The role of molecular modeling in confined systems: impact and prospects.
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In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.Relation between pore size and the compressibility of a confined fluid.Molecular transport in nanopores: a theoretical perspective.Phase transitions in disordered mesoporous solidsInfluence of confinement on thermodiffusion.Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study.Pressure enhancement in carbon nanopores: a major confinement effect.An EQT-based cDFT approach for thermodynamic properties of confined fluid mixtures.Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand.Change in optoelectronic properties of ExBox+4 on functionalization and guest encapsulation.Diffusion in quasi-one-dimensional channels: A small system n, p, T, transition state theory for hopping times.Two-photon absorption of the spatially confined LiH molecule.Measuring the surface diffusivity of argon in nanoporous carbon.A transition state theory for calculating hopping times and diffusion in highly confined fluids.Effect of crowding and confinement on first-passage times: A model study.An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture.In silico screening of metal-organic frameworks in separation applications.Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores.Effect of confinement in nano-porous materials on the solubility of a supercritical gasAn atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experiments
P2860
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P2860
The role of molecular modeling in confined systems: impact and prospects.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
The role of molecular modeling in confined systems: impact and prospects.
@en
The role of molecular modeling in confined systems: impact and prospects.
@nl
type
label
The role of molecular modeling in confined systems: impact and prospects.
@en
The role of molecular modeling in confined systems: impact and prospects.
@nl
prefLabel
The role of molecular modeling in confined systems: impact and prospects.
@en
The role of molecular modeling in confined systems: impact and prospects.
@nl
P2093
P2860
P356
P1476
The role of molecular modeling in confined systems: impact and prospects.
@en
P2093
Jeremy C Palmer
Joshua D Moore
Keith E Gubbins
Ying-Chun Liu
P2860
P356
10.1039/C0CP01475C
P407
P577
2010-11-29T00:00:00Z