From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.
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Generalization of the electronic susceptibility for arbitrary molecular geometries.Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility.Gaussian Multipole Model (GMM)On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties.2D-Raman-THz spectroscopy: a sensitive test of polarizable water models.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.United polarizable multipole water model for molecular mechanics simulationGaussian induced dipole polarization model.Solvent reaction field potential inside an uncharged globular protein: a bridge between implicit and explicit solvent models?Systematic improvement of a classical molecular model of waterA polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.Classical electrostatics for biomolecular simulations.The polarizable point dipoles method with electrostatic damping: implementation on a model system.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Does water belong to the homologous series of hydroxyl compounds H(CH2)nOH?Thermodynamics of supersaturated steam: Molecular simulation results.Perspective: Echoes in 2D-Raman-THz spectroscopy.Simulating water with rigid non-polarizable models: a general perspective.A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsProperties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.Polarization behavior of water in extreme aqueous environments: A molecular dynamics study based on the Gaussian charge polarizable water model.Clusters of classical water models.A systematic development of a polarizable potential of water.Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water.A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction.Thermophysical properties of supercritical water and bond flexibility.Explicit correlation treatment of the potential energy surface of CO2 dimer.Liquid-vapor equilibrium isotopic fractionation of water: how well can classical water models predict it?Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.Molecular dynamics simulations of vapor/liquid coexistence using the nonpolarizable water models.Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory.Transferable model of water with variable molecular size.Sources of the deficiencies in the popular SPC/E and TIP3P models of water.Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics.Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties.What ice can teach us about water interactions: a critical comparison of the performance of different water models.Quantum diffusion in liquid water from ring polymer molecular dynamics.
P2860
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P2860
From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
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2005年學術文章
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name
From dimer to condensed phases ...... sian charge polarizable model.
@en
From dimer to condensed phases ...... sian charge polarizable model.
@nl
type
label
From dimer to condensed phases ...... sian charge polarizable model.
@en
From dimer to condensed phases ...... sian charge polarizable model.
@nl
prefLabel
From dimer to condensed phases ...... sian charge polarizable model.
@en
From dimer to condensed phases ...... sian charge polarizable model.
@nl
P2093
P2860
P50
P356
P1476
From dimer to condensed phases ...... ssian charge polarizable model
@en
P2093
Ariel A Chialvo
Milan Predota
Patrice Paricaud
P2860
P304
P356
10.1063/1.1940033
P407
P577
2005-06-01T00:00:00Z