Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.
about
Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsApplication of the SCC-DFTB method to neutral and protonated water clusters and bulk water.Density-functional expansion methods: generalization of the auxiliary basis.Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodA variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Liquid water simulations with the density fragment interaction approach.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Quantum mechanical force fields for condensed phase molecular simulations.Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based MethodModeling and simulation of electronic structure, material interface and random doping in nano electronic devices.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsProton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.On the applicability of fragmentation methods to conjugated pi systems within density functional framework.QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.The stability of the acetic acid dimer in microhydrated environments and in aqueous solution
P2860
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P2860
Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Simulating water with the self ...... clusters to the liquid state.
@en
type
label
Simulating water with the self ...... clusters to the liquid state.
@en
prefLabel
Simulating water with the self ...... clusters to the liquid state.
@en
P2093
P2860
P356
P1476
Simulating water with the self ...... clusters to the liquid state.
@en
P2093
Jan Hermans
Marcus Elstner
Weitao Yang
P2860
P304
P356
10.1021/JP070308D
P407
P577
2007-05-03T00:00:00Z