Year |
Citation |
Score |
2020 |
Kapoor U, Shah JK. Macroscopic Differentiators for Microscopic Structural Non-Ideality in Binary Ionic Liquid Mixtures. The Journal of Physical Chemistry. B. PMID 32790368 DOI: 10.1021/Acs.Jpcb.0C03740 |
0.48 |
|
2020 |
Banerjee A, Shah JK. Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid-iron porphyrin complexes. The Journal of Chemical Physics. 153: 034306. PMID 32716177 DOI: 10.1063/5.0007815 |
0.412 |
|
2019 |
Cosby T, Kapoor U, Shah JK, Sangoro JR. Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures. The Journal of Physical Chemistry Letters. PMID 31560210 DOI: 10.1021/Acs.Jpclett.9B02478 |
0.451 |
|
2019 |
Banerjee A, Shah JK. Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations. Physical Chemistry Chemical Physics : Pccp. PMID 31062770 DOI: 10.1039/C9Cp01538H |
0.371 |
|
2019 |
Kapoor U, Shah JK. Monte Carlo Simulations of Pure and Mixed Gas Solubilities of CO2 and CH4 in Nonideal Ionic Liquid–Ionic Liquid Mixtures Industrial & Engineering Chemistry Research. 58: 22569-22578. DOI: 10.1021/Acs.Iecr.9B03384 |
0.462 |
|
2019 |
Kapoor U, Banerjee A, Shah JK. Evaluation of the predictive capability of ionic liquid force fields for CH4, CO2, NH3, and SO2 phase equilibria Fluid Phase Equilibria. 492: 161-173. DOI: 10.1016/J.Fluid.2019.03.013 |
0.478 |
|
2019 |
Dhakal P, Shah JK. Recent advances in molecular simulations of ionic liquid–ionic liquid mixtures Current Opinion in Green and Sustainable Chemistry. 18: 90-97. DOI: 10.1016/J.Cogsc.2019.02.009 |
0.476 |
|
2018 |
Kapoor U, Shah JK. Molecular Origins of the Apparent Ideal CO Solubilities in Binary Ionic Liquid Mixtures. The Journal of Physical Chemistry. B. PMID 30281297 DOI: 10.1021/Acs.Jpcb.8B08223 |
0.474 |
|
2018 |
Kapoor U, Shah JK. Effect of molecular solvents of varying polarity on the self-assembly of 1-n-dodecyl-3-methylimidazolium octylsulfate ionic liquid Journal of Theoretical and Computational Chemistry. 17: 1840004. DOI: 10.1142/S0219633618400047 |
0.434 |
|
2018 |
Kapoor U, Shah JK. Thermophysical Properties of Imidazolium-Based Binary Ionic Liquid Mixtures Using Molecular Dynamics Simulations Journal of Chemical & Engineering Data. 63: 2512-2521. DOI: 10.1021/Acs.Jced.7B01028 |
0.489 |
|
2018 |
Chandran P, Shah JK. A molecular simulation approach to the computation of mutual solubility of water and organic liquids: Application to fatty acids Fluid Phase Equilibria. 472: 48-55. DOI: 10.1016/J.Fluid.2018.05.002 |
0.387 |
|
2017 |
Kapoor U, Shah JK. Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series. The Journal of Physical Chemistry. B. PMID 29202582 DOI: 10.1021/Acs.Jpcb.7B08397 |
0.404 |
|
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 |
0.7 |
|
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 |
0.782 |
|
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 |
0.776 |
|
2016 |
Kapoor U, Shah JK. Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations Industrial & Engineering Chemistry Research. 55: 13132-13146. DOI: 10.1021/Acs.Iecr.6B03314 |
0.484 |
|
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 |
0.617 |
|
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 |
0.764 |
|
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 |
0.757 |
|
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 |
0.746 |
|
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 |
0.791 |
|
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 |
0.618 |
|
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 |
0.598 |
|
2013 |
Shah JK. Molecular simulations of room temperature ionic liquids - Novel solvents for sustainable energy and environment Education Division 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 126. |
0.335 |
|
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. |
0.597 |
|
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 |
0.78 |
|
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 |
0.758 |
|
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 |
0.76 |
|
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 |
0.751 |
|
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 |
0.536 |
|
2011 |
Merchant S, Shah JK, Asthagiri D. Water coordination structures and the excess free energy of the liquid. The Journal of Chemical Physics. 134: 124514. PMID 21456683 DOI: 10.1063/1.3572058 |
0.363 |
|
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 |
0.672 |
|
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 |
0.783 |
|
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 |
0.619 |
|
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 |
0.631 |
|
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 |
0.668 |
|
2008 |
Priya MH, Shah JK, Asthagiri D, Paulaitis ME. Distinguishing thermodynamic and kinetic views of the preferential hydration of protein surfaces. Biophysical Journal. 95: 2219-25. PMID 18515399 DOI: 10.1529/Biophysj.108.133553 |
0.307 |
|
2007 |
Shah JK, Asthagiri D, Pratt LR, Paulaitis ME. Balancing local order and long-ranged interactions in the molecular theory of liquid water. The Journal of Chemical Physics. 127: 144508. PMID 17935410 DOI: 10.1063/1.2766940 |
0.422 |
|
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 |
0.661 |
|
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 |
0.758 |
|
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 |
0.745 |
|
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 |
0.665 |
|
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 |
0.636 |
|
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