Edward J. Maginn

Q: What Schools Are Affiliated With Edward J. Maginn

Edward J. Maginn is affiliated with the following schools: Technical University of Braunschweig, University of Delaware, University of Patras, University of Notre Dame, Beijing University of Chemical Technology

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Edward J. Maginn

Chemistry

#3193

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#4188

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Cheminformatics

World Rank

Historical Rank

Chemical Engineering

#352

World Rank

#366

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chemistry Degrees

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Chemistry

Edward J. Maginn's Degrees

PhD Chemical Engineering University of Delaware
Masters Chemical Engineering University of Delaware
Bachelors Chemical Engineering University of Delaware

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Edward J. Maginn's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Ionic liquids: Innovative fluids for chemical processing (2001) (1211)
Why Is CO2 so soluble in imidazolium-based ionic liquids? (2004) (1164)
Anion effects on gas solubility in ionic liquids. (2005) (831)
Deep Eutectic Solvents: A Review of Fundamentals and Applications. (2020) (634)
Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate (2002) (547)
Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure–property relationship modeling (2006) (495)
Molecular simulation of ionic liquids: current status and future opportunities (2009) (358)
Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture (2010) (352)
Amine-functionalized task-specific ionic liquids: a mechanistic explanation for the dramatic increase in viscosity upon complexation with CO2 from molecular simulation. (2008) (348)
Nanoscale design to enable the revolution in renewable energy (2009) (338)
Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols (2004) (318)
Measurement of SO2 solubility in ionic liquids. (2006) (290)
Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations (1993) (248)
High temperature separation of carbon dioxide/hydrogen mixtures using facilitated supported ionic liquid membranes ! (2008) (200)
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method. (2015) (199)
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. (2007) (198)
Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations (2002) (189)
Atomistic simulation of the thermodynamic and transport properties of ionic liquids. (2007) (186)
Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study. (2015) (176)
Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study (2012) (169)
Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations. (2007) (168)
Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. (2006) (168)
A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide. (2011) (164)
Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]. (2008) (163)
A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids. (2012) (161)
A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials (2001) (152)
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. (2013) (144)
The Electrolyte Genome project: A big data approach in battery materials discovery (2015) (135)
Predicting melting points of quaternary ammonium ionic liquids (2003) (133)
Monte Carlo simulations of gas solubility in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate. (2005) (129)
A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models (1999) (125)
Liquid phase behavior of imidazolium-based ionic liquids with alcohols : effect of hydrogen bonding and non-polar interactions (2005) (124)
A comparison of methods for melting point calculation using molecular dynamics simulations. (2012) (121)
Synthesis, structural characterization, and molecular modeling of dodecaniobate keggin chain materials. (2005) (119)
Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids. (2006) (118)
Heavy Metal Remediation Using Functionalized Mesoporous Silicas with Controlled Macrostructure (2001) (116)
Absorption of CO2 in the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): a molecular view by computer simulations. (2009) (114)
Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0] (2019) (110)
1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena. (2010) (106)
Liquid phase behavior of ionic liquids with alcohols: experimental studies and modeling. (2006) (105)
Molecular Simulations of Knudsen Wall-slip: Effect of Wall Morphology (2003) (105)
A Computational and Experimental Study of the Heat Transfer Properties of Nine Different Ionic Liquids (2014) (102)
Influence of water on diffusion in imidazolium-based ionic liquids: a pulsed field gradient NMR study. (2009) (100)
Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool (2010) (99)
Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water (2008) (97)
Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move (2008) (96)
Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulation Approach (1996) (96)
Molecular dynamics simulations of CO2 at an ionic liquid interface: adsorption, ordering, and interfacial crossing. (2010) (96)
Calculating the enthalpy of vaporization for ionic liquid clusters. (2007) (95)
Adsorption Studies of Methane, Ethane, and Argon in the Zeolite Mordenite: Molecular Simulations and Experiments (2000) (95)
State of hydrophobic and hydrophilic ionic liquids in aqueous solutions: are the ions fully dissociated? (2013) (94)
Toward a robust and general molecular simulation method for computing solid-liquid coexistence. (2005) (93)
What to Do with CO2 (2010) (93)
Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite As Predicted by Configurational-Bias Monte Carlo Integration (1995) (92)
Cassandra: An open source Monte Carlo package for molecular simulation (2017) (92)
Feasibility of using ionic liquids for carbon dioxide capture (2004) (90)
The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations. (2012) (90)
Photoelectron spectrum of isolated ion-pairs in ionic liquid vapor. (2007) (88)
Amphiphilic interactions of ionic liquids with lipid biomembranes: a molecular simulation study. (2014) (85)
Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach (2016) (85)
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers. (2016) (84)
Transport properties of carbon dioxide and methane from molecular dynamics simulations. (2014) (81)
A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules. (2011) (80)
Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects (1997) (80)
From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool (2009) (79)
Molecular simulation and regular solution theory modeling of pure and mixed gas absorption in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]). (2008) (78)
Predicting Infinite-Dilution Activity Coefficients of Organic Solutes in Ionic Liquids (2004) (75)
Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations (2014) (74)
Knudsen diffusivity of a hard sphere in a rough slit pore. (2003) (73)
Molecular simulation of ammonia absorption in the ionic liquid 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N]) (2009) (72)
Vapor–Liquid Coexistence and Critical Behavior of Ionic Liquids via Molecular Simulations (2011) (71)
A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols. (2010) (70)
A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf. (2010) (69)
Impact of Molecular Architecture on the High-Pressure Rheology of Hydrocarbon Fluids (2000) (69)
Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride. (2007) (68)
Molecular dynamics simulations of carbon dioxide and water at an ionic liquid interface. (2011) (68)
Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts (2010) (66)
A Monte Carlo simulation study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate: liquid structure, volumetric properties and infinite dilution solution thermodynamics of CO2 (2004) (65)
Molecular Simulation of Poly-α-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties (1999) (63)
Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: a molecular dynamics study. (2013) (62)
Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics. (2010) (60)
Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene. (2006) (59)
Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation (2007) (59)
Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents (2005) (57)
COSMO‐RS Calculations of Partition Coefficients: Different Tools for Conformation Search (2009) (55)
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline. (2020) (54)
Physicochemical Properties of Ionic Liquids (2003) (54)
Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids. (2018) (53)
Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation (2000) (53)
Molecular Mechanism of Ionic-Liquid-Induced Membrane Disruption: Morphological Changes to Bilayers, Multilayers, and Vesicles. (2016) (53)
Effect of the Surface Energy Barrier on Sorbate Diffusion in AlPO4-5 (2001) (52)
Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide (2011) (52)
Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids. (2014) (51)
Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations. (2012) (50)
Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations (2007) (50)
Ion-Exchange Behavior of One-Dimensional Linked Dodecaniobate Keggin Ion Materials (2008) (48)
Molecular Modeling of the Vapor−Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf) (2010) (47)
Pure and binary component sorption equilibria of light hydrocarbons in the zeolite silicalite from grand canonical Monte Carlo simulations (1999) (46)
The solubility of gases in ionic liquids (2017) (45)
Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids. (2015) (45)
Development and application of effective pairwise potentials for UO2(n+), NpO2(n+), PuO2(n+), and AmO2(n+) (n = 1, 2) ions with water. (2013) (43)
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. (2012) (42)
Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid-Lithium Salt Electrolytes. (2018) (41)
Rheology, dynamics, and structure of hydrocarbon blends: a molecular dynamics study of n-hexane/n-hexadecane mixtures (1999) (41)
Refined method for predicting electrochemical windows of ionic liquids and experimental validation studies. (2014) (40)
Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation. (2011) (39)
Gas Solubilities in 1-n-Butyl-3-methylimidazolium Hexafluorophosphate (2002) (39)
PyLAT: Python LAMMPS Analysis Tools (2019) (38)
Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems. (2011) (38)
Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects. (2012) (38)
Experimental and theoretical methods to investigate extraframework species in a layered material of dodecaniobate anions. (2007) (38)
Structure and dynamics of uranyl(VI) and plutonyl(VI) cations in ionic liquid/water mixtures via molecular dynamics simulations. (2013) (36)
Materials and processes for carbon capture and sequestration. (2010) (35)
Thermodynamic Properties of Supercritical Mixtures of Carbon Dioxide and Methane: A Molecular Simulation Study (2014) (34)
Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen (2017) (33)
Molecular Simulation Study of the Solubility, Diffusivity and Permselectivity of Pure and Binary Mixtures of CO2 and CH4 in the Ionic Liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (2015) (31)
Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation. (2011) (31)
Dynamics of actinyl ions in water: a molecular dynamics simulation study. (2014) (31)
An MD study of the applicability of the Walden rule and the Nernst-Einstein model for ionic liquids. (2012) (31)
Signatures of Ion Pairing and Aggregation in the Vibrational Spectroscopy of Super-Concentrated Aqueous Lithium Bistriflimide Solutions (2020) (30)
Molecular dynamics simulations of 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide clusters and nanodrops. (2015) (30)
Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach (2013) (30)
Speciation, conductivities, diffusivities, and electrochemical reduction as a function of water content in mixtures of hydrated chromium chloride/choline chloride. (2015) (30)
Water solubility and dynamics of CO2 capture ionic liquids having aprotic heterocyclic anions (2014) (30)
Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties (2021) (29)
Monte Carlo simulations of water solubility in ionic liquids: A force field assessment (2016) (28)
Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids (2009) (28)
A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes. (2018) (27)
An Atomistic Simulation Study of the Role of Asperities and Indentations on Heterogeneous Bubble Nucleation (2008) (27)
Functionalized Phosphonium Cations Enable Zn Metal Reversibility in Aqueous Electrolytes. (2021) (27)
Phase Equilibria, Diffusivities, and Equation of State Modeling of HFC-32 and HFC-125 in Imidazolium-Based Ionic Liquids for the Separation of R-410A (2020) (26)
Density, local composition and diffusivity of aqueous choline chloride solutions: a molecular dynamics study (2004) (26)
Molecular Design of High CO2 Reactivity and Low Viscosity Ionic Liquids for CO2 Separative Facilitated Transport Membranes (2016) (25)
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies. (2021) (25)
Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: applications (2002) (24)
Molecular dynamics investigation of biomimetic ionic liquids (2010) (23)
Phase Equilibria of Gases and Liquids with 1-n-butyl-3-Methylimidazolium Tetrafluoroborate (2003) (23)
An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and "in silico" calculations. (2012) (21)
Computational Design of New Magnesium Electrolytes with Improved Properties (2017) (20)
Predicting the Solubility of the Sparingly Soluble Solids 1,2,4,5-Tetramethylbenzene, Phenanthrene, and Fluorene in Various Organic Solvents by Molecular Simulation (2011) (19)
Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field (2010) (19)
Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents (2018) (19)
Pressure–enthalpy driven molecular dynamics for thermodynamic property calculation: I. Methodology (2002) (18)
Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids. (2018) (18)
A Monte Carlo Simulation Study To Predict the Solubility of Carbon Dioxide, Hydrogen, and Their Mixture in the Ionic Liquids 1-Alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N–], n = 4, 6) (2015) (18)
A Nitroxide Containing Organic Molecule in a Deep Eutectic Solvent for Flow Battery Applications (2021) (16)
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. (2012) (16)
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents (2022) (16)
Anion Enhancement at the Liquid–Vacuum Interface of an Ionic Liquid Mixture (2018) (16)
Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B. (2020) (16)
Solvation Dynamics of Wet Ethaline: Water is the Magic Component. (2021) (16)
Isomolar semigrand ensemble molecular dynamics: development and application to liquid-liquid equilibria. (2005) (16)
Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides. (2020) (15)
How mixing tetraglyme with the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide changes volumetric and transport properties: An experimental and computational study (2017) (15)
Water or Anion? Uncovering the Zn2+ Solvation Environment in Mixed Zn(TFSI)2 and LiTFSI Water-in-Salt Electrolytes (2021) (15)
Rapid shear viscosity calculation by momentum impulse relaxation molecular dynamics. (2005) (15)
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes) (2017) (15)
Benchmark Values: Thermochemistry of the Ionic Liquid (C4Py)(Cl) (2012) (14)
Ionic liquids: the fundamentals and forces driving their rise. (2012) (14)
Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and under Confinement. (2017) (14)
Toward Fully in Silico Melting Point Prediction Using Molecular Simulations. (2013) (14)
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields (2021) (14)
Impact of confinement on zeolite cracking selectivity via Monte Carlo integration (2000) (14)
Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids. (2016) (13)
A molecular dynamics study of macromolecules in good solvents: Comparison with dielectric spectroscopy experiments (1998) (13)
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. (2015) (12)
Molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution. (2015) (12)
Efficient Estimation of the Equilibrium Solution-Phase Fugacity of Soluble Nonelectrolyte Solids in Binary Solvents by Molecular Simulation (2013) (12)
Molecular Dynamics Simulations of Polar Polymer Brushes (1998) (12)
Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems. (2015) (12)
Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids. (2020) (12)
Atomistic Simulation of Ionic Liquids (2009) (12)
Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide. (2018) (11)
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations. (2021) (11)
Chapter 3. Physicochemical Properties (2008) (10)
Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids (2018) (10)
Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface. (2017) (10)
Erratum: “A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols” [J. Chem. Phys. 133, 124504 (2010)] (2012) (10)
Gas Solubilities in Ionic Liquids (2003) (10)
Why are some cyano-based ionic liquids better glucose solvents than water? (2016) (10)
Assessing the reliability of computing ion pair lifetimes and self-diffusivity to predict experimental viscosity trends of ionic liquids (2017) (9)
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. (2014) (9)
Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model. (2020) (9)
Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range (2022) (9)
Isomolar-semigrand ensemble molecular dynamics: application to vapor-liquid equilibrium of the mixture methane/ethane. (2006) (9)
A molecular dynamics investigation of actinyl-ligand speciation in aqueous solution. (2018) (8)
The SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2-KCl Mixtures in the Condensed Phase. (2020) (8)
Molecular dynamics simulations of dielectric relaxation of concentrated polymer solutions (1999) (8)
Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study. (2017) (8)
Deep Eutectic Solvents: A New Class of Versatile Liquids. (2020) (8)
Phase Equilibria and Diffusivities of HFC-32 and HFC-125 in Ionic Liquids for the Separation of R-410A (2021) (7)
Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation (2020) (7)
Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective. (2020) (7)
Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework (2021) (7)
Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte (2018) (7)
Ionic Liquids: Breakthrough Absorption Technology for Post-Combustion CO{sub 2} Capture (2012) (7)
Dielectric Relaxation of Dipole-Inverted Polar Polymers As Studied by Computer Simulations (1999) (6)
Liquid Structure of CO2-Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics. (2016) (6)
Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model (2017) (6)
Molecular Simulation of Ionic Liquids: Where We Are and the Path Forward (2014) (6)
Functionalized Phosphonium Cations Enable Zinc Metal Reversibility in Aqueous Electrolytes (2021) (6)
Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field. (2018) (6)
MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software (2021) (5)
Molecular Structure of Various Ionic Liquids from Gas Phase Ab Initio Calculations (2003) (5)
A Molecular Modeling Investigation of Cation and Water Siting in Crystalline Silicotitanates (2004) (5)
Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study. (2020) (5)
Concentration and Size Dependence of Dielectric Strength and Dielectric Relaxation of Polymers in Solutions of a ϑ Solvent via Molecular Dynamics Simulations (1999) (5)
Sigma profiles in deep learning: towards a universal molecular descriptor. (2022) (4)
Exchange-Mediated Transport in Battery Electrolytes: Ultrafast or Ultraslow? (2022) (4)
Transferable Force Field for Water Adsorption in Cation-Exchanged Titanosilicates (2007) (4)
From Networked to Isolated: Observing Water Hydrogen Bonds in Concentrated Electrolytes with Two-Dimensional Infrared Spectroscopy. (2022) (3)
Elementary Steps and Mechanisms: Sections 5.3 – 5.5 (2008) (3)
Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl-Terminated Polybutadiene and Determination of Mechanical Properties (2021) (3)
Simulation of hydrocarbon diffusion in zeolites (1997) (3)
Atomistic simulation of water adsorption and cation siting in polyoxoniobate materials (2008) (3)
Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs (2020) (3)
Layer-based thermal migration of an ionic liquid nano-droplet on a graphene surface: a molecular dynamics study (2020) (3)
Simulation and measurement of water-induced liquid-liquid phase separation of imidazolium ionic liquid mixtures. (2018) (3)
Use of a New Size-Weighted Combining Rule to Predict Adsorption in Siliceous Zeolites (2020) (2)
Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([C<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mrow /><mml:mn>6</mml:mn></mml:msub></mml:math>C<mml:math xmlns:mml="http://www.w3.org/1998/ (2022) (2)
Author Correction: Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents (2022) (2)
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study. (2022) (2)
Molecular simulation of mixtures containing imidazolium-and pyridinium-based ionic liquids and 1-butanol (2007) (2)
Ion-Exchange Behavior of One-Dimensional Linked Dodecaniobate Keggin Ion Materials. (2008) (2)
Ammonium enables reversible aqueous Zn battery chemistries by tailoring the interphase (2022) (2)
Low-Occupancy Sorption Thermodynamics of Long Alkanes in Silicalite Via Molecular Simulation (1994) (2)
Strategic Design and Optimization of Inorganic Sorbents for Cesium, Strontium and Actinides: Activities at the University of Notre Dame (2002) (1)
Correction to “Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing” (2012) (1)
Phase equilibria with gases and liquids of 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (2005) (1)
Prediction of sorption and diffusion of hydrocarbons in zeolites through new, hierarchical molecular simulation techniques (1997) (1)
Molecular Modeling of the Ion Exchange Process in Crystalline Silicotitanate Materials for Cs, Sr, and Actinide Removal (2004) (1)
Monitoring the Synthesis and Composition Analysis of Microsilica Encapsulated Acetylacetonatocarbonyl TriphenylphosphinerhodiumCatalyst by Inductively Coupled Plasma (ICP) Techniques (2006) (1)
Solvent Extraction through the Lens of Advanced Modeling and Simulation (2019) (1)
Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion (2022) (1)
Molecular Modeling of Ion Exchange in Crystalline Silicotitanate Materials (2004) (1)
Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods. (2021) (1)
Stretching a strong polyelectrolyte chain under AC-electric fields: A molecular dynamics simulation study (2010) (0)
Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework (2020) (0)
Erratum: "Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field" [J. Chem. Phys. 149, 244502 (2018)]. (2021) (0)
A Molecular Understanding of the Toxic Interactions of Ionic Liquids Towards a Lipid Biomembrane (2015) (0)
Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids (2008) (0)
Happily coupled: an elegant access to vaporization enthalpies of ionic liquids by indirect thermochemical experiments and “in- silico” calculations (2012) (0)
Molecular simulation of the structure and properties of the deep eutectic solvents ethaline and glyceline (2020) (0)
Graduate Studies in Chemical and Biomolecular Engineering (2008) (0)
Thermodynamic Properties and Fluid Phase Equilibria of Natural Gas Containing CO 2 and H 2 O at Extreme Pressures for Injection in the Brazilian Pre-Salt Reservoirs (2017) (0)
Integration of Molecular Simulations and Computer-Aided Molecular Design to Enable Novel Azeotropic Separations (2019) (0)
Correction to “Water or Anion? Uncovering the Zn2+ Solvation Environment in Mixed Zn(TFSI)2 and LiTFSI Water-in-Salt Electrolytes” (2022) (0)
Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu2+ and Cu+ in Choline Chloride Ethylene Glycol Electrolytes. (2022) (0)
Determination of Physical Properties of Energetic Ionic Liquids Using Molecular Simulations (2006) (0)
Final Report for Environmental Management Science Program - Strategic Design and Optimization of Inorganic Sorbents for Cesium, Strontium and Actinides: Activities at the University of Notre Dame (2005) (0)
Tribute to Doros N. Theodorou. (2023) (0)
Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda+) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite (2022) (0)
Determination of Physical Properties of Ionic Liquids Using Molecular Simulations (2010) (0)
Using Molecular Simulation to Develop New Materials for Energy and Environmental Applications (2012) (0)
Quantum Chemical Modeling of Propellant Degradation. (2023) (0)
Supporting Information: Investigating the Influence of N,N,N-trimethyl-1-adamantyl ammonium (TMAda) Structure Directing Agent on Al Siting in the Zeolite Chabazite Using Atomistic Simulations (2021) (0)
Virtual Issue on Carbon Dioxide: Physical Chemistry That Impacts Its Capture, Sequestration, and Conversion. (2022) (0)
Using Molecular Modeling Methods to Predict the Aluminum Distribution in the Chabazite Zeolite with the Presence of Organic Structure Directing Agents (2021) (0)
Department Heads Forum (Invited Talks) (2019) (0)
Lipid Biomembrane in Ionic Liquids (2014) (0)
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline (2020) (0)
Determination of Cation and Water Positions in Crystalline Silicotitanates and Polyoxoniobate Ion Exchange Materials (2004) (0)
Synthesis, Characterization and Simulation of Ionic Liquids (2018) (0)
Correction to "Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies". (2022) (0)
Lithium Solvation and Mobility in Asymmetric Cyano(trifuloromethanesulfonyl)Imide Based Ionic Liquid Electrolyte for Li-Metal Battery (2022) (0)
Molecular modeling of alternative fluoropropene refrigerants, including HFO-1234yf (2011) (0)
Ionic Liquids for Utilization of Waste Heat from Distributed Power Generation Systems (2009) (0)
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents (2022) (0)
Discovery of New Ionic Liquids Via Molecular Simulations for the Separation of Azeotropic Mixtures of High Global Warming Potential Hydrofluorocarbon Refrigerants (2019) (0)
Functionalized Phosphonium Cations Enable Zn Metal Reversibility in Aqueous Electrolytes (2021) (0)
Investigation of Solvation Structure and Battery Performance of Highly-Concentrated Aqueous Meo-TEMPO Catholyte (2017) (0)
Structure of water-in-salt and water-in-bisalt electrolytes. (2022) (0)
Molecular Modeling Investigation of Cation Siting in Crystalline Silicotitanate and Polyoxoniobate Materials (2004) (0)
Supporting Information: Investigating the Influence of Structural Directing Agent on Al Siting Using Atomistic Simulations in the Chabazite Zeolite (2021) (0)
Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction (2008) (0)
Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations B (2013) (0)
Calculating Pure and Mixed Gas Isotherms in Ionic Liquids Via Monte Carlo Simulation (2009) (0)
Absorption of CO 2 in the Ionic Liquid 1n-Hexyl-3-methylimidazolium (2009) (0)
Ionic Liquid Development for Absorption Heat Pump Applications (2014) (0)
Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins (2019) (0)
Solid-liquid phase coexistence of alkali nitrates from molecular dynamics simulations (2010) (0)
Molecular Structure and Dynamics (2007) (0)
Molecular Modeling of the Thermodynamic and Transport Properties of Ionic Liquid-Water Mixtures (2021) (0)
Polyelectrolytes in electric fields: An explicit solvent simulation study (2010) (0)
The role of cations in uranyl nanocluster association: a molecular dynamics study. (2020) (0)
Author Correction: Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents (2022) (0)
Modeled Influence of a Structure Directing Agent on Al Siting Energetics: N,N,N-trimethyl-1-adamantyl ammonium (TMAda+) in Chabazite (2021) (0)

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Edward J. Maginn is affiliated with the following schools:

Technical University of Braunschweig
University of Delaware
University of Patras
University of Notre Dame
Beijing University of Chemical Technology

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