Recent advances in molecular simulations of ion solvation at liquid interfaces.
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CHARMM: the biomolecular simulation programBiomolecular electrostatics and solvation: a computational perspectiveDiffusion at the liquid-vapor interface.Ion-specific induced fluctuations and free energetics of aqueous protein hydrophobic interfaces: toward connecting to specific-ion behaviors at aqueous liquid-vapor interfaces.Interfacial reactions of ozone with surfactant protein B in a model lung surfactant system.Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface.Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations.Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?Surface evolution of manganese chloride aqueous droplets resulting in self-suppressed evaporation.Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor InterfaceTheory and computer simulation of solute effects on the surface tension of liquids.On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors.Aqueous solutions: state of the art in ab initio molecular dynamics.Effects of monovalent anions of the hofmeister series on DPPC lipid bilayers Part I: swelling and in-plane equations of state.Solvation structure of the halides from x-ray absorption spectroscopy.The fast multipole method and point dipole moment polarizable force fields.Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water.Diffusion behavior in a liquid-liquid interfacial crystallization by molecular dynamics simulations.Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.Interfacial behavior of simple inorganic salts at the air-water interface investigated with a polarizable model with electrostatic damping.Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.Kirkwood-Buff derived force field for alkali chlorides in simple point charge water.Specific cation effects at aqueous solution-vapor interfaces: Surfactant-like behavior of Li(+) revealed by experiments and simulations.The effect of cations on NO2 production from the photolysis of aqueous thin water films of nitrate salts.A comparison of sodium and hydrogen halides at the air-water interface.The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation.Molecular modeling of ions at interfaces: exploring similarities to hydrophobic solvation through the lens of induced aqueous interfacial fluctuations.Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations.Computational studies of aqueous interfaces of RbBr salt solutions.A new polarizable force field for alkali and halide ions.Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces.Ion-size effect at the surface of a silica hydrosol.The behavior of hydroxide and hydronium ions at the hexadecane-water interface studied with second harmonic generation and zeta potential measurements.Ion specific effects on phase transitions in protein solutions.Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules.A transferable ab initio based force field for aqueous ions.Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.
P2860
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P2860
Recent advances in molecular simulations of ion solvation at liquid interfaces.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh
2006年學術文章
@zh-hant
name
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@ast
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@en
type
label
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@ast
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@en
prefLabel
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@ast
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@en
P356
P1433
P1476
Recent advances in molecular simulations of ion solvation at liquid interfaces.
@en
P2093
Liem X Dang
Tsun-Mei Chang
P304
P356
10.1021/CR0403640
P577
2006-04-01T00:00:00Z