about
Large vortex-like structure of dipole field in computer models of liquid water and dipole-bridge between biomolecules.Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulationsThe putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.Simulating water with rigid non-polarizable models: a general perspective.First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.The role of solvent structure in the absorption spectrum of solvated electrons: mixed quantum/classical simulations in tetrahydrofuran.Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).Molecular dynamics study of orientational cooperativity in water."Swarm relaxation": Equilibrating a large ensemble of computer simulations⋆.Model for single-particle dynamics in supercooled water.The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: analysis of the accuracy and application to liquid systems.From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.Model for the rotational contribution to quasielastic neutron scattering spectra from supercooled water.Theory of the generalized dynamic structure factor of polyatomic molecular fluids measured by inelastic x-ray scattering.A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy)3]2+ in aqueous solution.Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system.A joint theoretical/experimental study of the structure, dynamics, and Li+ transport in bis([tri]fluoro[methane]sulfonyl)imide [T]FSI-based ionic liquidsLiquid-Liquid Phase Transition: Evidence from SimulationsComputer simulation of polar liquids the influence of molecular shape
P2860
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P2860
description
im Februar 1982 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 1982
@uk
name
Reaction field simulation of water
@en
Reaction field simulation of water
@nl
type
label
Reaction field simulation of water
@en
Reaction field simulation of water
@nl
prefLabel
Reaction field simulation of water
@en
Reaction field simulation of water
@nl
P2860
P1433
P1476
Reaction field simulation of water
@en
P2093
O. Steinhauser
P2860
P304
P356
10.1080/00268978200100281
P577
1982-02-10T00:00:00Z