about
Dynamics of actinyl ions in water: a molecular dynamics simulation study.Synthesis, structural characterization, and molecular modeling of dodecaniobate keggin chain materials.A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules.Experimental and theoretical methods to investigate extraframework species in a layered material of dodecaniobate anions.Influence of water on diffusion in imidazolium-based ionic liquids: a pulsed field gradient NMR study.Making sense of enthalpy of vaporization trends for ionic liquids: new experimental and simulation data show a simple linear relationship and help reconcile previous data.Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approachMolecular simulation of ionic liquids: current status and future opportunities.Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes).Why are some cyano-based ionic liquids better glucose solvents than water?Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation.Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems.Toward Fully in Silico Melting Point Prediction Using Molecular Simulations.Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method.Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide.1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena.Why Is CO2 so soluble in imidazolium-based ionic liquids?Absorption of CO2 in the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): a molecular view by computer simulations.Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride.Rapid shear viscosity calculation by momentum impulse relaxation molecular dynamics.Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids.System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.Amine-functionalized task-specific ionic liquids: a mechanistic explanation for the dramatic increase in viscosity upon complexation with CO2 from molecular simulation.Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid.Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids.Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component move.Molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution.Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface.Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and under Confinement.Cassandra: An open source Monte Carlo package for molecular simulation.Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N].Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids.Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study.Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids.Transport properties of carbon dioxide and methane from molecular dynamics simulations.A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.Materials and processes for carbon capture and sequestration.Liquid phase behavior of ionic liquids with alcohols: experimental studies and modeling.Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations.Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations.
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Edward J. Maginn
@ast
Edward J. Maginn
@en
Edward J. Maginn
@es
Edward J. Maginn
@nl
Edward J. Maginn
@sl
type
label
Edward J. Maginn
@ast
Edward J. Maginn
@en
Edward J. Maginn
@es
Edward J. Maginn
@nl
Edward J. Maginn
@sl
prefLabel
Edward J. Maginn
@ast
Edward J. Maginn
@en
Edward J. Maginn
@es
Edward J. Maginn
@nl
Edward J. Maginn
@sl
P1053
F-7584-2014
P106
P1153
7004113860
P21
P31
P3829
P3835
edward-maginn
P496
0000-0002-6309-1347