726 results on '"Maginn, Edward J."'
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2. Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations.
3. Influence of N,N,N-trimethyl-1-adamantyl ammonium (TMAda+) Structure Directing Agent on Al Pair Distributions and Features in Chabazite Zeolite
4. Effect of Alkyl-group Flexibility on the Melting Point of Imidazolium-based Ionic Liquids
5. Impact of fluorination on Li+ solvation and dynamics in ionic liquid-hydrofluoroether locally concentrated electrolytes
6. Symmetry versus asymmetry game in vaporization enthalpies of imidazolium-based ionic liquids
7. Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields
8. Data science for thermodynamic modeling: Case study for ionic liquid and hydrofluorocarbon refrigerant mixtures
9. Molecular Modeling of the Thermodynamic and Transport Properties of Ionic Liquid-Water Mixtures
10. Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([[formula omitted][formula omitted]im][FAP]): Force field development and the effect of [FAP][formula omitted] isomer content on properties
11. Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence.
12. Author Correction: Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
13. Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
14. Stochastic machine learning via sigma profiles to build a digital chemical space.
15. Machine Learning-Enabled Optimization of Force Fields for Hydrofluorocarbons
16. GAFF-Based Polarizable Force Field Development and Validation for Ionic Liquids
17. Predicting Redox Organic Behavior in Deep Eutectic Solvents- Considerations for Molecular Design
18. Ionic Liquids for the Separation of Fluorocarbon Refrigerant Mixtures.
19. Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs
20. Effect of Antisolvent Additives in Aqueous Zinc Sulfate Electrolytes for Zinc Metal Anodes: The Case of Acetonitrile
21. Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI)2 Water/Acetonitrile Mixture Electrolytes
22. Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction
23. Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories
24. Molecular Modeling of the Thermodynamic and Transport Properties of Ionic Liquid-Water Mixtures
25. Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points.
26. Effect of Antisolvent Additives in Aqueous Zinc Sulfate Electrolytes for Zinc Metal Anodes: The Case of Acetonitrile.
27. Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories.
28. Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points
29. Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction
30. Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids
31. 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
32. 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
33. Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model
34. Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI)2 Water/Acetonitrile Mixture Electrolytes.
35. Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazole.
36. Solvent Extraction through the Lens of Advanced Modeling and Simulation
37. Tribute to Doros N. Theodorou
38. Quantum Chemical Modeling of Propellant Degradation
39. Monte Carlo simulations of water solubility in ionic liquids: A force field assessment
40. Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins: A coarse-grained Brownian dynamics simulation study
41. Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants.
42. Virtual Issue on Carbon Dioxide: Physical Chemistry That Impacts Its Capture, Sequestration, and Conversion
43. Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda+) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite
44. Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([C6C1im][FAP]): Force field development and the effect of [FAP]− isomer content on properties
45. Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study
46. Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)
47. Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides.
48. Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu2+ and Cu+ in Choline Chloride Ethylene Glycol Electrolytes
49. Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion
50. From Networked to Isolated: Observing Water Hydrogen Bonds in Concentrated Electrolytes with Two-Dimensional Infrared Spectroscopy
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