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Neeraj Rai, Ph.D. - Publications

Affiliations: 
2009 Chemical Physics University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Physical Chemistry
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29 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
2020 Huda MM, Rai N. Probing Early-Stage Aggregation of Low Molecular Weight Gelator in an Organic Solvent. The Journal of Physical Chemistry. B. PMID 32105082 DOI: 10.1021/Acs.Jpcb.9B11865  0.324
2020 Bonita Y, Jain V, Geng F, O’Connell TP, Ramos NX, Rai N, Hicks JC. Hydrogenation of cinnamaldehyde to cinnamyl alcohol with metal phosphides: Catalytic consequences of product and pyridine doping Applied Catalysis B-Environmental. 277: 119272. DOI: 10.1016/J.Apcatb.2020.119272  0.306
2019 Jain V, Wilson WN, Rai N. Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite. The Journal of Chemical Physics. 151: 114708. PMID 31542019 DOI: 10.1063/1.5112101  0.363
2019 Howlader MS, DuBien J, Hassan EB, Rai N, French WT. Optimization of microbial cell disruption using pressurized CO for improving lipid recovery from wet biomass. Bioprocess and Biosystems Engineering. PMID 30710227 DOI: 10.1007/S00449-019-02080-2  0.302
2019 Venkatesan SS, Huda MM, Rai N. Molecular insights into ionic liquid/aqueous interface of phosphonium based phase-separable ionic liquids Aip Advances. 9: 045115. DOI: 10.1063/1.5090775  0.433
2019 Goel H, Windom ZW, Jackson AA, Rai N. CO2 sorption in triethyl(butyl)phosphonium 2-cyanopyrrolide ionic liquid via first principles simulations Journal of Molecular Liquids. 292: 111323. DOI: 10.1016/J.Molliq.2019.111323  0.443
2018 Goel H, Rai N. Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior of Environmental Contaminants. Acs Omega. 3: 3646-3654. PMID 31458615 DOI: 10.1021/acsomega.8b00044  0.411
2018 Goel H, Ling S, Ellis BN, Taconi A, Slater B, Rai N. Predicting vapor liquid equilibria using density functional theory: A case study of argon. The Journal of Chemical Physics. 148: 224501. PMID 29907054 DOI: 10.1063/1.5025726  0.416
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  0.328
2018 Howlader MS, Venkatesan S, Goel H, Huda MM, French WT, Rai N. Solubility of CO2 in triglycerides using Monte Carlo simulations Fluid Phase Equilibria. 476: 39-47. DOI: 10.1016/J.Fluid.2018.01.003  0.44
2017 Goel H, Windom ZW, Jackson AA, Rai N. Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2. Journal of Computational Chemistry. PMID 29164642 DOI: 10.1002/Jcc.25123  0.41
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  0.371
2017 Howlader MS, French WT, Shields-Menard SA, Amirsadeghi M, Green M, Rai N. Microbial cell disruption for improving lipid recovery using pressurized CO2 : Role of CO2 solubility in cell suspension, sugar broth and spent media. Biotechnology Progress. PMID 28371463 DOI: 10.1002/Btpr.2471  0.331
2017 Howlader MS, French WT, Toghiani H, Hartenbower B, Pearson L, DuBien J, Rai N. Measurement and correlation of solubility of carbon dioxide in triglycerides The Journal of Chemical Thermodynamics. 104: 252-260. DOI: 10.1016/J.Jct.2016.09.035  0.365
2016 Goel H, Butler CL, Windom ZW, Rai N. Vapor Liquid Equilibria of Hydrofluorocarbons using Dispersion-Corrected and Nonlocal Density Functionals. Journal of Chemical Theory and Computation. PMID 27295451 DOI: 10.1021/Acs.Jctc.6B00305  0.411
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  0.34
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  0.418
2013 Rai N, Siepmann JI. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds. The Journal of Physical Chemistry. B. 117: 273-88. PMID 23205778 DOI: 10.1021/Jp307328X  0.643
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  0.429
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  0.497
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  0.47
2008 Rai N, Wagner AJ, Ross RB, Siepmann JI. Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units. Journal of Chemical Theory and Computation. 4: 136-44. PMID 26619987 DOI: 10.1021/Ct700135J  0.62
2008 Rai N, Bhatt D, Siepmann JI, Fried LE. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria. The Journal of Chemical Physics. 129: 194510. PMID 19026069 DOI: 10.1063/1.3006054  0.654
2007 Rai N, Siepmann JI. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. The Journal of Physical Chemistry. B. 111: 10790-9. PMID 17713943 DOI: 10.1021/Jp073586L  0.647
2007 Rai N, Siepmann JI, Schultz NE, Ross RB. Pressure dependence of the hildebrand solubility parameter and the internal pressure: Monte Carlo simulations for external pressures up to 300 MPa Journal of Physical Chemistry C. 111: 15634-15641. DOI: 10.1021/Jp071970C  0.581
2007 Rai N, Rafferty JL, Maiti A, Ilja Siepmann J. Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field Fluid Phase Equilibria. 260: 199-211. DOI: 10.1016/J.Fluid.2007.06.034  0.698
2005 Wick CD, Stubbs JM, Rai N, Siepmann JI. Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine. The Journal of Physical Chemistry. B. 109: 18974-82. PMID 16853443 DOI: 10.1021/Jp0504827  0.716
2005 Lubna N, Kamath G, Potoff JJ, Rai N, Siepmann JI. Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene. The Journal of Physical Chemistry. B. 109: 24100-7. PMID 16375402 DOI: 10.1021/Jp0549125  0.715
2005 Prathima N, Harini M, Rai N, Chandrashekara RH, Ayappa KG, Sampath S, Biswas SK. Thermal study of accumulation of conformational disorders in the self-assembled monolayers of C8 and C18 alkanethiols on the Au111 surface. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 2364-74. PMID 15752027 DOI: 10.1021/La048654Z  0.314
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