Edward Maginn

Keough-Hesburgh Professor

University of Notre Dame

United States

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Edward Maginn is the Keough-Hesburgh Professor at the University of Notre Dame, USA. His research focuses on the molecular dynamics and physical chemistry of ionic liquids, including their electrostrictive properties and solubility characteristics. Recent publications highlight his investigation into solute-hydrotrope aggregation, the behavior of nanoclusters in electrolytes, and advancements in molecular design related to redox organic behavior.

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Assistant Professor

University of Notre Dame

UNITED STATES

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Edward Maginn

Research Interests

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About

Articles (28)

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Understanding Redox Organic Behavior in Deep Eutectic Solvents: Considerations for Molecular Design

Structure–Property Relationship for the Electrostrictive Properties of Ionic Liquids

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

Experimental Measurements and Molecular Dynamics Simulations of Self-Diffusivity in Mixtures of [C2C1im][Tf2N] with Difluoromethane and Pentafluoroethane

Tuning the Directional Solubility of Ionic Liquids through Multicomponent Ions for Low-Temperature Desalination

Understanding Solute-Hydrotrope Aggregation in Aqueous Solutions: A Molecular Dynamics Approach

The nature of nanoclusters in aqueous zinc sulfate electrolytes

Combining High-Throughput Experiments and Active Learning to Characterize Deep Eutectic Solvents

Adsorption of difluoromethane (HFC-32) and pentafluoroethane (HFC-125) and their mixtures in silicalite-1: An experimental and Monte Carlo simulation study

Stochastic machine learning via sigma profiles to build a digital chemical space

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

Interaction Between Endocrine Disruptors and Polyethylene Nanoplastic by Molecular Dynamics Simulations

Impact of fluorination on Li+ solvation and dynamics in ionic liquid-hydrofluoroether locally concentrated electrolytes

Symmetry versus asymmetry game in vaporization enthalpies of imidazolium-based ionic liquids

GAFF-Based Polarizable Force Field Development and Validation for Ionic Liquids

Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations

Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid

Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction

Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants

Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids

Tribute to Doros N. Theodorou

Quantum Chemical Modeling of Propellant Degradation

Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda+) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite

Virtual Issue on Carbon Dioxide: Physical Chemistry That Impacts Its Capture, Sequestration, and Conversion

Collaborators (5)

Ning Wang

Robert Savinell

William Schneider

Yamil Colon

Alexander Dowling

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