Thermodynamic and structural properties of methanol-water solutions using nonadditive interaction models.
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Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration modelsIncorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsA comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.Interfacial structure, thermodynamics, and electrostatics of aqueous methanol solutions via molecular dynamics simulations using charge equilibration models.Phase-transfer energetics of small-molecule alcohols across the water-hexane interface: molecular dynamics simulations using charge equilibration models.The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.Structure and dynamics of methanol in water: a quantum mechanical charge field molecular dynamics study.Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation.Activity coefficients from molecular simulations using the OPAS method.ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.On the hydrogen bond networks in the water-methanol mixtures: topology, percolation and small-world.Modeling simple amphiphilic solutes in a Jagla solvent.
P2860
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P2860
Thermodynamic and structural properties of methanol-water solutions using nonadditive interaction models.
description
2008 nî lūn-bûn
@nan
2008 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Thermodynamic and structural p ...... onadditive interaction models.
@ast
Thermodynamic and structural p ...... onadditive interaction models.
@en
Thermodynamic and structural p ...... onadditive interaction models.
@nl
type
label
Thermodynamic and structural p ...... onadditive interaction models.
@ast
Thermodynamic and structural p ...... onadditive interaction models.
@en
Thermodynamic and structural p ...... onadditive interaction models.
@nl
prefLabel
Thermodynamic and structural p ...... onadditive interaction models.
@ast
Thermodynamic and structural p ...... onadditive interaction models.
@en
Thermodynamic and structural p ...... onadditive interaction models.
@nl
P2093
P2860
P356
P1476
Thermodynamic and structural p ...... onadditive interaction models.
@en
P2093
G Lee Warren
Sandeep Patel
Yang Zhong
P2860
P304
P356
10.1002/JCC.20877
P577
2008-05-01T00:00:00Z