| Year |
Citation |
Score |
| 2023 |
Zhang Y, Carino E, Hahn NT, Becknell N, Mars J, Han KS, Mueller KT, Toney M, Maginn EJ, Tepavcevic S. Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI) Water/Acetonitrile Mixture Electrolytes. The Journal of Physical Chemistry Letters. 11393-11399. PMID 38079154 DOI: 10.1021/acs.jpclett.3c03048 |
0.304 |
|
| 2023 |
Wang N, Carlozo MN, Marin-Rimoldi E, Befort BJ, Dowling AW, Maginn EJ. Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants. Journal of Chemical Theory and Computation. PMID 37307414 DOI: 10.1021/acs.jctc.3c00338 |
0.814 |
|
| 2023 |
Wang N, DeFever RS, Maginn EJ. Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids. Journal of Chemical Theory and Computation. PMID 37195874 DOI: 10.1021/acs.jctc.3c00206 |
0.316 |
|
| 2023 |
Carmona Esteva FJ, Zhang Y, Colón YJ, Maginn EJ. 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. The Journal of Physical Chemistry. B. PMID 37192465 DOI: 10.1021/acs.jpcb.3c00936 |
0.336 |
|
| 2023 |
Maginn EJ, Economou IG, Snurr RQ, Chakraborty AK. Tribute to Doros N. Theodorou. The Journal of Physical Chemistry. B. 127: 2639-2642. PMID 36994534 DOI: 10.1021/acs.jpcb.3c00995 |
0.56 |
|
| 2022 |
Wang N, Zhang Y, Al-Barghouti KS, Kore R, Scurto AM, Maginn EJ. Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study. The Journal of Physical Chemistry. B. PMID 36206447 DOI: 10.1021/acs.jpcb.2c05787 |
0.338 |
|
| 2022 |
Zhang Y, Lewis NHC, Mars J, Wan G, Weadock NJ, Takacs CJ, Lukatskaya MR, Steinrück HG, Toney MF, Tokmakoff A, Maginn EJ. Correction to "Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies". The Journal of Physical Chemistry. B. PMID 35420823 DOI: 10.1021/acs.jpcb.2c02267 |
0.387 |
|
| 2021 |
Zhang Y, Maginn EJ. Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li Dynamics Based on Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 125: 13246-13254. PMID 34813336 DOI: 10.1021/acs.jpcb.1c07581 |
0.31 |
|
| 2021 |
DeFever RS, Maginn EJ. Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods. The Journal of Physical Chemistry. A. 125: 8498-8513. PMID 34543018 DOI: 10.1021/acs.jpca.1c06107 |
0.348 |
|
| 2021 |
Zhang Y, Lewis NHC, Mars J, Wan G, Weadock NJ, Takacs CJ, Lukatskaya MR, Steinrück HG, Toney MF, Tokmakoff A, Maginn EJ. Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies. The Journal of Physical Chemistry. B. PMID 33904299 DOI: 10.1021/acs.jpcb.1c02189 |
0.322 |
|
| 2020 |
Wang H, DeFever RS, Zhang Y, Wu F, Roy S, Bryantsev VS, Margulis CJ, Maginn EJ. Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides. The Journal of Chemical Physics. 153: 214502. PMID 33291915 DOI: 10.1063/5.0023225 |
0.359 |
|
| 2020 |
Roy S, Wu F, Wang H, Ivanov AS, Sharma S, Halstenberg P, Gill SK, Milinda Abeykoon AM, Kwon G, Topsakal M, Layne B, Sasaki K, Zhang Y, Mahurin SM, Dai S, ... ... Maginn EJ, et al. Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective. Physical Chemistry Chemical Physics : Pccp. PMID 32845262 DOI: 10.1039/D0Cp03672B |
0.41 |
|
| 2020 |
Sharma S, Emerson MS, Wu F, Wang H, Maginn EJ, Margulis CJ. The SEM-Drude Model for the Accurate and Efficient Simulation of MgCl-KCl Mixtures in the Condensed Phase. The Journal of Physical Chemistry. A. PMID 32841019 DOI: 10.1021/Acs.Jpca.0C06721 |
0.41 |
|
| 2020 |
Bernardino K, Zhang Y, Ribeiro MCC, Maginn EJ. Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids. The Journal of Chemical Physics. 153: 044504. PMID 32752715 DOI: 10.1063/5.0015992 |
0.415 |
|
| 2020 |
Fiates J, Zhang Y, Franco LFM, Maginn EJ, Doubek G. Impact of anion shape on Li solvation and on transport properties for lithium-air batteries: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 22: 15842-15852. PMID 32706357 DOI: 10.1039/D0Cp00853B |
0.399 |
|
| 2020 |
DeFever RS, Wang H, Zhang Y, Maginn EJ. Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model. The Journal of Chemical Physics. 153: 011101. PMID 32640828 DOI: 10.1063/5.0012253 |
0.373 |
|
| 2020 |
Zhang Y, Poe D, Heroux L, Squire H, Doherty BW, Long Z, Dadmun MD, Gurkan BE, Tuckerman ME, Maginn EJ. Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline. The Journal of Physical Chemistry. B. PMID 32464060 DOI: 10.1021/Acs.Jpcb.0C04058 |
0.437 |
|
| 2020 |
Newcomb K, Bernales V, Tiwari SP, Gagliardi L, Maginn EJ. The role of cations in uranyl nanocluster association: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 31903472 DOI: 10.1039/C9Cp05138D |
0.8 |
|
| 2020 |
Wang J, Zhang Y, Wang X, Maginn EJ. Layer-based thermal migration of an ionic liquid nano-droplet on a graphene surface: a molecular dynamics study Molecular Simulation. 46: 829-836. DOI: 10.1080/08927022.2020.1776277 |
0.407 |
|
| 2020 |
Tow GM, Maginn EJ. Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation Macromolecules. 53: 2594-2605. DOI: 10.1021/Acs.Macromol.9B02632 |
0.365 |
|
| 2020 |
Morais ARC, Harders AN, Baca KR, Olsen GM, Befort BJ, Dowling AW, Maginn EJ, Shiflett MB. 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 Industrial & Engineering Chemistry Research. DOI: 10.1021/Acs.Iecr.0C02820 |
0.321 |
|
| 2020 |
Aimoli CG, de Carvalho DP, Pessoa Filho PA, Maginn EJ, Abreu CR. Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs Journal of Natural Gas Science and Engineering. 79: 103337. DOI: 10.1016/J.Jngse.2020.103337 |
0.444 |
|
| 2019 |
Zhang Y, Zhang Y, McCready MJ, Maginn EJ. Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins : A coarse-grained Brownian dynamics simulation study. Journal of Molecular Modeling. 25: 132. PMID 31025120 DOI: 10.1007/S00894-019-3985-8 |
0.318 |
|
| 2019 |
Humbert MT, Zhang Y, Maginn EJ. PyLAT: Python LAMMPS Analysis Tools. Journal of Chemical Information and Modeling. PMID 30844269 DOI: 10.1021/Acs.Jcim.9B00066 |
0.411 |
|
| 2018 |
Tow GM, Maginn EJ. Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field. The Journal of Chemical Physics. 149: 244502. PMID 30599705 DOI: 10.1063/1.5054758 |
0.392 |
|
| 2018 |
Huang Q, Lourenço TC, Costa LT, Zhang Y, Maginn EJ, Gurkan B. Solvation Structure and Dynamics of Li in Ternary Ionic Liquid - Lithium Salt Electrolytes. The Journal of Physical Chemistry. B. PMID 30543427 DOI: 10.1021/Acs.Jpcb.8B08859 |
0.42 |
|
| 2018 |
Rocha MA, Zhang Y, Maginn EJ, Shiflett MB. Simulation and measurement of water-induced liquid-liquid phase separation of imidazolium ionic liquid mixtures. The Journal of Chemical Physics. 149: 164503. PMID 30384748 DOI: 10.1063/1.5054786 |
0.45 |
|
| 2018 |
Lourenço TC, Zhang Y, Costa LT, Maginn EJ. A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes. The Journal of Chemical Physics. 148: 193834. PMID 30307184 DOI: 10.1063/1.5016276 |
0.465 |
|
| 2018 |
Mullen RG, Corcelli SA, Maginn EJ. Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide. The Journal of Physical Chemistry Letters. PMID 30136851 DOI: 10.1021/Acs.Jpclett.8B02304 |
0.468 |
|
| 2018 |
Newcomb K, Tiwari SP, Rai N, Maginn EJ. A molecular dynamics investigation of actinyl-ligand speciation in aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 29868654 DOI: 10.1039/C8Cp01944D |
0.794 |
|
| 2018 |
Sheridan QR, Schneider WF, Maginn EJ. Role of Molecular Modeling in the Development of CO-Reactive Ionic Liquids. Chemical Reviews. PMID 29687999 DOI: 10.1021/Acs.Chemrev.8B00017 |
0.803 |
|
| 2018 |
Khabaz F, Zhang Y, Xue L, Quitevis EL, Maginn EJ, Khare R. Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 29397725 DOI: 10.1021/Acs.Jpcb.7B12236 |
0.444 |
|
| 2018 |
Zhang Y, Khalifa Y, Maginn EJ, Newberg JT. Anion Enhancement at the Liquid–Vacuum Interface of an Ionic Liquid Mixture The Journal of Physical Chemistry C. 122: 27392-27401. DOI: 10.1021/Acs.Jpcc.8B07995 |
0.421 |
|
| 2018 |
Sheridan QR, Mullen RG, Lee TB, Maginn EJ, Schneider WF. Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids The Journal of Physical Chemistry C. 122: 14213-14221. DOI: 10.1021/Acs.Jpcc.8B02095 |
0.805 |
|
| 2018 |
Yang R, Zhang Y, Takechi K, Maginn EJ. Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte The Journal of Physical Chemistry C. 122: 13815-13826. DOI: 10.1021/Acs.Jpcc.8B00915 |
0.372 |
|
| 2018 |
Zhang Y, Zhang Y, McCready MJ, Maginn EJ. Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents Journal of Chemical & Engineering Data. 63: 3488-3502. DOI: 10.1021/Acs.Jced.8B00382 |
0.34 |
|
| 2017 |
Yoo B, Marin-Rimoldi E, Mullen RG, Jusufi A, Maginn EJ. A Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28845994 DOI: 10.1021/Acs.Langmuir.7B02058 |
0.819 |
|
| 2017 |
Mullen RG, Maginn EJ. Reaction ensemble Monte Carlo simulation of xylene isomerization in bulk phases and under confinement. Journal of Chemical Theory and Computation. PMID 28749674 DOI: 10.1021/Acs.Jctc.7B00498 |
0.377 |
|
| 2017 |
Barbosa NSV, Zhang Y, Lima ERA, Tavares FW, Maginn EJ. Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes). Journal of Molecular Modeling. 23: 194. PMID 28550376 DOI: 10.1007/S00894-017-3355-3 |
0.303 |
|
| 2017 |
Shah JK, Marin-Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ. Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry. PMID 28436594 DOI: 10.1002/Jcc.24807 |
0.794 |
|
| 2017 |
Bröhl A, Albrecht B, Zhang Y, Maginn EJ, Giernoth R. The Influence of Hofmeister Ions on the Structure of Proline-based Peptide Models: A Combined Experimental and Molecular Modeling Study. The Journal of Physical Chemistry. B. PMID 28191953 DOI: 10.1021/Acs.Jpcb.6B12465 |
0.322 |
|
| 2017 |
Qu X, Zhang Y, Rajput NN, Jain A, Maginn E, Persson KA. Computational Design of New Magnesium Electrolytes with Improved Properties The Journal of Physical Chemistry C. 121: 16126-16136. DOI: 10.1021/Acs.Jpcc.7B04516 |
0.369 |
|
| 2017 |
Budhathoki S, Shah JK, Maginn EJ. Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen Industrial & Engineering Chemistry Research. 56: 6775-6784. DOI: 10.1021/Acs.Iecr.7B00763 |
0.803 |
|
| 2017 |
Reveco-Chilla AG, Valenzuela LM, del Valle JM, Maginn EJ. Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model Fluid Phase Equilibria. 433: 112-118. DOI: 10.1016/J.Fluid.2016.10.017 |
0.437 |
|
| 2017 |
Shiflett MB, Maginn EJ. The solubility of gases in ionic liquids Aiche Journal. 63: 4722-4737. DOI: 10.1002/Aic.15957 |
0.377 |
|
| 2016 |
Sheridan QR, Schneider WF, Maginn EJ. Anion Dependent Dynamics and Water Solubility Explained by Hydrogen Bonding Interactions in Mixtures of Water and Aprotic Heterocyclic Anion Ionic Liquids. The Journal of Physical Chemistry. B. 120: 12679-12686. PMID 27973835 DOI: 10.1021/Acs.Jpcb.6B10631 |
0.809 |
|
| 2016 |
Sheridan Q, Oh S, Morales-Collazo O, Castner EW, Brennecke JF, Maginn EJ. Liquid Structure of CO2-Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-Ray Scattering and Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 27783512 DOI: 10.1021/Acs.Jpcb.6B07713 |
0.812 |
|
| 2016 |
Moultos OA, Zhang Y, Tsimpanogiannis IN, Economou IG, Maginn EJ. System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers. The Journal of Chemical Physics. 145: 074109. PMID 27544089 DOI: 10.1063/1.4960776 |
0.578 |
|
| 2016 |
Batista ML, Passos H, Henriques BJ, Maginn EJ, Pinho SP, Freire MG, Gomes JR, Coutinho JA. Why are some cyano-based ionic liquids better glucose solvents than water? Physical Chemistry Chemical Physics : Pccp. PMID 27353302 DOI: 10.1039/C6Cp02538B |
0.417 |
|
| 2016 |
Yoo B, Zhu Y, Maginn EJ. Molecular Mechanism of Ionic Liquid Induced Membrane Disruption: Morphological Changes to Bilayers, Multi-Layers and Vesicles. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27159842 DOI: 10.1021/Acs.Langmuir.6B00768 |
0.742 |
|
| 2016 |
Yoo B, Jing B, Jones SE, Lamberti GA, Zhu Y, Shah JK, Maginn EJ. Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach. Scientific Reports. 6: 19889. PMID 26831599 DOI: 10.1038/Srep19889 |
0.806 |
|
| 2016 |
Sharma A, Zhang Y, Gohndrone T, Oh S, Brennecke JF, McCready MJ, Maginn EJ. 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 Chemical Engineering Science. DOI: 10.1016/J.Ces.2016.05.006 |
0.745 |
|
| 2015 |
Zhang Y, Otani A, Maginn EJ. Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method. Journal of Chemical Theory and Computation. 11: 3537-46. PMID 26574439 DOI: 10.1021/Acs.Jctc.5B00351 |
0.369 |
|
| 2015 |
Batista ML, Pérez-Sánchez G, Gomes JR, Coutinho JA, Maginn EJ. Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems. The Journal of Physical Chemistry. B. 119: 15310-9. PMID 26572856 DOI: 10.1021/Acs.Jpcb.5B08155 |
0.331 |
|
| 2015 |
Zhang Y, Xue L, Khabaz F, Doerfler R, Quitevis EL, Khare R, Maginn EJ. Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 26505274 DOI: 10.1021/Acs.Jpcb.5B08245 |
0.43 |
|
| 2015 |
Zhang Y, Maginn EJ. Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study. The Journal of Physical Chemistry Letters. 6: 700-5. PMID 26262489 DOI: 10.1021/Acs.Jpclett.5B00003 |
0.401 |
|
| 2015 |
Smith DJ, Shah JK, Maginn EJ. Molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution. Molecular Pharmaceutics. 12: 1893-901. PMID 25922888 DOI: 10.1021/Mp5005993 |
0.672 |
|
| 2015 |
McCalman DC, Sun L, Zhang Y, Brennecke JF, Maginn EJ, Schneider WF. Speciation, conductivities, diffusivities, and electrochemical reduction as a function of water content in mixtures of hydrated chromium chloride/choline chloride. The Journal of Physical Chemistry. B. 119: 6018-23. PMID 25903143 DOI: 10.1021/Acs.Jpcb.5B01986 |
0.59 |
|
| 2015 |
Prince BD, Tiruppathi P, Bemish RJ, Chiu YH, Maginn EJ. Molecular dynamics simulations of 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide clusters and nanodrops. The Journal of Physical Chemistry. A. 119: 352-68. PMID 25562341 DOI: 10.1021/Jp507073E |
0.348 |
|
| 2015 |
Vahid A, Maginn EJ. 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 Physical Chemistry Chemical Physics. 17: 7449-7462. DOI: 10.1039/C4Cp05961A |
0.487 |
|
| 2015 |
Singh R, Marin-Rimoldi E, Maginn EJ. 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 ([C<inf>n</inf>mim<sup>+</sup>][Tf<inf>2</inf>N<sup>-</sup>], n = 4, 6) Industrial and Engineering Chemistry Research. 54: 4385-4395. DOI: 10.1021/Ie503086Z |
0.817 |
|
| 2015 |
Otani A, Zhang Y, Kamio E, Matsuyama H, Maginn EJ. Molecular design of high CO2 reactivity and low viscosity ionic liquids for CO2 separative facilitated transport membrane Separations Division 2015 - Core Programming Area At the 2015 Aiche Annual Meeting. 2: 999-1000. DOI: 10.1021/Acs.Iecr.6B00188 |
0.354 |
|
| 2015 |
Budhathoki S, Shah JK, Maginn EJ. Molecular Simulation Study of the Solubility, Diffusivity and Permselectivity of Pure and Binary Mixtures of CO<inf>2</inf> and CH<inf>4</inf> in the Ionic Liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Industrial and Engineering Chemistry Research. 54: 8821-8828. DOI: 10.1021/Acs.Iecr.5B02500 |
0.792 |
|
| 2015 |
Marin-Rimoldi E, Shah JK, Maginn EJ. Monte Carlo simulations of water solubility in ionic liquids: A force field assessment Fluid Phase Equilibria. 407: 117-125. DOI: 10.1016/J.Fluid.2015.07.007 |
0.803 |
|
| 2015 |
Qu X, Jain A, Rajput NN, Cheng L, Zhang Y, Ong SP, Brafman M, Maginn E, Curtiss LA, Persson KA. The Electrolyte Genome project: A big data approach in battery materials discovery Computational Materials Science. 103: 56-67. DOI: 10.1016/J.Commatsci.2015.02.050 |
0.329 |
|
| 2014 |
Hazelbaker ED, Budhathoki S, Wang H, Shah J, Maginn EJ, Vasenkov S. 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. The Journal of Physical Chemistry Letters. 5: 1766-70. PMID 26270381 DOI: 10.1021/Jz500632K |
0.788 |
|
| 2014 |
Yoo B, Shah JK, Zhu Y, Maginn EJ. Amphiphilic interactions of ionic liquids with lipid biomembranes: a molecular simulation study. Soft Matter. 10: 8641-51. PMID 25248460 DOI: 10.1039/C4Sm01528B |
0.822 |
|
| 2014 |
Zhang Y, Maginn EJ. Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids. Physical Chemistry Chemical Physics : Pccp. 16: 13489-99. PMID 24888298 DOI: 10.1039/C4Cp01048E |
0.419 |
|
| 2014 |
Zhang Y, Shi C, Brennecke JF, Maginn EJ. Refined method for predicting electrochemical windows of ionic liquids and experimental validation studies. The Journal of Physical Chemistry. B. 118: 6250-5. PMID 24823869 DOI: 10.1021/Jp5034257 |
0.633 |
|
| 2014 |
Tiwari SP, Rai N, Maginn EJ. Dynamics of actinyl ions in water: a molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. 16: 8060-9. PMID 24653997 DOI: 10.1039/C3Cp54556C |
0.81 |
|
| 2014 |
Aimoli CG, Maginn EJ, Abreu CRA. Transport properties of carbon dioxide and methane from molecular dynamics simulations Journal of Chemical Physics. 141. DOI: 10.1063/1.4896538 |
0.414 |
|
| 2014 |
Zhang Y, Shi C, Brennecke JF, Maginn EJ. Refined method for predicting electrochemical windows of ionic liquids and experimental validation studies Journal of Physical Chemistry B. 118: 6250-6255. DOI: 10.1021/jp5034257 |
0.515 |
|
| 2014 |
Aimoli CG, Maginn EJ, Abreu CRA. Thermodynamic properties of supercritical mixtures of carbon dioxide and methane: A molecular simulation study Journal of Chemical and Engineering Data. 59: 3041-3054. DOI: 10.1021/Je500120V |
0.428 |
|
| 2014 |
Tenney CM, Massel M, Mayes JM, Sen M, Brennecke JF, Maginn EJ. A computational and experimental study of the heat transfer properties of nine different ionic liquids Journal of Chemical and Engineering Data. 59: 391-399. DOI: 10.1021/Je400858T |
0.589 |
|
| 2014 |
Wu H, Maginn EJ. Water solubility and dynamics of CO2 capture ionic liquids having aprotic heterocyclic anions Fluid Phase Equilibria. 368: 72-79. DOI: 10.1016/J.Fluid.2014.02.003 |
0.526 |
|
| 2014 |
Aimoli CG, Maginn EJ, Abreu CRA. Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations Fluid Phase Equilibria. 368: 80-90. DOI: 10.1016/J.Fluid.2014.02.001 |
0.442 |
|
| 2014 |
Shah JK, Maginn EJ. Molecular Simulation of Ionic Liquids: Where We Are and the Path Forward Ionic Liquids Further Uncoiled: Critical Expert Overviews. 149-192. DOI: 10.1002/9781118839706.ch6 |
0.693 |
|
| 2013 |
Zhang Y, Maginn EJ. Toward Fully in Silico Melting Point Prediction Using Molecular Simulations. Journal of Chemical Theory and Computation. 9: 1592-9. PMID 26587620 DOI: 10.1021/Ct301095J |
0.329 |
|
| 2013 |
Liu H, Maginn E. Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: a molecular dynamics study. The Journal of Chemical Physics. 139: 114508. PMID 24070298 DOI: 10.1063/1.4821155 |
0.392 |
|
| 2013 |
Yee P, Shah JK, Maginn EJ. State of hydrophobic and hydrophilic ionic liquids in aqueous solutions: are the ions fully dissociated? The Journal of Physical Chemistry. B. 117: 12556-66. PMID 24028536 DOI: 10.1021/Jp405341M |
0.648 |
|
| 2013 |
Maerzke KA, Goff GS, Runde WH, Schneider WF, Maginn EJ. Structure and dynamics of uranyl(VI) and plutonyl(VI) cations in ionic liquid/water mixtures via molecular dynamics simulations. The Journal of Physical Chemistry. B. 117: 10852-68. PMID 23964666 DOI: 10.1021/Jp405473B |
0.426 |
|
| 2013 |
Pomogaev V, Tiwari SP, Rai N, Goff GS, Runde W, Schneider WF, Maginn EJ. Development and application of effective pairwise potentials for UO2(n+), NpO2(n+), PuO2(n+), and AmO2(n+) (n = 1, 2) ions with water. Physical Chemistry Chemical Physics : Pccp. 15: 15954-63. PMID 23958801 DOI: 10.1039/C3Cp52444B |
0.807 |
|
| 2013 |
Verevkin SP, Zaitsau DH, Emel'yanenko VN, Yermalayeu AV, Schick C, Liu H, Maginn EJ, Bulut S, Krossing I, Kalb R. 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. The Journal of Physical Chemistry. B. 117: 6473-86. PMID 23634799 DOI: 10.1021/Jp311429R |
0.441 |
|
| 2013 |
Paluch AS, Maginn EJ. Efficient estimation of the equilibrium solution-phase fugacity of soluble nonelectrolyte solids in binary solvents by molecular simulation Industrial and Engineering Chemistry Research. 52: 13743-13760. DOI: 10.1021/Ie401295J |
0.744 |
|
| 2013 |
Paluch AS, Maginn EJ. Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach Aiche Journal. 59: 2647-2661. DOI: 10.1002/Aic.14020 |
0.717 |
|
| 2013 |
Shah JK, Smith DJ, Maginn EJ. Molecular simulation study of ionic association in lidocaine docusate, an active pharmaceutical ingredient ionic liquid and its derivative Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 683. |
0.669 |
|
| 2012 |
Paluch AS, Vitter CA, Shah JK, Maginn EJ. 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. The Journal of Chemical Physics. 137: 184504. PMID 23163380 DOI: 10.1063/1.4765097 |
0.815 |
|
| 2012 |
Zhang Y, Maginn EJ. The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 14: 12157-64. PMID 22868451 DOI: 10.1039/C2Cp41964E |
0.488 |
|
| 2012 |
Rai N, Tiwari SP, Maginn EJ. Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects. The Journal of Physical Chemistry. B. 116: 10885-97. PMID 22857380 DOI: 10.1021/Jp3028275 |
0.796 |
|
| 2012 |
Zhang Y, Maginn EJ. A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids. The Journal of Physical Chemistry. B. 116: 10036-48. PMID 22852554 DOI: 10.1021/Jp3037999 |
0.357 |
|
| 2012 |
Hazelbaker ED, Budhathoki S, Katihar A, Shah JK, Maginn EJ, Vasenkov S. 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. The Journal of Physical Chemistry. B. 116: 9141-51. PMID 22770230 DOI: 10.1021/Jp304528D |
0.802 |
|
| 2012 |
Verevkin SP, Zaitsau DH, Emel'yanenko VN, Schick C, Jayaraman S, Maginn EJ. An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and "in silico" calculations. Chemical Communications (Cambridge, England). 48: 6915-7. PMID 22674060 DOI: 10.1039/C2Cc31504A |
0.649 |
|
| 2012 |
Ludwig R, Maginn E, Balasubramanian S. Ionic liquids: the fundamentals and forces driving their rise. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1603-5. PMID 22570309 DOI: 10.1002/Cphc.201200245 |
0.387 |
|
| 2012 |
Zhang Y, Maginn EJ. A comparison of methods for melting point calculation using molecular dynamics simulations. The Journal of Chemical Physics. 136: 144116. PMID 22502510 DOI: 10.1063/1.3702587 |
0.388 |
|
| 2012 |
Rai N, Maginn EJ. Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations. Faraday Discussions. 154: 53-69; discussion 81. PMID 22455014 DOI: 10.1039/C1Fd00090J |
0.466 |
|
| 2012 |
Liu H, Maginn E. An MD study of the applicability of the Walden rule and the Nernst-Einstein model for ionic liquids. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1701-7. PMID 22378767 DOI: 10.1002/Cphc.201200016 |
0.482 |
|
| 2012 |
Verevkin SP, Zaitsau DH, Emel'Yanenko VN, Ralys RV, Schick C, Geppert-Rybczyska M, Jayaraman S, Maginn EJ. Benchmark values: Thermochemistry of the ionic liquid [C4Py][Cl] Australian Journal of Chemistry. 65: 1487-1490. DOI: 10.1071/Ch12314 |
0.646 |
|
| 2012 |
Paluch AS, Jayaraman S, Shah JK, Maginn EJ. Erratum: “A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols” [J. Chem. Phys. 133, 124504 (2010)] The Journal of Chemical Physics. 137: 039901. DOI: 10.1063/1.4738193 |
0.791 |
|
| 2012 |
Perez-Blanco ME, Maginn EJ. Correction to “Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing” The Journal of Physical Chemistry B. 116: 9285-9285. DOI: 10.1021/Jp3065757 |
0.816 |
|
| 2012 |
Liu H, Maginn E, Visser AE, Bridges NJ, Fox EB. Thermal and transport properties of six ionic liquids: An experimental and molecular dynamics study Industrial and Engineering Chemistry Research. 51: 7242-7254. DOI: 10.1021/Ie300222A |
0.391 |
|
| 2011 |
Paluch AS, Shah JK, Maginn EJ. Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation. Journal of Chemical Theory and Computation. 7: 1394-403. PMID 26610131 DOI: 10.1021/Ct1006746 |
0.8 |
|
| 2011 |
Paluch AS, Mobley DL, Maginn EJ. Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. 7: 2910-8. PMID 26605480 DOI: 10.1021/Ct200377W |
0.734 |
|
| 2011 |
Rosch TW, Maginn EJ. Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems. Journal of Chemical Theory and Computation. 7: 269-79. PMID 26596150 DOI: 10.1021/Ct100615J |
0.348 |
|
| 2011 |
Shah JK, Maginn EJ. A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules. The Journal of Chemical Physics. 135: 134121. PMID 21992296 DOI: 10.1063/1.3644939 |
0.628 |
|
| 2011 |
Liu H, Maginn E. A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide. The Journal of Chemical Physics. 135: 124507. PMID 21974535 DOI: 10.1063/1.3643124 |
0.472 |
|
| 2011 |
Perez-Blanco ME, Maginn EJ. Molecular dynamics simulations of carbon dioxide and water at an ionic liquid interface. The Journal of Physical Chemistry. B. 115: 10488-99. PMID 21800915 DOI: 10.1021/Jp203838J |
0.815 |
|
| 2011 |
Rai N, Maginn EJ. Vapor-liquid coexistence and critical behavior of ionic liquids via molecular simulations Journal of Physical Chemistry Letters. 2: 1439-1443. DOI: 10.1021/Jz200526Z |
0.452 |
|
| 2011 |
Paluch AS, Cryan DD, Maginn EJ. Predicting the solubility of the sparingly soluble solids 1,2,4,5-tetramethylbenzene, phenanthrene, and fluorene in various organic solvents by molecular simulation Journal of Chemical and Engineering Data. 56: 1587-1595. DOI: 10.1021/Je101251N |
0.743 |
|
| 2011 |
Wu H, Shah JK, Tenney CM, Rosch TW, Maginn EJ. Structure and dynamics of neat and CO2-reacted ionic liquid tetrabutylphosphonium 2-cyanopyrrolide Industrial and Engineering Chemistry Research. 50: 8983-8993. DOI: 10.1021/Ie200518F |
0.712 |
|
| 2010 |
Paluch AS, Jayaraman S, Shah JK, Maginn EJ. A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols. The Journal of Chemical Physics. 133: 124504. PMID 20886947 DOI: 10.1063/1.3478539 |
0.814 |
|
| 2010 |
Perez-Blanco ME, Maginn EJ. Molecular dynamics simulations of CO2 at an ionic liquid interface: adsorption, ordering, and interfacial crossing. The Journal of Physical Chemistry. B. 114: 11827-37. PMID 20687572 DOI: 10.1021/Jp103862V |
0.835 |
|
| 2010 |
Raabe G, Maginn EJ. A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf. The Journal of Physical Chemistry. B. 114: 10133-42. PMID 20684636 DOI: 10.1021/Jp102534Z |
0.392 |
|
| 2010 |
Freire MG, Neves CM, Silva AM, Santos LM, Marrucho IM, Rebelo LP, Shah JK, Maginn EJ, Coutinho JA. 1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena. The Journal of Physical Chemistry. B. 114: 2004-14. PMID 20088550 DOI: 10.1021/Jp9095634 |
0.685 |
|
| 2010 |
Tenney CM, Maginn EJ. Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics. The Journal of Chemical Physics. 132: 014103. PMID 20078145 DOI: 10.1063/1.3276454 |
0.364 |
|
| 2010 |
Liu H, Zhu Y, Maginn E. Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field Macromolecules. 43: 4805-4813. DOI: 10.1021/Ma100354F |
0.304 |
|
| 2010 |
Raabe G, Maginn EJ. Molecular modeling of the vapor-liquid equilibrium properties of the alternative refrigerant 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf) Journal of Physical Chemistry Letters. 1: 93-96. DOI: 10.1021/Jz900070H |
0.453 |
|
| 2010 |
Gurkan B, Goodrich BF, Mindrup EM, Ficke LE, Massel M, Seo S, Senftle TP, Wu H, Glaser MF, Shah JK, Maginn EJ, Brennecke JF, Schneider WF. Molecular design of high capacity, low viscosity, chemically tunable ionic liquids for CO2 capture Journal of Physical Chemistry Letters. 1: 3494-3499. DOI: 10.1021/Jz101533K |
0.722 |
|
| 2010 |
Jayaraman S, Thompson AP, Von Lilienfeld OA, Maginn EJ. Molecular simulation of the thermal and transport properties of three alkali nitrate salts Industrial and Engineering Chemistry Research. 49: 559-571. DOI: 10.1021/Ie9007216 |
0.652 |
|
| 2010 |
Shah JK, Maginn EJ. Molecular dynamics investigation of biomimetic ionic liquids Fluid Phase Equilibria. 294: 197-205. DOI: 10.1016/J.Fluid.2010.03.036 |
0.725 |
|
| 2009 |
Zhang X, Huo F, Liu Z, Wang W, Shi W, Maginn EJ. Absorption of CO2 in the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): a molecular view by computer simulations. The Journal of Physical Chemistry. B. 113: 7591-8. PMID 19408917 DOI: 10.1021/Jp900403Q |
0.454 |
|
| 2009 |
Menjoge A, Dixon J, Brennecke JF, Maginn EJ, Vasenkov S. Influence of water on diffusion in imidazolium-based ionic liquids: a pulsed field gradient NMR study. The Journal of Physical Chemistry. B. 113: 6353-9. PMID 19361225 DOI: 10.1021/Jp900902N |
0.572 |
|
| 2009 |
Gutowski KE, Gurkan B, Maginn EJ. Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids Pure and Applied Chemistry. 81: 1799-1828. DOI: 10.1351/Pac-Con-08-09-24 |
0.493 |
|
| 2009 |
Maginn EJ. Molecular simulation of ionic liquids: Current status and future opportunities Journal of Physics Condensed Matter. 21. DOI: 10.1088/0953-8984/21/37/373101 |
0.511 |
|
| 2009 |
Menjoge A, Dixon J, Brennecke JF, Maginn EJ, Vasenkov S. Influence of water on diffusion in imidazolium-based ionic liquids: A pulsed field gradient NMR study Journal of Physical Chemistry B. 113: 6353-6359. DOI: 10.1021/jp900902n |
0.504 |
|
| 2009 |
Buggert M, Cadena C, Mokrushina L, Smirnova I, Maginn EJ, Arlt W. COSMO-RS calculations of partition coefficients: Different tools for conformational search Chemical Engineering and Technology. 32: 977-986. DOI: 10.1002/Ceat.200800654 |
0.692 |
|
| 2009 |
Maginn EJ. From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool Aiche Journal. 55: 1304-1310. DOI: 10.1002/Aic.11932 |
0.354 |
|
| 2009 |
Shi W, Maginn EJ. Molecular simulation of ammonia absorption in the ionic liquid 1-ethyl-3-methylimidazoliumbis(trifluoromethylsulfonyl)imide ([emim][tf 2n]) Aiche Journal. 55: 2414-2421. DOI: 10.1002/Aic.11910 |
0.455 |
|
| 2009 |
Maginn EJ. Atomistic simulation of ionic liquids Reviews in Computational Chemistry. 26: 421-493. |
0.365 |
|
| 2009 |
Maginn EJ, Shah J, Shi W. Molecular modelling of solubility in ionic liquids 8th World Congress of Chemical Engineering: Incorporating the 59th Canadian Chemical Engineering Conference and the 24th Interamerican Congress of Chemical Engineering. |
0.387 |
|
| 2008 |
Shi W, Maginn EJ. 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]). The Journal of Physical Chemistry. B. 112: 16710-20. PMID 19367815 DOI: 10.1021/Jp8075782 |
0.435 |
|
| 2008 |
Gutowski KE, Maginn EJ. Amine-functionalized task-specific ionic liquids: a mechanistic explanation for the dramatic increase in viscosity upon complexation with CO2 from molecular simulation. Journal of the American Chemical Society. 130: 14690-704. PMID 18847198 DOI: 10.1021/Ja804654B |
0.443 |
|
| 2008 |
Shi W, Maginn EJ. Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component move. Journal of Computational Chemistry. 29: 2520-30. PMID 18478586 DOI: 10.1002/Jcc.20977 |
0.442 |
|
| 2008 |
Shi W, Maginn EJ. Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]. The Journal of Physical Chemistry. B. 112: 2045-55. PMID 18217747 DOI: 10.1021/Jp077223X |
0.505 |
|
| 2008 |
Novak BR, Maginn EJ, McCready MJ. An atomistic simulation study of the role of asperities and indentations on heterogeneous bubble nucleation Journal of Heat Transfer. 130. DOI: 10.1115/1.2818771 |
0.751 |
|
| 2008 |
Shi W, Maginn EJ. Molecular simulation and regular solution theory modeling of pure and mixed gas absorption in the ionic liquid l-n-hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Journal of Physical Chemistry B. 112: 16710-16720. DOI: 10.1021/jp8075782 |
0.321 |
|
| 2008 |
Kelkar MS, Shi W, Maginn EJ. 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 Industrial and Engineering Chemistry Research. 47: 9115-9126. DOI: 10.1021/Ie800843U |
0.805 |
|
| 2008 |
Nyman M, Powers CR, Bonhomme F, Alam TM, Maginn EJ, Hobbs DT. Ion-exchange behavior of one-dimensional linked dodecaniobate Keggin ion materials Chemistry of Materials. 20: 2513-2521. DOI: 10.1021/Cm800158U |
0.763 |
|
| 2008 |
Larentzos JP, Powers C, Maginn EJ. Atomistic simulation of water adsorption and cation siting in polyoxoniobate materials Microporous and Mesoporous Materials. 116: 532-539. DOI: 10.1016/J.Micromeso.2008.05.019 |
0.791 |
|
| 2008 |
Myers C, Pennline H, Luebke D, Ilconich J, Dixon JK, Maginn EJ, Brennecke JF. High temperature separation of carbon dioxide/hydrogen mixtures using facilitated supported ionic liquid membranes Journal of Membrane Science. 322: 28-31. DOI: 10.1016/J.Memsci.2008.04.062 |
0.548 |
|
| 2008 |
Holbrey JD, Rogers RD, Mantz RA, Trulove PC, Cocalia VA, Visser AE, Anderson JL, Anthony JL, Brennecke JF, Maginn EJ, Welton T. Physicochemical Properties Ionic Liquids in Synthesis: Second Edition. 1: 57-174. DOI: 10.1002/9783527621194.ch3 |
0.705 |
|
| 2008 |
Bell AT, Maginn EJ, Theodorou DN. Elementary Steps and Mechanisms: Computer Simulations: Molecular Simulation of Adsorption and Diffusion in Zeolites Handbook of Heterogeneous Catalysis. 3: 1165-1188. DOI: 10.1002/9783527619474.ch5b |
0.61 |
|
| 2008 |
Shi W, Maginn EJ. Molecular simulation of pure and mixture gases absorption in ionic liquids Aiche Annual Meeting, Conference Proceedings. |
0.38 |
|
| 2008 |
Kelkar MS, Maginn EJ. On the use of molecular modeling to predict a wide range of thermodynamic and transport properties for the ionic liquid 1-Ethyl-3-Methylimidazolium Ethylsulfate and its mixtures with water Aiche Annual Meeting, Conference Proceedings. |
0.773 |
|
| 2008 |
Maginn EJ, Dixon JK, Mindrup E, Shi W, Brennecke JF, Schneider WF. Evaluation of ionic liquids as novel post-combustion carbon dioxide capture solvents 2008 Aiche Spring National Meeting, Conference Proceedings. |
0.505 |
|
| 2008 |
Maginn EJ, Dixon JK, Mindrup E, Shi W, Brennecke JF, Schneider WF. 68F evaluation of ionic liquids as novel post-combustion carbon dioxide capture solvents Liaison Functions Conference, Presentations At the 2008 Aiche Spring National Meeting. 66. |
0.483 |
|
| 2007 |
Shi W, Maginn EJ. Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations. Journal of Chemical Theory and Computation. 3: 1451-63. PMID 26633216 DOI: 10.1021/Ct7000039 |
0.409 |
|
| 2007 |
Jayaraman S, Maginn EJ. Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride. The Journal of Chemical Physics. 127: 214504. PMID 18067361 DOI: 10.1063/1.2801539 |
0.655 |
|
| 2007 |
Maginn EJ. Atomistic simulation of the thermodynamic and transport properties of ionic liquids. Accounts of Chemical Research. 40: 1200-7. PMID 17953449 DOI: 10.1021/Ar700163C |
0.49 |
|
| 2007 |
Kelkar MS, Maginn EJ. Calculating the enthalpy of vaporization for ionic liquid clusters. The Journal of Physical Chemistry. B. 111: 9424-7. PMID 17658744 DOI: 10.1021/Jp073253O |
0.789 |
|
| 2007 |
Strasser D, Goulay F, Kelkar MS, Maginn EJ, Leone SR. Photoelectron spectrum of isolated ion-pairs in ionic liquid vapor. The Journal of Physical Chemistry. A. 111: 3191-5. PMID 17411023 DOI: 10.1021/Jp071323L |
0.771 |
|
| 2007 |
Kelkar MS, Maginn EJ. 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. The Journal of Physical Chemistry. B. 111: 4867-76. PMID 17408255 DOI: 10.1021/Jp0686893 |
0.8 |
|
| 2007 |
Nyman M, Larentzos JP, Maginn EJ, Welk ME, Ingersoll D, Park H, Parise JB, Bull I, Bonhomme F. Experimental and theoretical methods to investigate extraframework species in a layered material of dodecaniobate anions. Inorganic Chemistry. 46: 2067-79. PMID 17298051 DOI: 10.1021/Ic061454L |
0.747 |
|
| 2007 |
Novak BR, Maginn EJ, McCready MJ. Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.085413 |
0.779 |
|
| 2007 |
Larentzos JP, Schneider WF, Maginn EJ. Transferable force field for water adsorption in cation-exchanged titanosilicates Industrial and Engineering Chemistry Research. 46: 5754-5765. DOI: 10.1021/Ie070276G |
0.759 |
|
| 2007 |
Kelkar MS, Rafferty JL, Maginn EJ, Ilja Siepmann J. Prediction of viscosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation Fluid Phase Equilibria. 260: 218-231. DOI: 10.1016/J.Fluid.2007.06.033 |
0.793 |
|
| 2007 |
Nyman M, Larentzos JP, Maginn EJ, Welk ME, Ingersoll D, Park H, Parise JB, Bull I, Bonhomme F. Experimental and Theoretical Methods to Investigate Extraframework Species in a Layered Material of Dodecaniobate Anions. Cheminform. 38. DOI: 10.1002/chin.200723021 |
0.686 |
|
| 2007 |
Shi W, Maginn EJ. Continuous fractional component Monte Carlo: The general biased slow-growth method for phase equilibrium simulations 2007 Aiche Annual Meeting. |
0.351 |
|
| 2007 |
Morrow TI, Maginn EJ. Molecular simulation of mixtures containing imidazolium- and pyridinium-based ionic liquids and 1-butanol Acs Symposium Series. 975: 102-125. |
0.838 |
|
| 2007 |
Anderson JL, Dixon JK, Shi W, Wilbanks KE, Maginn EJ, Brennecke JF. Ionic liquids as absorption media for pure and mixed gas capture 2007 Aiche Annual Meeting. |
0.502 |
|
| 2006 |
Morrow TI, Maginn EJ. Isomolar-semigrand ensemble molecular dynamics: application to vapor-liquid equilibrium of the mixture methane/ethane. The Journal of Chemical Physics. 125: 204712. PMID 17144728 DOI: 10.1063/1.2363972 |
0.825 |
|
| 2006 |
Cadena C, Maginn EJ. Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 18026-39. PMID 16956294 DOI: 10.1021/Jp0629036 |
0.71 |
|
| 2006 |
Anderson JL, Dixon JK, Maginn EJ, Brennecke JF. Measurement of SO2 solubility in ionic liquids Journal of Physical Chemistry B. 110: 15059-15062. PMID 16884216 DOI: 10.1021/Jp063547U |
0.573 |
|
| 2006 |
Eike DM, Maginn EJ. Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene. The Journal of Chemical Physics. 124: 164503. PMID 16674142 DOI: 10.1063/1.2188400 |
0.791 |
|
| 2006 |
Crosthwaite JM, Muldoon MJ, Aki SN, Maginn EJ, Brennecke JF. Liquid phase behavior of ionic liquids with alcohols: experimental studies and modeling. The Journal of Physical Chemistry. B. 110: 9354-61. PMID 16671755 DOI: 10.1021/Jp060201A |
0.571 |
|
| 2006 |
Cadena C, Zhao Q, Snurr RQ, Maginn EJ. Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 2821-32. PMID 16471891 DOI: 10.1021/Jp056235K |
0.754 |
|
| 2006 |
Couling DJ, Bernot RJ, Docherty KM, Dixon JK, Maginn EJ. Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure-property relationship modeling Green Chemistry. 8: 82-90. DOI: 10.1039/B511333D |
0.35 |
|
| 2006 |
Crosthwaite JM, Muldoon MJ, Aki SNVK, Maginn EJ, Brennecke JF. Liquid phase behavior of ionic liquids with alcohols: Experimental studies and modeling Journal of Physical Chemistry B. 110: 9354-9361. DOI: 10.1021/jp060201a |
0.499 |
|
| 2006 |
Anderson JL, Dixon JK, Maginn EJ, Brennecke JF. Ionic liquids as absorption media for Co2 capture Aiche Annual Meeting, Conference Proceedings. |
0.514 |
|
| 2006 |
Maginn EJ, Brennecke JF, Anderson JL, Dixon JK. Design and evaluation of ionic liquids for post-combustion CO2 capture 2006 Afs Fall Topical Conference: Separations Processes For the Power Generation Industry. |
0.494 |
|
| 2006 |
Cushman BM, Kovar RF, Choppy K, Maginn EJ, Brennecke JF, Saka N. High temperature ionic liquid lubricants for aircraft turbine engines International Sampe Symposium and Exhibition (Proceedings). 51. |
0.466 |
|
| 2005 |
Shah JK, Maginn EJ. Monte Carlo simulations of gas solubility in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate. The Journal of Physical Chemistry. B. 109: 10395-405. PMID 16852260 DOI: 10.1021/Jp0442089 |
0.712 |
|
| 2005 |
Anthony JL, Anderson JL, Maginn EJ, Brennecke JF. Anion effects on gas solubility in ionic liquids. The Journal of Physical Chemistry. B. 109: 6366-74. PMID 16851709 DOI: 10.1021/Jp046404L |
0.759 |
|
| 2005 |
Kelkar MS, Maginn EJ. Rapid shear viscosity calculation by momentum impulse relaxation molecular dynamics. The Journal of Chemical Physics. 123: 224904. PMID 16375507 DOI: 10.1063/1.2131060 |
0.753 |
|
| 2005 |
Bonhomme F, Larentzos JP, Alam TM, Maginn EJ, Nyman M. Synthesis, structural characterization, and molecular modeling of dodecaniobate keggin chain materials. Inorganic Chemistry. 44: 1774-85. PMID 15762704 DOI: 10.1021/Ic048847+ |
0.728 |
|
| 2005 |
Morrow TI, Maginn EJ. Isomolar semigrand ensemble molecular dynamics: development and application to liquid-liquid equilibria. The Journal of Chemical Physics. 122: 54504. PMID 15740336 DOI: 10.1063/1.1839172 |
0.825 |
|
| 2005 |
Eike DM, Brennecke JF, Maginn EJ. Toward a robust and general molecular simulation method for computing solid-liquid coexistence. The Journal of Chemical Physics. 122: 14115. PMID 15638650 DOI: 10.1063/1.1823371 |
0.826 |
|
| 2005 |
Eike DM, Brennecke JF, Maginn EJ. Toward a robust and general molecular simulation method for computing solid-liquid coexistence Journal of Chemical Physics. 122. DOI: 10.1063/1.1823371 |
0.821 |
|
| 2005 |
Anthony JL, Anderson JL, Maginn EJ, Brennecke JF. Anion effects on gas solubility in ionic liquids Journal of Physical Chemistry B. 109: 6366-6374. DOI: 10.1021/jp0464041 |
0.51 |
|
| 2005 |
Crosthwaite JM, Aki SNVK, Maginn EJ, Brennecke JF. Liquid phase behavior of imidazolium-based ionic liquids with alcohols: Effect of hydrogen bonding and non-polar interactions Fluid Phase Equilibria. 228: 303-309. DOI: 10.1016/J.Fluid.2004.07.014 |
0.565 |
|
| 2005 |
Bonhomme F, Larentzos JP, Alam TM, Maginn EJ, Nyman M. Synthesis, Structural Characterization, and Molecular Modeling of Dodecaniobate Keggin Chain Materials. Cheminform. 36. DOI: 10.1002/chin.200523021 |
0.69 |
|
| 2005 |
Larentzos JP, Maginn EJ. Molecular modeling of crystalline silicotitanate and polyoxoniobate ion exchangers Aiche Annual Meeting, Conference Proceedings. 7792. |
0.757 |
|
| 2005 |
Cadena C, Maginn EJ. Molecular dynamics study of pyridinium- And triazolium-based ionic liquids Aiche Annual Meeting, Conference Proceedings. 861. |
0.7 |
|
| 2005 |
Eike DM, Maginn EJ. Computing solid-fluid coexistence for molecular systems using a pseudo-supercritical path sampling method Aiche Annual Meeting, Conference Proceedings. 497. |
0.742 |
|
| 2005 |
Kelkar MS, Maginn EJ. Rapid shear viscosity calculation by Momentum impulse relaxation Molecular Dynamics (Mir-MD) Aiche Annual Meeting, Conference Proceedings. 10428. |
0.741 |
|
| 2005 |
Zhang H, Maginn EJ. Modeling CO2 solubility in ionic liquids using semi-grand ensemble hybrid Monte Carlo Aiche Annual Meeting, Conference Proceedings. 10502. |
0.408 |
|
| 2005 |
Larentzos JP, Bonhomme F, Nyman M, Maginn EJ. Adsorption of water in polyoxoniobate materials. a molecular simulation investigation Aiche Annual Meeting, Conference Proceedings. 1842. |
0.747 |
|
| 2005 |
Dixon JK, Muldoon MJ, Anderson JL, Brennecke JF, Maginn EJ. Tuning ionic liquids for CO2 gas absorption Aiche Annual Meeting, Conference Proceedings. 13079. |
0.501 |
|
| 2005 |
Anderson JL, Dixon JK, Muldoon MJ, Maginn EJ, Brennecke JF. Gas solubilities in tunable ionic liquids Aiche Annual Meeting, Conference Proceedings. 825. |
0.502 |
|
| 2005 |
Dixon JK, Muldoon MJ, Anderson JL, Brennecke JF, Maginn EJ. Tuning ionic liquids for CO2 gas absorption Aiche Annual Meeting, Conference Proceedings. 13079. |
0.309 |
|
| 2005 |
Crosthwaite JM, Ropel LJ, Anthony JL, Aki SNVK, Maginn EJ, Brennecke JF. Phase equilibria with gases and liquids of 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Acs Symposium Series. 901: 292-300. |
0.748 |
|
| 2005 |
Muldoon MJ, Aki SNVK, Anderson JA, Hert DG, Maginn EJ, Brennecke JF. Tailoring gas solubilities in ionic liquids 7th World Congress of Chemical Engineering, Glasgow2005, Incorporating the 5th European Congress of Chemical Engineering. 150. |
0.502 |
|
| 2004 |
Cadena C, Anthony JL, Shah JK, Morrow TI, Brennecke JF, Maginn EJ. Why Is CO2 so soluble in imidazolium-based ionic liquids? Journal of the American Chemical Society. 126: 5300-8. PMID 15099115 DOI: 10.1021/Ja039615X |
0.813 |
|
| 2004 |
Anthony JL, Aki SNVK, Maginn EJ, Brennecke JF. Feasibility of using ionic liquids for carbon dioxide capture International Journal of Environmental Technology and Management. 4: 105-115. DOI: 10.1504/Ijetm.2004.004624 |
0.783 |
|
| 2004 |
Larentzos JP, Clearfield A, Tripathi A, Maginn EJ. A molecular modeling investigation of cation and water siting in crystalline silicotitanates Journal of Physical Chemistry B. 108: 17560-17570. DOI: 10.1021/Jp047041S |
0.749 |
|
| 2004 |
Crosthwaite JM, Aki SNVK, Maginn EJ, Brennecke JF. Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols The Journal of Physical Chemistry B. 108: 5113-5119. DOI: 10.1021/Jp037774X |
0.561 |
|
| 2004 |
Cadena C, Anthony JL, Shah JK, Morrow TI, Brennecke JF, Maginn EJ. Why is CO2 so Soluble in Imidazolium-Based Ionic Liquids? Journal of the American Chemical Society. 126: 5300-5308. DOI: 10.1021/ja039615x |
0.798 |
|
| 2004 |
Eike DM, Brennecke JF, Maginn EJ. Predicting Infinite-Dilution Activity Coefficients of Organic Solutes in Ionic Liquids Industrial and Engineering Chemistry Research. 43: 1039-1048. DOI: 10.1021/Ie034152P |
0.797 |
|
| 2004 |
Shah JK, Maginn EJ. 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 Fluid Phase Equilibria. 222: 195-203. DOI: 10.1016/J.Fluid.2004.06.027 |
0.72 |
|
| 2004 |
Morrow TI, Maginn EJ. Density, local composition and diffusivity of aqueous choline chloride solutions: A molecular dynamics study Fluid Phase Equilibria. 217: 97-104. DOI: 10.1016/J.Fluid.2003.08.020 |
0.821 |
|
| 2003 |
Arya G, Chang HC, Maginn EJ. Knudsen diffusivity of a hard sphere in a rough slit pore. Physical Review Letters. 91: 026102. PMID 12906494 DOI: 10.1103/Physrevlett.91.026102 |
0.567 |
|
| 2003 |
Arya G, Chang HC, Maginn EJ. Molecular simulations of knudsen wall-slip: Effect of wall morphology Molecular Simulation. 29: 697-709. DOI: 10.1080/0892702031000103257 |
0.58 |
|
| 2003 |
Eike DM, Brennecke JF, Maginn EJ. Predicting melting points of quaternary ammonium ionic liquids Green Chemistry. 5: 323-328. DOI: 10.1039/B301217D |
0.792 |
|
| 2003 |
Brennecke JF, Anthony JL, Maginn EJ. Gas Solubilities in Ionic Liquids Cheminform. 34. DOI: 10.1002/chin.200326289 |
0.749 |
|
| 2003 |
Morrow TI, Maginn EJ. Molecular structure of various ionic liquids from gas phase ab initio calculations Acs Symposium Series. 856: 162-173. |
0.81 |
|
| 2003 |
Anthony JL, Crosthwaite JM, Hert DG, Aki SNVK, Maginn EJ, Brennecke JF. Phase equilibria of gases and liquids with 1-n-butyl-3-methylimidazolium tetrafluoroborate Acs Symposium Series. 856: 110-120. |
0.747 |
|
| 2002 |
Shah JK, Brennecke JF, Maginn EJ. Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations Green Chemistry. 4: 112-118. DOI: 10.1039/B110725A |
0.766 |
|
| 2002 |
Morrow TI, Maginn EJ. Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate Journal of Physical Chemistry B. 106: 12807-12813. DOI: 10.1021/Jp0267003 |
0.839 |
|
| 2002 |
Anthony JL, Maginn EJ, Brennecke JF. Solubilities and thermodynamic properties of gases in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate Journal of Physical Chemistry B. 106: 7315-7320. DOI: 10.1021/Jp020631A |
0.762 |
|
| 2002 |
Kioupis LI, Arya G, Maginn EJ. Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications Fluid Phase Equilibria. 200: 93-110. DOI: 10.1016/S0378-3812(02)00015-8 |
0.812 |
|
| 2002 |
Kioupis LI, Maginn EJ. Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation: I. Methodology Fluid Phase Equilibria. 200: 75-92. DOI: 10.1016/S0378-3812(02)00014-6 |
0.815 |
|
| 2002 |
Anthony JL, Maginn EJ, Brennecke JF. Gas Solubilities in 1-n-Butyl-3-methylimidazolium Hexafluorophosphate Acs Symposium Series. 818: 260-269. |
0.713 |
|
| 2001 |
Arya G, Chang HC, Maginn EJ. A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials Journal of Chemical Physics. 115: 8112-8124. DOI: 10.1063/1.1407002 |
0.598 |
|
| 2001 |
Anthony JL, Maginn EJ, Brennecke JF. Solution thermodynamics of imidazolium-based ionic liquids and water Journal of Physical Chemistry B. 105: 10942-10949. DOI: 10.1021/Jp0112368 |
0.772 |
|
| 2001 |
Arya G, Maginn EJ, Chang HC. Effect of the surface energy barrier on sorbate diffusion in A1PO4-5 Journal of Physical Chemistry B. 105: 2725-2735. DOI: 10.1021/Jp003350G |
0.596 |
|
| 2001 |
Brennecke JF, Maginn EJ. Ionic liquids: Innovative fluids for chemical processing Aiche Journal. 47: 2384-2389. DOI: 10.1002/Aic.690471102 |
0.56 |
|
| 2000 |
Arya G, Maginn EJ, Chang HC. Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation Journal of Chemical Physics. 113: 2079-2087. DOI: 10.1063/1.482019 |
0.61 |
|
| 2000 |
Macedonia MD, Moore DD, Maginn EJ, Olken MM. Adsorption studies of methane, ethane, and argon in the zeolite mordenite: Molecular simulations and experiments Langmuir. 16: 3823-3834. DOI: 10.1021/La9912500 |
0.805 |
|
| 2000 |
Kioupis LI, Maginn EJ. Impact of molecular architecture on the high-pressure rheology of hydrocarbon fluids Journal of Physical Chemistry B. 104: 7774-7783. DOI: 10.1021/Jp000966X |
0.802 |
|
| 2000 |
Macedonia MD, Maginn EJ. Impact of confinement on zeolite cracking selectivity via Monte Carlo integration Aiche Journal. 46: 2504-2517. DOI: 10.1002/Aic.690461217 |
0.785 |
|
| 1999 |
Macedonia MD, Maginn EJ. A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models Molecular Physics. 96: 1375-1390. DOI: 10.1080/00268979909483082 |
0.772 |
|
| 1999 |
Kaznessis YN, Hill DA, Maginn EJ. Molecular dynamics simulations of dielectric relaxation of concentrated polymer solutions Journal of Chemical Physics. 111: 1325-1334. DOI: 10.1063/1.479318 |
0.723 |
|
| 1999 |
Kaznessis YN, Hill DA, Maginn EJ. Dielectric relaxation of dipole-inverted polar polymers as studied by computer simulations Macromolecules. 32: 6679-6686. DOI: 10.1021/Ma990680U |
0.711 |
|
| 1999 |
Kaznessis YN, Hill DA, Maginn EJ. Concentration and Size Dependence of Dielectric Strength and Dielectric Relaxation of Polymers in Solutions of a Θ Solvent via Molecular Dynamics Simulations Macromolecules. 32: 1284-1292. DOI: 10.1021/Ma981320U |
0.736 |
|
| 1999 |
Kioupis LI, Maginn EJ. Molecular Simulation of Poly-α-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties Journal of Physical Chemistry B. 103: 10781-10790. DOI: 10.1021/Jp992399N |
0.802 |
|
| 1999 |
Kioupis LI, Maginn EJ. Rheology, dynamics, and structure of hydrocarbon blends: A molecular dynamics study of n-hexane/n-hexadecane mixtures Chemical Engineering Journal. 74: 129-146. DOI: 10.1016/S1385-8947(99)00053-4 |
0.807 |
|
| 1999 |
Macedonia MD, Maginn EJ. Pure and binary component sorption equilibria of light hydrocarbons in the zeolite silicalite from grand canonical Monte Carlo simulations Fluid Phase Equilibria. 158: 19-27. DOI: 10.1016/S0378-3812(99)00081-3 |
0.801 |
|
| 1998 |
Kaznessis YN, Hill DA, Maginn EJ. A molecular dynamics study of macromolecules in good solvents: Comparison with dielectric spectroscopy experiments Journal of Chemical Physics. 109: 5078-5088. DOI: 10.1063/1.477122 |
0.733 |
|
| 1998 |
Kaznessis YN, Hill DA, Maginn EJ. Molecular dynamics simulations of polar polymer brushes Macromolecules. 31: 3116-3129. DOI: 10.1021/Ma9714934 |
0.73 |
|
| 1997 |
Runnebaum RC, Maginn EJ. Molecular dynamics simulations of alkanes in the zeolite silicalite: Evidence for resonant diffusion effects Journal of Physical Chemistry B. 101: 6394-6408. DOI: 10.1021/Jp970774A |
0.326 |
|
| 1997 |
Gergidis L, Theodorou DN, Maginn EJ, Bell AT. Prediction of sorption and diffusion of hydrocarbons in zeolites through new, hierarchical molecular simulation techniques Acs Division of Petroleum Chemistry, Inc. Preprints. 42: 87-88. |
0.508 |
|
| 1997 |
Maginn EJ, Snurr RQ, Bell AT, Theodorou DN. Simulation of hydrocarbon diffusion in zeolites Studies in Surface Science and Catalysis. 105: 1851-1858. |
0.618 |
|
| 1996 |
Maginn EJ, Bell AT, Theodorou DN. Dynamics of Longn-Alkanes in Silicalite: A Hierarchical Simulation Approach The Journal of Physical Chemistry. 100: 7155-7173. DOI: 10.1021/Jp953200J |
0.626 |
|
| 1996 |
Maginn EJ, Bell AT, Theodorou DN. Dynamics of long n-alkanes in silicalite: A hierarchical simulation approach Journal of Physical Chemistry. 100: 7155-7173. |
0.518 |
|
| 1995 |
Maginn EJ, Bell AT, Theodorou DN. Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite As Predicted by Configurational-Bias Monte Carlo Integration The Journal of Physical Chemistry. 99: 2057-2079. DOI: 10.1021/J100007A042 |
0.644 |
|
| 1995 |
Maginn EJ, Bell AT, Theodorou DN. Sorption thermodynamics, siting, and conformation of long n-alkanes in silicalite as predicted by configurational-bias Monte Carlo integration Journal of Physical Chemistry. 99: 2057-2079. |
0.479 |
|
| 1994 |
Maginn EJ, Bell AT, Theodorou DN. Low-Occupancy Sorption Thermodynamics of Long Alkanes in Silicalite Via Molecular Simulation Studies in Surface Science and Catalysis. 84: 2099-2105. DOI: 10.1016/S0167-2991(08)63771-4 |
0.615 |
|
| 1993 |
Maginn EJ, Bell AT, Theodorou DN. Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations The Journal of Physical Chemistry. 97: 4173-4181. DOI: 10.1021/J100118A038 |
0.635 |
|
| 1993 |
Maginn EJ, Bell AT, Theodorou DN. Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations Journal of Physical Chemistry. 97: 4173-4181. |
0.49 |
|
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