Jindal K. Shah, Ph.D. - Publications

Affiliations: 
2005 University of Notre Dame, Notre Dame, IN, United States 
Area:
Chemical Engineering

28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  1
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  1
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  1
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  0.48
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  1
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  1
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  1
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  1
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  1
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.  1
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.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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