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Lista de obras de Edward J. Maginn

1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena.

artículo científico publicado en 2010

A Force Field for 3,3,3-Fluoro-1-propenes, Including HFO-1234yf ⬇️

artículo científico publicado el 12 de agosto de 2010

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

artículo científico publicado en 2012

A comparison of methods for melting point calculation using molecular dynamics simulations

article

A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation

artículo científico publicado en 2012

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules.

artículo científico publicado en 2011

A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols

artículo científico publicado en 2010

A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution

artículo científico publicado en 2018

A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide

artículo científico publicado en 2011

Absorption of CO2 in the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): a molecular view by computer simulations.

artículo científico publicado en 2009

Amine-functionalized task-specific ionic liquids: a mechanistic explanation for the dramatic increase in viscosity upon complexation with CO2 from molecular simulation

artículo científico publicado en 2008

Amphiphilic interactions of ionic liquids with lipid biomembranes: a molecular simulation study.

artículo científico publicado en 2014

An MD Study of the Applicability of the Walden Rule and the Nernst-Einstein Model for Ionic Liquids

artículo científico publicado en 2012

An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations

artículo científico publicado en 2012

Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids

artículo científico publicado en 2016

Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene

artículo científico publicado en 2006

Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N].

artículo científico publicado en 2008

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

artículo científico publicado en 2020

Calculating the Enthalpy of Vaporization for Ionic Liquid Clusters

artículo científico publicado en 2007

Cassandra: An open source Monte Carlo package for molecular simulation.

artículo científico publicado en 2017

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B

artículo científico publicado en 2020

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

artículo científico publicado en 2012

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

artículo científico publicado en 2020

Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride

artículo científico publicado en 2007

Continuous Fractional Component Monte Carlo:  An Adaptive Biasing Method for Open System Atomistic Simulations

artículo científico publicado en 2007

Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquidsvia Monte Carlo simulations ⬇️

artículo científico publicado el 1 de enero de 2012

Deep Eutectic Solvents: A New Class of Versatile Liquids

scientific article published on 01 December 2020

Deep Eutectic Solvents: A Review of Fundamentals and Applications

artículo científico publicado en 2020

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water

article

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes).

artículo científico publicado en 2017

Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study

artículo científico publicado en 2015

Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface.

artículo científico publicado en 2017

Dynamics of actinyl ions in water: a molecular dynamics simulation study

artículo científico publicado en 2014

Editorial: Ionic Liquids: The Fundamentals and Forces Driving Their Rise

artículo científico publicado en 2012

Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids

artículo científico publicado en 2020

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study

article

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

artículo científico publicado en 2007

Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation.

artículo científico publicado en 2011

Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field

artículo científico publicado en 2018

Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems.

artículo científico publicado en 2015

Experimental and theoretical methods to investigate extraframework species in a layered material of dodecaniobate anions.

artículo científico publicado en 2007

Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects ⬇️

artículo científico publicado el 24 de agosto de 2012

Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study

scientific article published on 01 July 2020

Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component move

artículo científico publicado en 2008

Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study.

artículo científico publicado en 2017

Influence of water on diffusion in imidazolium-based ionic liquids: a pulsed field gradient NMR study

artículo científico publicado en 2009

Isomolar semigrand ensemble molecular dynamics: development and application to liquid-liquid equilibria

artículo científico publicado en 2005

Isomolar-semigrand ensemble molecular dynamics: application to vapor-liquid equilibrium of the mixture methane/ethane

artículo científico publicado en 2006

Knudsen diffusivity of a hard sphere in a rough slit pore

artículo científico publicado en 2003

Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics

artículo científico publicado en 2010

Liquid Structure of CO2-Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics

artículo científico publicado en 2016

Liquid phase behavior of ionic liquids with alcohols: experimental studies and modeling

artículo científico publicado en 2006

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

artículo científico publicado en 2013

Materials and processes for carbon capture and sequestration

artículo científico publicado en 2010

Measurement of SO2Solubility in Ionic Liquids

artículo científico publicado en 2006

Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model

artículo científico publicado en 2020

MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software

artículo científico publicado en 2021

Molecular Dynamics Simulations of 1-Ethyl-3-methylimidazolium Bis[(trifluoromethyl)sulfonyl]imide Clusters and Nanodrops

scientific article published on 06 January 2015

Molecular Dynamics Simulations of CO2at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing

article

Molecular Mechanism of Ionic-Liquid-Induced Membrane Disruption: Morphological Changes to Bilayers, Multilayers, and Vesicles

artículo científico publicado en 2016

Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids

artículo científico publicado en 2015

Molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution

artículo científico publicado en 2015

Molecular dynamics simulations of carbon dioxide and water at an ionic liquid interface

artículo científico publicado en 2011

Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

artículo científico publicado en 2014

Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>

artículo científico publicado en 2022

Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach

artículo científico publicado en 2016

Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids

artículo científico publicado en 2006

Molecular simulation of ionic liquids: current status and future opportunities.

artículo científico publicado en 2009

Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids

artículo científico publicado en 2006

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

artículo científico publicado en 2015

Monte Carlo simulations of gas solubility in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate

artículo científico publicado en 2005

Nanoscale design to enable the revolution in renewable energy

article by Jason B Baxter et al published 2009 in Energy and Environmental Science

Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

artículo científico publicado en 2021

Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor

artículo científico publicado en 2007

Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins : A coarse-grained Brownian dynamics simulation study

scientific article published on 25 April 2019

PyLAT: Python LAMMPS Analysis Tools

scientific article published on 15 March 2019

Rapid shear viscosity calculation by momentum impulse relaxation molecular dynamics

artículo científico publicado en 2005

Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems

artículo científico publicado en 2011

Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and under Confinement.

artículo científico publicado en 2017

Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide

artículo científico publicado en 2018

Refined method for predicting electrochemical windows of ionic liquids and experimental validation studies

artículo científico publicado en 2014

Relationship between Diffusion and Chemical Exchange in Mixtures of Carbon Dioxide and an Amine-Functionalized Ionic Liquid by High Field NMR and Kinetic Monte Carlo Simulations

artículo científico publicado en 2014

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method.

artículo científico publicado en 2015

Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids

artículo científico publicado en 2018

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation

scientific article published on 27 July 2011

Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid-Lithium Salt Electrolytes

artículo científico publicado en 2019

Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride/Choline Chloride

article

State of hydrophobic and hydrophilic ionic liquids in aqueous solutions: are the ions fully dissociated?

artículo científico publicado en 2013

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations

article

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

scientific article published on 26 August 2020

Synthesis, structural characterization, and molecular modeling of dodecaniobate keggin chain materials.

artículo científico publicado en 2005

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

artículo científico publicado en 2016

Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids.

artículo científico publicado en 2018

The Electrolyte Genome project: A big data approach in battery materials discovery

article by Xiaohui Qu et al published June 2015 in Computational Materials Science

The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

article

The role of cations in uranyl nanocluster association: a molecular dynamics study

scientific article published on 01 January 2020

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations

artículo científico publicado en 2013

Toward a robust and general molecular simulation method for computing solid-liquid coexistence

artículo científico publicado en 2005

Transport properties of carbon dioxide and methane from molecular dynamics simulations.

artículo científico publicado en 2014

Why Is CO2 so soluble in imidazolium-based ionic liquids?

artículo científico publicado en 2004

Why are some cyano-based ionic liquids better glucose solvents than water?

artículo científico publicado en 2016

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