Development of an empirical force field for silica. Application to the quartz-water interface
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Scaling behaviour for the water transport in nanoconfined geometriesHow Properties of Solid Surfaces Modulate the Nucleation of Gas HydrateWater-silica force field for simulating nanodevicesWater Confined in Cylindrical Pores: A Molecular Dynamics StudyRecent Developments and Applications of the CHARMM force fieldsDevelopment of a tuned interfacial force field parameter set for the simulation of protein adsorption to silica glassDirect and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data.Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations.Grand challenges in quantum-classical modeling of molecule-surface interactions.Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.Modeling and simulation of protein-surface interactions: achievements and challenges.A potential with low point charges for pure siliceous zeolites.Proton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica.Efficient conformational sampling of peptides adsorbed onto inorganic surfaces: insights from a quartz binding peptide.Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces.Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study.First-principles molecular dynamics simulations of NH4(+) and CH3COO(-) adsorption at the aqueous quartz interface.Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. II. Uncertain potential parameters.A time correlation function theory describing static field enhanced third order optical effects at interfaces.Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore.Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework.Local thermal transport of liquid alkanes in the vicinity of α-quartz solid surfaces and thermal resistance over the interfaces: A molecular dynamics study.Surface acidity of quartz: understanding the crystallographic control.
P2860
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P2860
Development of an empirical force field for silica. Application to the quartz-water interface
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2006 nî lūn-bûn
@nan
2006 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2006年の論文
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2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Development of an empirical fo ...... to the quartz-water interface
@ast
Development of an empirical fo ...... to the quartz-water interface
@en
Development of an empirical fo ...... to the quartz-water interface
@en-gb
Development of an empirical fo ...... to the quartz-water interface
@nl
type
label
Development of an empirical fo ...... to the quartz-water interface
@ast
Development of an empirical fo ...... to the quartz-water interface
@en
Development of an empirical fo ...... to the quartz-water interface
@en-gb
Development of an empirical fo ...... to the quartz-water interface
@nl
prefLabel
Development of an empirical fo ...... to the quartz-water interface
@ast
Development of an empirical fo ...... to the quartz-water interface
@en
Development of an empirical fo ...... to the quartz-water interface
@en-gb
Development of an empirical fo ...... to the quartz-water interface
@nl
P2093
P2860
P356
P1476
Development of an empirical fo ...... to the quartz-water interface
@en
P2093
Alexander D Mackerell
Mouhsine Tazi
Pedro E M Lopes
Vladimir Murashov
P2860
P2880
P304
P356
10.1021/JP055341J
P407
P577
2006-02-16T00:00:00Z