Development of a flexible intra- and intermolecular empirical potential function for large molecular systems

Modern quantum chemistry

1966 • 2,558 citations

Dynamics of folded proteins

1977 • 1,929 citations

Rotation-Vibration Spectra of Deuterated Water Vapor

1956 • 1,300 citations

A simplified representation of protein conformations for rapid simulation of protein folding

1976 • 1,099 citations

Determination of Molecular Structures from Ground State Rotational Constants

1958 • 984 citations

Critical evaluation of molecular mechanics

1973 • 568 citations

Torsion–Vibration–Rotation Interactions in Methanol. I. Millimeter Wave Spectrum

1968 • 549 citations

The crystal and molecular structure of biphenyl

1962 • 524 citations

Methods of optimization

1975 • 515 citations

A Relation between Bond Force Constants, Bond Orders, Bond Lengths, and the Electronegativities of the Bonded Atoms

1946 • 460 citations

Intermolecular potentials from crystal data. III. Determination of empirical potentials and application to the packing configurations and lattice energies in crystals of hydrocarbons, carboxylic acids, amines, and amides

1974 • 448 citations

Calculation of Energy Levels for Internal Torsion and Over-All Rotation. II. CH3CHO Type Molecules; Acetaldehyde Spectra

1957 • 444 citations

Precision neutron diffraction structure determination of protein and nucleic acid components. I. Crystal and molecular structure of the amino acid L-alanine

1972 • 419 citations

Average structures of butadiene, acrolein, and glyoxal determined by gas electron diffraction and spectroscopy

1968 • 405 citations

Calculations of Conformations of Polypeptides

1968 • 387 citations

VIBRATION–ROTATION BANDS OF AMMONIA: II. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA

1957 • 381 citations

Internal rotation in molecules

1975 • 380 citations

Precision neutron diffraction structure determination of protein and nucleic acid components. III. The crystal and molecular structure of the amino acid α-glycine

1972 • 380 citations

Internal rotation in molecules

1974 • 372 citations

Conformational analysis. LXIX. Improved force field for the calculation of the structures and energies of hydrocarbons

1971 • 371 citations

Nonbonded Potential Parameters Derived from Crystalline Aromatic Hydrocarbons

1966 • 371 citations

A crystallographic study of solid benzene by neutron diffraction

1964 • 354 citations

A detailed refinement of the crystal and molecular structure of naphthalene

1957 • 337 citations

Internal-Rotation in Hydrogen Peroxide: The Far-Infrared Spectrum and the Determination of the Hindering Potential

1965 • 328 citations

Microwave Spectrum, Structure, and Dipole Moment of Propane

1960 • 306 citations

Microwave Spectra and Structure of Dimethyl Ether

1963 • 299 citations

Microwave Spectrum, Barrier to Internal Rotation, and Structure of Methyl Formate

1959 • 295 citations

Crystal and molecular structure and absolute configuration of ethyl chlorophyllide a-dihydrate. Model for the different spectral forms of chlorophyll a

1975 • 283 citations

Microwave spectra of isotopic pyrroles. Molecular structure, dipole moment, and 14N quadrupole coupling constants of pyrrole

1969 • 276 citations

Molecular structure and internal motion of formamide from microwave spectrum

1974 • 273 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 citations

Further refinement of the structure of sucrose based on neutron-diffraction data

1973 • 258 citations

Crystal structure of benzophenone

1968 • 250 citations

The crystallography of anthracene at 95°K and 290°K

1964 • 247 citations

Comparison of Molecular Structures Determined by Electron Diffraction and Spectroscopy. Ethane and Diborane

1968 • 246 citations

Electron Diffraction Investigation of Molecules Containing a Cyclohexane Type Six-membered Ring.

1963 • 237 citations

The complete structure of furan

1962 • 229 citations

Molecular Structure of Propylene

1961 • 222 citations

Microwave Spectra of Molecules Exhibiting Internal Rotation. I. Propylene

1957 • 216 citations

A detailed refinement of the crystal and molecular structure of anthracene

1956 • 213 citations

Electron-Diffraction Study of the Structures of C2H4 and C2D4

1965 • 207 citations

Rotational constants for HCN and DCN

1971 • 206 citations

The Structure of Ethylene from Infrared Spectra¹

1958 • 202 citations

A Reinvestigation of the Structure of Monomer and Dimer Formic Acid by Gas Electron Diffraction Technique.

1969 • 201 citations

Introduction to Optimization Methods

1974 • 199 citations

Calculation of the crystal structures of hydrocarbons by molecular packing analysis

1977 • 197 citations

The crystal structure of imidazole at –150°C

1966 • 196 citations

A reinvestigation of the molecular structure of acetic acid monomer and dimer by gas electron diffraction

1971 • 194 citations

Millimeter Wave Spectrum of Formaldehyde

1963 • 192 citations

The crystal structure of formamide

1954 • 190 citations

A three-dimensional analysis of the crystal structure ofp-benzoquinone

1960 • 190 citations

High resolution infrared spectra of C212H2, C12C13H2, and C213H2

1964 • 184 citations

Internal Rotation and Infrared Spectra of Formic Acid Monomer and Normal Coordinate Treatment of Out-of-Plane Vibrations of Monomer, Dimer, and Polymer

1959 • 184 citations

The Potential Constants of Ethane

1952 • 183 citations

Thermodynamic Properties of Gaseous 1,3-Butadiene and the Normal Butenes above 25°C Equilibria in the System 1,3-Butadiene, n-Butenes, and n-Butane

1946 • 178 citations

Least-squares refinement of molecular structures from gaseous electron-diffraction sector-microphotometer data. III. Refinement of cyclopropane

1964 • 177 citations

Dielectric behavior and structure

1956 • 175 citations

On the Structure of Gaseous Anisole.

1973 • 175 citations

Microwave Spectrum and Molecular Structure of trans-Acrolein

1966 • 174 citations

The Molecular Structure of 1,3-Butadiene and 1,3,5-trans-Hexatriene.

1966 • 172 citations

Redetermination of the structure of porphine

1972 • 171 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: II. ROTATIONAL SPECTRA OF C₆H₆ AND C₆D₆, AND INTERNUCLEAR DISTANCES IN THE BENZENE MOLECULE

1954 • 170 citations

Microwave spectrum and rotational isomerism in butene-1

1968 • 169 citations

The crystal structure and polymorphism of N-methylacetamide

1960 • 167 citations

Crystal structure of cyclohexane I and II

1973 • 166 citations

Microwave spectra of [15n] and [13c] pyridines, quadrupole coupling constants, dipole moment and molecular structure of pyridine

1974 • 163 citations

PROTON MAGNETIC RESONANCE MEASUREMENTS OF FORMAMIDE

1960 • 161 citations

Methyl Alcohol. II. Molecular Structure

1955 • 160 citations

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

1970 • 160 citations

Structure, equilibrium conformation, and pseudorotation in cyclopentane. An electron diffraction study

1970 • 158 citations

Crystal Structure of Benzene

1958 • 158 citations

Electron Diffraction Study of the Structures of Ethane and Deuteroethane

1965 • 158 citations

Preliminary Results of an Electron Diffraction Reinvestigation of Cyclobutane and Cyclopentane.

1961 • 154 citations

Microwave Spectrum of Dimethylamine

1968 • 154 citations

Cholesterol Biosynthesis: Mevalonate Synthesis Inhibited by Bile Salts

1965 • 150 citations

Microwave spectra of the six monodeuteriophenols. Molecular structure, dipole moment, and barrier to internal rotation of phenol

1969 • 148 citations

Calculation of the Average Structure of Ethylene

1966 • 148 citations

Microwave Spectrum of Methylamine

1971 • 143 citations

Hydrogen Bond Studies. 39. Reinvestigation of the Crystal Structure of Acetic Acid (at +5 degrees C and -190 degrees C).

1970 • 141 citations

Crystal and Molecular Structure of Diphenyl

1961 • 140 citations

Thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons

1971 • 139 citations

The crystal and molecular structure of pyrimidine

1960 • 139 citations

Molecular Structure of N-Methylacetamide as Studied by Gas Electron Diffraction

1973 • 138 citations

Molecular Structure of Formamide as Studied by Gas Electron Diffraction

1974 • 137 citations

Analysis of the torsion-rotation spectra of the isotopic methanol molecules

1972 • 134 citations

The crystal structure of formic acid

1953 • 134 citations

Molecular Structure of Acetamide as Studied by Gas Electron Diffraction

1973 • 133 citations

Microwave Spectrum of O18 Formic Acid and Structure of Formic Acid

1960 • 129 citations

Rotational isomerism. XI. Raman spectra of n-butane, 2-methylbutane, and 2, 3-dimethylbutane

1974 • 129 citations

The Molecular Structures of n-Pentane, n-Hexane and n-Heptane¹

1959 • 127 citations

Microwave spectrum and structure of nitromethane

1972 • 126 citations

Microwave Spectrum, Structure, and Internal Rotation of Dimethyl Ether

1959 • 125 citations

The crystal structure of nitrobenzene at 30°C

1959 • 118 citations

Electron Diffraction Investigation on the Molecular Structure of n-Butane

1959 • 117 citations

The Molecular Structure and Rotational Isomerization of n-Butane^1,2

1959 • 115 citations

The microwave spectra of some partially deuterated methyl derivatives. Part 1.—Methyl cyanide and methyl acetylene

1955 • 111 citations

The crystal structure of acetanilide

1954 • 110 citations

Further refinement of the crystal structure of acetanilide

1966 • 108 citations

The crystal and molecular structure of [3.3]paracyclophane

1965 • 107 citations

The Single and Double Bonds between sp2-Hybridized Carbon Atoms, as studied by the Gas Electron Diffraction Method. II. The Molecular Structure of 1,3,5-trans, trans, trans-Hexatriene.

1968 • 106 citations

Electron diffraction study of gaseous tetrahydrofuran

1969 • 102 citations

The microwave spectrum and structure of fulvene

1972 • 102 citations

Ring Puckering in Five-Membered Rings. III. The Microwave Spectrum, Dipole Moment, and Structure of Cyclopentanone

1969 • 101 citations

Molecular Structure ofN-Methylformamide as Studied by Gas Electron Diffraction

1974 • 100 citations

Structure of the Isobutane Molecule; Change of Dipole Moment on Isotopic Substitution

1960 • 100 citations

The Crystal Structure of Lower Paraffins. IV. Refinement of the Crystal Structures of Pentane and Octane.

1967 • 98 citations

Conformation of non-aromatic ring compounds

1971 • 98 citations

Studies of the structure, thermal expansion and molecular vibrations of di- p -xylylene, C ₁₆ H ₁₆ , at 93 and 291 °K

1960 • 96 citations

Structure and Conformation of Trimethylamine

1969 • 96 citations

Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments.

1963 • 95 citations

The crystal structure of benzamide

1972 • 95 citations

Microwave Spectra of Some Isotopically Substituted Phenols

1966 • 93 citations

Ultrasonic relaxation in the study of rotational isomers

1957 • 92 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: XII. ROTATIONAL SPECTRA OF C₂H₄ AND C₂D₄ AND THE STRUCTURE OF THE ETHYLENE MOLECULE

1959 • 91 citations

Molecular Structure of Propane

1972 • 90 citations

Electron diffraction study of gaseous dimethylamine and trimethylamine

1968 • 90 citations

Vibrational Spectra and Structure of Polyatomic Molecules

2013 • 89 citations

Structure of aquomagnesium tetraphenylporphyrin

1969 • 89 citations

Structure of Cyclopentadiene

1965 • 88 citations

The Microwave Spectrum and Structure of Methyl Acetylene

1950 • 87 citations

Molecular structures of propene and 3,3,3-trifluoropropene determined by gas electron diffraction

1973 • 86 citations

The Single and Double Bonds between sp2-Hybridized Carbon Atoms, as Studied by the Gas Electron Diffraction Method. III. The Molecular Structure of 1,3,5-cis-Hexatriene.

1968 • 86 citations

Structure of tri-tert-butylmethane. I. Electron diffraction study

1972 • 86 citations

Microwave Spectrum and Barrier to Internal Rotation of Acetic Acid

1957 • 85 citations

Molecular Structures of Hydrogen Cyanide and Acetonitrile as Studied by Gas Electron Diffraction

1974 • 84 citations

Electron Diffraction Studies of Formaldehyde, Acetaldehyde and Acetone

1969 • 83 citations

The crystal structure of propionic acid

1962 • 82 citations

The ν₄ Vibration–Rotation Bands of C₆H₆ and C₆D₆: The Analysis of the Bands and the Determination of the Bond Lengths

1974 • 82 citations

The crystal structure of orthorhombic acetamide

1965 • 81 citations

Microwave Spectrum of Isobutylene. Dipole Moment, Internal Barrier, Equilibrium Conformation, and Structure

1961 • 80 citations

Reinvestigation of the molecular structure of gaseous p-benzoquinone by electron diffraction

1973 • 80 citations

Structures of Toluene, Phenylsilane, and Diphenyldichlorosilane

1956 • 79 citations

The Crystal and Molecular Structure of Carbazole

1969 • 79 citations

Zero-point Average Structure of a Molecule Containing Two Symmetric Internal Rotors. Acetone

1972 • 78 citations

Refinement of the crystal structure of p-benzoquinone at –160°C

1978 • 77 citations

Millimeter-Wave Spectrum of Hydrogen Peroxide

1969 • 76 citations

Molecular Structure of Ethylene

1959 • 76 citations

Zero-point average structure of a molecule containing a symmetric internal rotor

1972 • 74 citations

Crystal and molecular structure of methyl pheophorbide with applications to the chlorophyll arrangement in photosynthetic lamellae

1972 • 72 citations

Microwave Structure Determinations on Tertiary Butyl Acetylene and Tertiary Butyl Cyanide

1962 • 71 citations

Structure of Isobutylene

1963 • 71 citations

Microwave spectrum, barrier for methyl rotation, methyl conformation, and dipole moment of ortho-xylene

1973 • 69 citations

Molecular structure study of cyclopentene

1970 • 69 citations

The zero point average structure of isobutane as determined by electron diffraction and microwave spectroscopy

1973 • 69 citations

The crystal structure of acetylcholine chloride: A new conformation for acetylcholine

1970 • 67 citations

Ultrasonic Relaxation Due to trans—gauche Rotational Isomerism in the Liquid Normal Paraffins

1967 • 67 citations

Etude par diffraction X des structures cristallines du furanne à la pression atmosphérique

1972 • 66 citations

Microwave spectrum and rotational isomerism in 1-d1 ethyl alcohol

1971 • 65 citations

The Crystal Structure of Lower n-Paraffins. II. n-Hexane.

1961 • 65 citations

Microwave Spectrum, Internal Rotation, Dipole Moment, Quadrupole Coupling, and Structure of Nitrosomethane

1968 • 61 citations

Molecular arrangements in sphingolipids. Crystal structure of N-tetracosanoylphytosphingosine

1972 • 60 citations

X-ray crystal analysis of the substrates of aconitase. IX. A refinement of the structure of anhydrous citric acid

1969 • 60 citations

Electron diffraction investigation of hexafluoroacetone, hexafluoropropylimine, and hexafluoroisobutene

1970 • 59 citations

The crystal structure of the diolefin of [2.2]paracyclophane

1963 • 59 citations

On the structure of gaseous methyl vinyl ether

1970 • 58 citations

An attempt to determine the structure parameters of condensed ring hydrocarbons using the electron diffraction method in gas molecules

1961 • 58 citations

Heat content, free-energy function, entropy, and heat capacity of ethylene, propylene, and the four butenes to 1,500 degrees-K

1946 • 55 citations

Cyclopropane: Studies of some vibration-rotation Raman bands

1973 • 55 citations

Electron diffraction by gases

1967 • 55 citations

The crystal structure of acetophenone at 154 K

1973 • 54 citations

Molecular Structure, Quadrupole Coupling Tensor and Dipole Moment of Ethyl Cyanide

1974 • 52 citations

An investigation of the structure of propionic acid monomer and dimer by gas electron diffraction

1971 • 52 citations

The Crystal and Molecular Structure of N-Methylacetanilide.

1967 • 49 citations

Microwave Spectrum and Structure of Propionitrile

1957 • 48 citations

Bond Lengths of Dimethylacetylene as Determined by Gas Electron Diffraction

1969 • 47 citations

The Vapor Pressures of Some Substances Found in Coal Tar.

1923 • 47 citations

Molecular Parameters of Ethane

1962 • 46 citations

Glycolic acid: direct neutron diffraction determination of crystal structure and thermal motion analysis

1971 • 44 citations

Derivation of carbon–nitrogen, hydrogen–nitrogen and nitrogen–nitrogen non-bonded potential parameters in molecular crystals

1975 • 44 citations

Molecular structures of isobutene and 2,3-dimethyl-2-butene as studied by gas electron diffraction

1974 • 43 citations

The Proton Magnetic Resonance Spectra and Rotational Barriers of 4,4′-Disubstituted Biphenyls

1964 • 42 citations

Molecular structure of gaseous 2,3-dimethyl-butadiene

1968 • 42 citations

Ultrasonic relaxation in some alkyl esters

1968 • 41 citations

The crystal and molecular structure of <scp>D</scp>-glucono-(1,5)-lactone

1971 • 41 citations

The C-C bond in neo-pentane, the bonding radius of the tertiary-butyl group, and their bearing on bonding hypotheses

1969 • 40 citations

Molecular orbital theory of the hydrogen bond. IV. The dimers ROH···OCH2

1973 • 39 citations

Force constants

1947 • 38 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: XV. ROTATIONAL SPECTRUM AND MOLECULAR STRUCTURE OF CYCLOBUTANE

1962 • 37 citations

A refinement of the crystal structure of tetraphenylmethane: three independent redeterminations

1975 • 36 citations

Ab initio calculations on large molecules using molecular fragments. Configuration interaction calculations on the ground and lower excited states of carbazole

1976 • 35 citations

Correlation of reaction rate acceleration with rotational restriction. Crystal-structure analysis of compounds with a trialkyl lock

1972 • 35 citations

The crystal and molecular structure of dibenzofuran

1973 • 35 citations

Microwave Spectrum of cis-2-Butene

1968 • 33 citations

Ab initio molecular orbital calculations

1972 • 33 citations

Ultrasonic Relaxation and Cis-Trans Isomerization in Methyl and Ethyl Formates

1965 • 29 citations

A refinement of the crystal structure of durene

1972 • 29 citations

Crystal and molecular structure of the free base porphyrin, mesoporphyrin IX dimethyl ester

1975 • 29 citations

Study of the Vapors of Liquid Lead and Bismuth

1966 • 28 citations

Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone

1974 • 27 citations

The Molecular Structure of 3,4-Dimethylenecyclobutene.

1968 • 25 citations

THE DETERMINATION OF INTERMOLECULAR POTENTIALS FROM CRYSTAL DATA, I. GENERAL THEORY AND APPLICATION TO CRYSTALLINE BENZENE AT SEVERAL TEMPERATURES

1968 • 25 citations

On the Structure ofTransEthyl Methyl Ether and the W Form of Diethyl Ether

1971 • 24 citations

The crystal structure of γ-<scp>D</scp>-gulonolactone

1971 • 23 citations

Microwave spectra of the ground and excited vibrational states of isotopic species of nitroethylene

1973 • 23 citations

Structure cristalline et moléculaire du diméthyl-5,11-6H-pyrido[4,3-b]carbazole (ellipticine)

1974 • 23 citations

The crystal structure of decanamide

1958 • 22 citations

Structure of a hydrazino-bridged [12]annulene. 12.pi. Monocyclic antiaromatic compound

1974 • 21 citations

The Crystal Structure of Lower Paraffins. III. Pentane.

1964 • 21 citations

Microwave spectrum, structure and dipole moment of 3-methyl-1-butyne

1973 • 20 citations

The crystal structure of [2.2]metaparacyclophane-1,9-diene

1971 • 19 citations

The crystal and molecular structure of 1,2,4,5-tetra-t-butylbenzene

1972 • 19 citations

The crystal structure of N,N-diphenylacetamide

1968 • 17 citations

Crystal Structure of 2,5-Dimethyl-2,5-hexanediol Tetrahydrate: A Water-Hydrocarbon Layer Structure

1972 • 17 citations

The crystal and molecular structure of prostaglandin E1

1977 • 15 citations

The crystal and molecular structure of tribenzylamine at –70°C

1972 • 15 citations

A Model Compound for Polyisobutene. The Crystal Structure of 2,2,4,4-Tetramethyladipic Acid

1970 • 14 citations

Electron diffraction study of rotational isomerism of 2-methyl-1-butene

1968 • 13 citations

The crystal and molecular structure of melatonin

1974 • 13 citations

Notizen: Der C–C-Abstand im 2,2-Dimethylpropan (Neopentan), bestimmt aus Elektronenbeugungsmessungen, und der kovalente Radius des Kohlenstoffatoms

1967 • 12 citations

Electron diffraction investigation of 1-methoxycyclohexene

1973 • 11 citations

The crystal structure of 13-oxoisostearic acid

1972 • 11 citations

Notizen: Strukturbestimmung; von Molekülen des Typs (CH₃ )₃X - C ≡ C - Y mit Hilfe der Methode der Elektronenbeugung an Gasen; 3. Die Struktur des (CH₃ )₃X - C ≡ C - H

1969 • 10 citations

The crystal structure of <scp>DL</scp>-2-methyl-7-oxododecanoic acid

1968 • 10 citations

Die Kristall- und Molekülstruktur des 2,3-Diphenylindols

1973 • 10 citations

Structures cristallines de dérivés des acides dipropylacétique et tripropylacétique. II. N-Propyl dipropylacétamide et dibutylacétamide

1974 • 9 citations

Conformations of erythro- and threo-Dimethylacetylcholine Iodides in the Solid State

1970 • 9 citations

The isomers of 3-methyl pentene-2; configurational assignment and molecular structure by electron diffraction

1973 • 9 citations

The conformation of non-aromatic ring compounds. XCIII. The crystal and molecular structure of the 3,5-dinitrobenzoate ester of isopyrocalciferol at –170°C

1975 • 8 citations

Crystal and molecular structure of the psychotropic drug 2-(4-ethyl-2,5-dimethoxyphenyl)-1-methylethylamine (4-ethyl-2,5-dimethoxyamphetamine)

1974 • 8 citations

Structure cristalline et moléculaire d'un nouvel alcaloïde indolique, l'akagérine: C₂₀H₂₄N₂O₂

1975 • 7 citations

The Crystal Structure of (+-)-erythro-2-(2,5-Dimethoxyphenyl)-2-hydroxy-1-methylethylammonium Chloride.

1974 • 7 citations

An Electron Diffraction Investigation of the Molecular Structure of trans-2-Butenedial (Fumaraldehyde) in the Vapour Phase.

1974 • 7 citations

N-Méthyl dipropylacétamide

1973 • 7 citations

Radio-spectroscopic structure determination of the ethanol molecule

1968 • 7 citations

Crystal and molecular structure of α,α',α,α'-tetramethyl-β-ketoglutaric acid (triclinic modification). A model of polydimethylketene with ketonic enchainment

1969 • 6 citations

Structures cristallines de dérivés des acides dipropylacétique et tripropylacétique. I. Tripropylacétamide et N-propyltripropylacétamide

1974 • 5 citations

The crystal structure ofN-tertiary butyl propylamine

1963 • 5 citations

Strukturverfeinerung nach der Methode der kleinsten Quadrate mit den freien Parametern von Molekülen und mit Nebenbedingungen

1965 • 4 citations

The crystal structure of o-methyl β-methylphenylcholine ether bromide

1974 • 4 citations

Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylpyrrole

1973 • 4 citations

The crystal structure of β-methylphenylcholine ether bromide

1974 • 3 citations

The crystal and molecular structure of the 3,5-dinitrobenzoate derivative of toxisterol₂-A

1976 • 1 citations

Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylfuran

1973 • 1 citations