A b i n i t i o study of intermolecular potential of H2O trimer

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

The missing term in effective pair potentials

1987 • 12,201 citations

Improved simulation of liquid water by molecular dynamics

1974 • 1,651 citations

An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients

1984 • 1,549 citations

CI study of the water dimer potential surface

1976 • 1,162 citations

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

1988 • 1,045 citations

Intermolecular potential functions and the properties of water

1982 • 391 citations

Study of the structure of molecular complexes. IV. The Hartree-Fock potential for the water dimer and its application to the liquid state

1973 • 315 citations

On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces

1988 • 310 citations

Many-Body Methods in Quantum Chemistry

1989 • 299 citations

Symmetry-adapted double-perturbation analysis of intramolecular correlation effects in weak intermolecular interactions

1979 • 264 citations

A theoretical study of the water dimer interaction

1988 • 260 citations

Water–water and water–ion potential functions including terms for many body effects

1985 • 232 citations

The intermolecular potential of Ar–HCl: Determination from high-resolution spectroscopy

1988 • 226 citations

Improved potential energy surfaces for the interaction of H2 with Ar, Kr, and Xe

1987 • 215 citations

On decomposition of second-order Mo/ller–Plesset supermolecular interaction energy and basis set effects

1990 • 187 citations

Nonadditivity of interaction in water trimers

1980 • 186 citations

A new water potential including polarization: Application to gas-phase, liquid, and crystal properties of water

1990 • 153 citations

Monte Carlo liquid water simulation with four-body interactions included

1984 • 128 citations

Non-additivity in water-ion-water interactions

1980 • 124 citations

Nonadditive effects in HF and HCl trimers

1989 • 122 citations

The water dimer: Theory versus experiment

1983 • 109 citations

Interpretation of the Hartree-Fock interaction energy between closed-shell systems

1988 • 103 citations

Calculations of nonadditive effects by means of supermolecular Mo/ller–Plesset perturbation theory approach: Ar3 and Ar4

1990 • 101 citations

Structure of ice Ih. A b i n i t i o two- and three-body water–water potentials and geometry optimization

1985 • 99 citations

Structures and vibrational frequencies of small water complexes from electrical molecular mechanics

1989 • 89 citations

Intraatomic correlation effects for the He–He dispersion and exchange–dispersion energies using explicitly correlated Gaussian geminals

1987 • 82 citations

Analysis of the potential energy surface of Ar–NH3

1989 • 79 citations

Correlation correction to the Hartree-Fock electrostatic energy including orbital relaxation

1990 • 78 citations

Anisotropic intermolecular forces from Hartree-Fock plus damped dispersion (HFD) calculations

1984 • 78 citations

Calculation of free energy changes in ion–water clusters using nonadditive potentials and the Monte Carlo method

1987 • 78 citations

Cooperative effects in extended hydrogen bonded systems involving O?H groups.Ab initio studies of the cyclic S4 water tetramer

1987 • 70 citations

Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer

1990 • 47 citations

Small water clusters as theoretical models for structural and kinetic properties of ice

1983 • 42 citations

Electronic correlation contribution to the three‐body potentials for water trimers

1983 • 37 citations