A Theory of Molecules in Molecules. I

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Zur Theorie und Systematik der Molekularkr�fte

1930 • 1,421 citations

Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another

1960 • 1,204 citations

Van der waals forces

1939 • 813 citations

�ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften

1930 • 748 citations

Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH

1967 • 645 citations

A Method of Diatomics in Molecules. I. General Theory and Application to H₂O

1963 • 567 citations

Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First-Row Atoms and Ethylene

1966 • 432 citations

A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

1966 • 359 citations

Localized Atomic and Molecular Orbitals. II

1965 • 305 citations

Intermolecular Forces in the Region of Small Orbital Overlap

1967 • 245 citations

The Electronic Spectra of Aromatic Molecules V: The Interaction of Two Conjugated Systems

1955 • 240 citations

Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many-Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation

1964 • 235 citations

Charge-Overlap Effects. Dispersion and Induction Forces

1969 • 213 citations

Perturbation theory for exchange forces, I

1967 • 194 citations

The electronic states of composite systems

1956 • 176 citations

Uniform Localization of Atomic and Molecular Orbitals. I

1967 • 175 citations

The Representation of Long Range Forces by Series Expansions I: The Divergence of the Series II: The Complete Perturbation Calculation of Long Range Forces

1956 • 171 citations

Bond-Function Analysis of Rotational Barriers: Ethane

1968 • 162 citations

Computed Ground-State Properties of FH and CH

1967 • 160 citations

Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix¹

1966 • 148 citations

Die L�sung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der nat�rlichen Einelektronenfunktionen

1963 • 137 citations

New Type of Molecular Perturbation Treatment

1966 • 126 citations

Atomic Valence States and Chemical Binding

1954 • 119 citations

Effect of Overlap on Dispersion Energies near the van der Waals Minimum

1968 • 105 citations

Perturbation Theory for Intermolecular Interactions in the Wave‐Operator Formalism

1967 • 98 citations

Uniform Localization of Atomic and Molecular Orbitals. II

1968 • 82 citations

Some Calculations on the Hydrogen Bond

1967 • 79 citations

Exchange‐Charge‐Model Calculation of the Born—Mayer Repulsive Potential in Ionic Gases and Crystals

1967 • 76 citations

Ab initio bond-orbital calculations. I. Application to methane, ethane, propane, and propylene

1968 • 75 citations

Exchange and Coulomb Energy of H2 Determined by Various Perturbation Methods

1968 • 70 citations

Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

1969 • 67 citations

Criteria for bond orbitals and optimum hybrids

1968 • 60 citations

Orbital Theories of Electronic Structure. II. Molecularly Invariant Orbitals

1965 • 55 citations

Theory of intermolecular interactions: The long range terms in the dipole–dipole, monopoles–dipole, and monopoles–bond polarizabilities approximations

1969 • 54 citations

On the Method of Atoms in Molecules II: An Intra-Atomic Correlation Correction

1956 • 51 citations

General Analysis of Various Methods of Atoms in Molecules

1960 • 47 citations

Practical improvements for the calculation of intermolecular energies

1969 • 46 citations

Modified Atoms-in-Molecules Model for Predicting Diatomic Ground- and Excited-State Potential-Energy Curves. I. LiH, BeH, and BH

1965 • 43 citations

Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules

1969 • 40 citations

Ab Initio Bond-Orbital Calculations. II. An Improved Procedure for Saturated Hydrocarbons

1969 • 39 citations

New Approach to the Quantum-Mechanical Analysis of the Electronic Structures of Molecules. The Method of Deformed Atoms in Molecules

1957 • 35 citations

Localized Orbitals. I. σ Bonds

1968 • 32 citations

Effect of Lone-Pair Hybridization on the Stability of Weak Hydrogen Bonds

1968 • 28 citations

New Scaled Atoms-in-Molecules Theory for Predicting Diatomic Potential-Energy Curves. I. General Theory and Application to H2 and He2+ +

1967 • 26 citations

Application of the Method of Deformed Atoms in Molecules to the Li2 Molecule

1958 • 23 citations

Transferability of atomic Hartree-Fock valence-shell orbitals and chemical periodicity

1970 • 21 citations

Molecular Orbitals for Large Molecules. V. Parameterization from SCF Matrices of Related Small Molecules

1968 • 20 citations

Perturbation calculations on the variation of hydrogenbond energies with intermolecular distance

1968 • 12 citations

Characterization of Ground-State Wavefunctions by Measured Electronic Properties. II. Dipole Moment and Field Gradient of Nitrogen Trifluoride

1969 • 7 citations

Molecular Fragments of Heterocyclic Aromatic Compounds. II

1968 • 6 citations

DIE BEHANDLUNG DER WASSERSTOFFBRÜCKENBINDUNG NACH DER MO-THEORIE

1959 • 2 citations