Thermodynamics and quantum corrections from molecular dynamics for liquid water

Quantum Mechanics and Path Integrals

1966 • 10,030 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 citations

On the Quantum Correction For Thermodynamic Equilibrium

1932 • 8,555 citations

Interaction Models for Water in Relation to Protein Hydration

1981 • 5,479 citations

Molecular dynamics simulations at constant pressure and/or temperature

1980 • 5,396 citations

A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

1982 • 3,693 citations

Statistical Mechanics of Fluid Mixtures

1935 • 3,283 citations

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

1933 • 3,085 citations

The structure and properties of water

1970 • 2,973 citations

What is "liquid"? Understanding the states of matter

1976 • 2,050 citations

Improved simulation of liquid water by molecular dynamics

1974 • 1,651 citations

Self-diffusion in normal and heavy water in the range 1-45.deg.

1973 • 1,622 citations

Theory of Thermal Neutron Scattering

1972 • 1,456 citations

Molecular Dynamics Study of Liquid Water

1971 • 1,365 citations

CI study of the water dimer potential surface

1976 • 1,162 citations

The Fast Fourier Transform

1973 • 1,006 citations

Some multistep methods for use in molecular dynamics calculations

1976 • 889 citations

Properties of ordinary water-substance

1940 • 825 citations

Quantum Statistics of Almost Classical Assemblies

1933 • 736 citations

Pressure and temperature dependence of self-diffusion in water

1978 • 707 citations

Monte Carlo studies of the dielectric properties of water-like models

1973 • 690 citations

Water Molecule Interactions

1970 • 620 citations

Liquid argon: Monte carlo and molecular dynamics calculations

1971 • 617 citations

Revised central force potentials for water

1978 • 520 citations

Structure of water; A Monte Carlo calculation

1969 • 506 citations

Revised TIPS for simulations of liquid water and aqueous solutions

1982 • 494 citations

Intermolecular potential functions and the properties of water

1982 • 391 citations

Polarization model for water and its ionic dissociation products

1978 • 382 citations

- Introduction to Communication Systems

2018 • 348 citations

Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics

1972 • 345 citations

Estimation of Anharmonic Potential Constants. II. Bent XY2 Molecules

1965 • 321 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

Cooperative effects in simulated water

1979 • 306 citations

Molecular dynamics study of the hydration of Lennard-Jones solutes

1979 • 304 citations

Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

1976 • 292 citations

Molecular dynamics and spectra. I. Diatomic rotation and vibration

1981 • 259 citations

Central-force model for liquid water

1975 • 256 citations

Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree-Fock approximation

1974 • 238 citations

Progress in liquid physics

1978 • 231 citations

Study of a central force model for liquid water by molecular dynamics

1975 • 214 citations

On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics

1979 • 194 citations

Molecular Motions in Liquids

1974 • 188 citations

Nonadditivity of interaction in water trimers

1980 • 186 citations

The lattice energy of ice and the second virial coefficient of water vapour

1951 • 182 citations

Molecular dynamics study of liquid water under high compression

1974 • 175 citations

Tests of effective pair potentials for water: Predicted ice structures

1982 • 174 citations

Monte Carlo studies of liquid water

1974 • 170 citations

Propagation of sound in water. A molecular-dynamics study

1974 • 162 citations

The Equation of State of a Non-ideal Einstein-Bose or Fermi-Dirac Gas

1932 • 160 citations

Monte Carlo calculations in the isothermal-isobaric ensemble. 1. Liquid water

1977 • 158 citations

Molecular dynamics and spectra. II. Diatomic Raman

1981 • 133 citations

Molecular dynamics studies of the structure of water at high temperatures and density

1981 • 120 citations

The water–water pair potential near the hydrogen bonded equilibrium configuration

1980 • 118 citations

Quantum Corrections to the Coexistence Curve of Neon near the Triple Point

1969 • 117 citations

Ab initio calculation of the free energy of liquid water

1978 • 107 citations

On the calculation of specific heats, thermal pressure coefficients and compressibilities in molecular dynamics simulations

1977 • 106 citations

An accurate potential for deformable water molecules

1977 • 106 citations

Study of the structure of molecular complexes. XII. Structure of liquid water obtained by Monte Carlo simulation with the Hartree–Fock potential corrected by inclusion of dispersion forces

1975 • 105 citations

Hydration of inert solutes. A molecular dynamics study

1982 • 102 citations

Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree-Fock water-water potential on Monte Carlo simulations of liquid water

1974 • 97 citations

The hard core quantum gas at high temperatures

1968 • 96 citations

Dynamics and ensemble averages for the polarization models of molecular interactions

1979 • 90 citations

Quantum-Mechanical Equation of State of a Hard-Sphere Gas at High Temperature

1969 • 90 citations

Inclusion of reaction fields in molecular dynamics. Application to liquid water

1978 • 88 citations

The solvation and hydrophobic interaction of non-polar molecules in water in the approximation of interatomic potentials: The Monte Carlo method

1974 • 84 citations

Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water

1979 • 81 citations

The thermodynamics and structure of liquid water

1974 • 76 citations

The Quantum Mechanics of Assemblies of Interacting Particles

1951 • 75 citations

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

1980 • 70 citations

A theoretical study of the structure of liquid water based on quasi-component distribution functions

1977 • 66 citations

Semiclassical Monte Carlo methods

1979 • 65 citations

Quantum-Mechanical Equation of State of a Hard-Sphere Gas at High Temperature. II

1969 • 54 citations

Determination of Liquid Water Structure: Coordination Numbers for Ions and Solvation for Biological Molecules

1976 • 54 citations

Quantum corrections to the properties of a dense fluid with non-analytic intermolecular potential function

1975 • 50 citations

Effective pair interactions in liquids. Water

1970 • 48 citations

Structure and dynamics of the “configuration interaction” model of liquid water

1981 • 46 citations

Quantum corrections and the computer simulation of molecular fluids

1979 • 45 citations

New model of liquid water

1972 • 44 citations

The entropy of liquid water from the random network model

1980 • 41 citations

Intermolecular potentials and the simulation of liquid water

1978 • 41 citations

The enthalpy and heat capacity of liquid water and the ice polymorphs from a random network model

1980 • 40 citations

Ab initio infrared and Raman spectra

1983 • 39 citations

Statistical Theory of Low Frequency Intermolecular Forces

1933 • 36 citations

Cooperative effects in water-biomolecule crystal systems.

1982 • 35 citations

Empirical intermolecular potential energy function of water

1974 • 35 citations

Quantum corrections to the properties of a dense fluid with non-analytic intermolecular potential function

1975 • 33 citations

Molecular dynamics studies of hydrogen-bonded liquids

1978 • 30 citations

Further quasicomponent distribution function analysis of liquid water. Temperature dependence of the results

1982 • 28 citations

Monte Carlo computer simulation of water–amino acid interactions

1982 • 27 citations

Quantum Corrections to the Equation of State for Nonanalytic Potentials

1972 • 27 citations

Quantum corrections to the equation of state of a fluid using hard-sphere basis functions

1978 • 27 citations

A revised empirical potential for conformational, intermolecular, and solvation studies. 5. Development and testing of parameters for amides, amino acids, and peptides

1978 • 19 citations

Quantum corrections to the equilibrium properties of dense fluids: Application to hard-sphere fluids

1977 • 19 citations

Expansion for the Quantum Second Virial Coefficient Using Hard-Sphere Basis Functions

1971 • 18 citations

A revised potential function for the water dimer in the EPEN/2 form

1981 • 17 citations

The effect of ion pairs on water structure

1976 • 17 citations

Minicomputers and Large Scale Computations

1977 • 16 citations

On the quantum corrections to the radial distribution function and to the thermodynamic properties of fluids

1973 • 16 citations

Thermodynamics of liquid and supercritical water to 900.degree.C by a Monte-Carlo method

1980 • 10 citations

Quantum corrections to the equilibrium properties of a dense fluid with square-well plus hard-core potential

1979 • 9 citations

Quantum corrections to the thermodynamic properties of the hard sphere fluid

1978 • 4 citations

Comment on ‘Quantum corrections and the computer simulation of molecular fluids’

1981 • 3 citations

Quantum corrections to the thermodynamic properties of adsorbed fluid phases

1981 • 2 citations

Estimation of the difference between molecular dynamics and monte carlo averages due to the truncation of the potential

1980 • 2 citations