Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.
about
Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.A delocalized proton-binding site within a membrane proteinBenchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelInsights into the mechanism of proton transport in cytochrome c oxidaseMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsGlu-286 rotation and water wire reorientation are unlikely the gating elements for proton pumping in cytochrome C oxidase.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Quantum mechanical force field for water with explicit electronic polarization.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Density functional tight binding: values of semi-empirical methods in an ab initio era.A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.Water clusters adsorbed on polycyclic aromatic hydrocarbons: energetics and conformational dynamics.An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure.Time-dependent density-functional tight-binding method with the third-order expansion of electron density.An analysis of hydrated proton diffusion in ab initio molecular dynamics.Explicit proton transfer in classical molecular dynamics simulations
P2860
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P2860
Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.
description
2011 nî lūn-bûn
@nan
2011 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Application of the SCC-DFTB me ...... water clusters and bulk water.
@ast
Application of the SCC-DFTB me ...... water clusters and bulk water.
@en
type
label
Application of the SCC-DFTB me ...... water clusters and bulk water.
@ast
Application of the SCC-DFTB me ...... water clusters and bulk water.
@en
prefLabel
Application of the SCC-DFTB me ...... water clusters and bulk water.
@ast
Application of the SCC-DFTB me ...... water clusters and bulk water.
@en
P2093
P2860
P356
P1476
Application of the SCC-DFTB me ...... water clusters and bulk water.
@en
P2093
Marcus Elstner
Puja Goyal
P2860
P304
P356
10.1021/JP202259C
P407
P577
2011-04-28T00:00:00Z