Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

1992 • 14,432 citations

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

1994 • 2,585 citations

Interaction of the van der Waals Type Between Three Atoms

1943 • 1,601 citations

Rotation-Vibration Spectra of Deuterated Water Vapor

1956 • 1,300 citations

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

1993 • 805 citations

The structure of water dimer from molecular beam electric resonance spectroscopy

1977 • 739 citations

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many-body interactions

1994 • 684 citations

On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy

1996 • 659 citations

Characterization of a cage form of the water hexamer

1996 • 645 citations

Partially deuterated water dimers: Microwave spectra and structure

1980 • 642 citations

Hydrogen Bond Energy of the Water Dimer

1996 • 514 citations

Intermolecular potential functions and the properties of water

1982 • 391 citations

Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions

1990 • 360 citations

An intermolecular perturbation theory for the region of moderate overlap

1984 • 275 citations

Towards an accurate intermolecular potential for water

1992 • 268 citations

Low-Energy Structures and Vibrational Frequencies of the Water Hexamer: Comparison with Benzene-(H2O)6

1994 • 263 citations

Theoretical study of the (H2O)6 cluster

1993 • 244 citations

The nonadditive intermolecular potential for water revised

1992 • 240 citations

Group theoretical classification of the tunneling–rotational energy levels of water dimer

1977 • 194 citations

Dynamics of Structural Rearrangements in the Water Trimer

1994 • 185 citations

Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties

1998 • 177 citations

Computation of charge-transfer energies by perturbation theory

1993 • 165 citations

A polarizable, dissociating molecular dynamics model for liquid water

1993 • 150 citations

Theoretical study of the water pentamer

1996 • 133 citations

Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H2O, and NH3

1989 • 112 citations

Binding energy of the ring form of (H2O)6: Comparison of the predictions of conventional and localized-orbital MP2 calculations

1996 • 109 citations

Three-body effects on molecular properties in the water trimer

1995 • 107 citations

Rearrangements of the water trimer

1996 • 99 citations

Ab initio calculations on the geometry and OH vibrational frequency shift of cyclic water trimer

1993 • 89 citations

Theoretical study of the water tetramer

1997 • 86 citations

Matrix elements between determinantal wavefunctions of non-orthogonal orbitals

1984 • 67 citations

Far-IR vibration–rotation–tunnelling spectroscopy of the water trimer

1994 • 67 citations

Significance of higher-order many-body interaction energy terms in water clusters and bulk water

1996 • 59 citations

Computation of the short range repulsion energy from correlated monomer wavefunctions in van der Waals dimers containing He, Ne, and N₂

1989 • 30 citations