A Critical Assessment of Two-Body and Three-Body Interactions in Water.
about
Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsMolecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy.Fragment-based error estimation in biomolecular modeling.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.Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: an application to water hexamer.Path-integral calculation of the second virial coefficient including intramolecular flexibility effects.On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water.First-principles energetics of water clusters and ice: a many-body analysis.Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.The effects of framework dynamics on the behavior of water adsorbed in the [Zn(l-L)(Cl)] and Co-MOF-74 metal-organic frameworks.Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.Analyzing the errors of DFT approximations for compressed water systems.The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature.Mass density fluctuations in quantum and classical descriptions of liquid water.The many-body expansion combined with neural networks.Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model.Efficient calculation of many-body induced electrostatics in molecular systems.The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics.
P2860
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P2860
A Critical Assessment of Two-Body and Three-Body Interactions in Water.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
A Critical Assessment of Two-Body and Three-Body Interactions in Water.
@en
type
label
A Critical Assessment of Two-Body and Three-Body Interactions in Water.
@en
prefLabel
A Critical Assessment of Two-Body and Three-Body Interactions in Water.
@en
P2093
P356
P1476
A Critical Assessment of Two-Body and Three-Body Interactions in Water.
@en
P2093
Francesco Paesani
Gregory R Medders
Volodymyr Babin
P304
P356
10.1021/CT300913G
P577
2013-01-16T00:00:00Z