Quantum Chemistry. Theory of Geometries and Energies of Small Molecules

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

1972 • 14,428 citations

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

1971 • 9,621 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 citations

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

1969 • 4,043 citations

Atomic Shielding Constants

1930 • 2,758 citations

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap

1967 • 1,483 citations

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

1970 • 877 citations

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

1971 • 450 citations

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

1971 • 405 citations

Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method

1970 • 360 citations

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

1971 • 312 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Electronic Structure and Inversion Barrier of Ammonia

1970 • 213 citations

Gaussian Expansions of Atomic Orbitals

1966 • 198 citations

Electronic States of the Amide Group

1967 • 196 citations

A Quantum Variational Calculation for HCHO

1960 • 166 citations

Geometry Optimization in the Computation of Barriers to Internal Rotation

1970 • 126 citations

Failure of the CNDO/2 method to predict the barriers and conformations in some conjugated systems

1971 • 116 citations

Approximate Self-Consistent Molecular-Orbital Theory. VI. INDO Calculated Equilibrium Geometries

1968 • 114 citations

Heats of reaction from self-consistent-field energies of closed-shell molecules

1969 • 97 citations

Relaxation during internal rotation ethane and hydrogen peroxyde

1970 • 72 citations

Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. III. The Orbital Basis and Its Effect on Valence

1965 • 48 citations

Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules

1967 • 46 citations

Electronic states and wave functions associated with orbital energy crossing

2009 • 32 citations