Competing quantum effects in the dynamics of a flexible water model.
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The structural origin of anomalous properties of liquid waterHow van der Waals interactions determine the unique properties of waterIdentifying and characterising the different structural length scales in liquids and glasses: an experimental approach.Strong isotope effects on melting dynamics and ice crystallisation processes in cryo vitrification solutions.Molecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Natural polarizability and flexibility via explicit valency: the case of water.Unraveling quantum mechanical effects in water using isotopic fractionation.Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data.Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk waterInverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.Nuclear quantum effects and hydrogen bond fluctuations in water.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Aqueous solutions: state of the art in ab initio molecular dynamics.A surprisingly simple correlation between the classical and quantum structural networks in liquid water.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Role of quantum fluctuations in structural dynamics of liquids of light molecules.Quantum effects in dynamics of water and other liquids of light molecules.Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field.Simulating water with rigid non-polarizable models: a general perspective.Efficient stochastic thermostatting of path integral molecular dynamics.Molecular hydrogen solvated in water--A computational study.Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values.How Water's Properties Are Encoded in Its Molecular Structure and Energies.Effect of quantum nuclear motion on hydrogen bonding.Shock-induced melting of (100)-oriented nitromethane: Energy partitioning and vibrational mode heating.A systematic development of a polarizable potential of water.Topological characterization of crystalline ice structures from coordination sequences.Hyperfine coupling of the hydrogen atom in high temperature water.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.Quantum fluctuations and isotope effects in ab initio descriptions of water.The phase diagram of ice Ih, II, and III: a quasi-harmonic study.Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: an application to water hexamer.The phase diagram of ice: a quasi-harmonic study based on a flexible water model.On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water.A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.A quantum molecular dynamics study of aqueous solvation dynamics.
P2860
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P2860
Competing quantum effects in the dynamics of a flexible water model.
description
2009 nî lūn-bûn
@nan
2009 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Competing quantum effects in the dynamics of a flexible water model.
@ast
Competing quantum effects in the dynamics of a flexible water model.
@en
type
label
Competing quantum effects in the dynamics of a flexible water model.
@ast
Competing quantum effects in the dynamics of a flexible water model.
@en
prefLabel
Competing quantum effects in the dynamics of a flexible water model.
@ast
Competing quantum effects in the dynamics of a flexible water model.
@en
P50
P356
P1476
Competing quantum effects in the dynamics of a flexible water model.
@en
P304
P356
10.1063/1.3167790
P407
P577
2009-07-01T00:00:00Z