROACHES TO REARRANGEMENTS IN CARBOCATIONS PART 2, DEGENERATE REARRANGEMENTS IN BICYCLO(3.1.0)HEXENYL AND HOMOTROPYLIUM CATIONS, ON THE STABILITY OF HOMOAROMATIC MOLECULES

W. Hehre, 1974 .

Thermochemical stabilities and vibrational spectra of isomers of the chlorine oxide dimer

K. Clemitshaw, F. Rowland, W. Hehre, 1988 .

The total synthesis of roquefortine C and a rationale for the thermodynamic stability of isoroquefortine C over roquefortine C.

W. Hehre, M. P. Beavers, M. Joullié, 2008, Journal of the American Chemical Society.