Efficient determination and characterization of transition states using ab-initio methods

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

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

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

1969 • 4,043 citations

Forces in Molecules

1939 • 3,570 citations

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

1966 • 1,906 citations

Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method

1975 • 1,642 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

Concepts in reaction dynamics

1972 • 863 citations

Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

1972 • 802 citations

A Method for Minimizing a Sum of Squares of Non-Linear Functions Without Calculating Derivatives

1965 • 753 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets

1976 • 617 citations

Symmetries of activated complexes

1968 • 440 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

Rapid geometry optimization for semi-empirical molecular orbital methods

1971 • 342 citations

Computational experience with quadratically convergent minimisation methods

1970 • 341 citations

Structure of transition states. Are they symmetric

1974 • 289 citations

Potential energy surface for the model unimolecular reaction HNC → HCN

1975 • 185 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Group theoretical selection rules for the transition states of chemical reactions

1975 • 162 citations

A b i n i t i o computation of force constants. The second and third period hydrides

1975 • 160 citations

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

Optimization of SCF LCAO wave functions

1970 • 103 citations

Theoretical Study of the F2 Molecule Using the Method of Optimized Valence Configurations

1972 • 74 citations

Structure of transition states. III. MINDO/2 study of the cyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene

1974 • 69 citations

Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCL

1967 • 51 citations

Structure of transition states in organic reactions. II. MINDO [modified intermediate neglect of differential overlap]/2 study of the cyclohexane inversion

1973 • 43 citations

Computational evidence for a stable intermediate in the rearrangement of 1,2-dicarbahexaborane(6) to 1,6-dicarbahexaborane(6)

1975 • 35 citations

Semiempirical MC [multi-configuration]-SCF theory. I. Closed shell ground state molecules

1974 • 24 citations

First and second derivatives of the eigenvalues of the hamiltonian

1972 • 13 citations