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Equal contribution; Undergradute student; * Corresponding Author



[1.] V. Jain, Y. Bonita, A. Brown, A. Taconi, J. C. Hicks, and N. Rai*. Mechanistic Insights into Hydrodeoxygenation of Phenol on Bimetallic Phosphide Catalysts Cat. Sci. Tech,  accepted, (2018). 


[2.] M. S. Howlader, N. Rai, and W. T. French*. Improving the lipid recovery from wet oleaginous microorganisms using different pretreatment techniques Bioresource Technology J. Bioresource Tech.,  accepted, (2018). 


[3.] H. Goel, S. Ling, B. N. Ellis, A. Taconi, B. Slater, and N. Rai*. Predicting Vapor Liquid Equilibria using Density Functional Theory: A Case Study of Argon J. Chem. Phys.,  148, 224501 (2018).  PDF


[4.] A. Baumann, H. Cheema, M. A. Sabuj, L.E. McNamara, Y. Zhang, A. Peddapuram, S. T. Nguyen, D. Watkins, N. Hammer, N. Rai, and J. Delcamp*. Iodine Binding with Thiophene and Furan Based Dyes for DSCs Phys. Chem. Chem. Phys.,   accepted (2018). 


[5.] H. Goel, and N. Rai*. Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior of Environmental Contaminants ACS Omega,  3, 3646-3654 (2018).  PDF


[6.] M. S. Howlader, S. Venkatesan, H. Goel, M. M. Huda, W. T. French*, and N. Rai*. Solubility of CO2 in Triglycerides using Monte Carlo Simulations Fluid Phsae Equil.,   accepted (2018). 


[7.] K. Newcomb, S. P. Tiwari, N. Rai, and E. J. Maginn*. A Molecular Dynamics Investigation Of Actinyl-Ligand Speciation In Aqueous Solution Phys. Chem. Chem. Phys.,   accepted (2018). 


[8.] H. Goel, Z. W. Windom, A. A. Jackson and N. Rai*. Performance of Density Functionals for Modeling Vapor Liquid Equilibria of CO2 and SO2 , J. Comput. Chem.,  39, 397-406 (2018).  PDF 


[9.] H. Goel, Z. W. Windom, C. L. Butler and N. Rai*. Phase Equilibria and Condensed Phase Properties of Fluorinated Alkanes via First Principles Simulations, Chemistry Select,  2, 11969-11976 (2017).  PDF


[10.] S. M. Hashemnejad, M. M. Huda, N. Rai*, and S. Kundu*. Molecular Insights into Gelation of di- Fmoc-L-lysine in Organic Solvent-Water Mixtures, ACS Omega, 2, 1864-1874 (2017).  PDF


[11.] D. Rensel, J. Kim, V. Jain, Y. Bonita, N. Rai* and J. Hicks*. Composition-Directed FeXMo2−X P Bimetallic Catalysts for Hydrodeoxygenation Reactions, Catal. Sci. Tech., 7, 1857-1867 (2017).  PDF


[12.] J. K Shah, E. Marin-Rimoldi, R. Mullen, B. Keene, S. Khan, A. Paluch, N. Rai, L. Romanielo, T. Rosch, and E. J. Maginn*. Cassandra: An Open Source Monte Carlo Package for Molecular Simulation, J. Comput. Chem., 38, 1727-1739 (2017).  PDF


[13.] M. S. Howlader, W. T. French*, S. Shields-Menard, M. Amirsadeghi, M. Green, and N. Rai*. Microbial cell disruption for improving lipid recovery using pressurized CO2: role of CO2 solubility in cell suspension, sugar broth and spent media, J. Biotechnol. Progress, 33, 737-748 (2017).  PDF


[14.] M. S. Howlader, W. T. French*, H. Toghiani, B. Hartenbower, L. Pearson, J. DuBien, and N. Rai*. Measurement and correlation of solubility of carbon dioxide in triglycerides. J. Chem. Thermo., 104, 252 (2017).  PDF


[15.] H. Goel, C. L. Butler, Z. W. Windom, and N. Rai*. Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals. J. Chem. Theory Comput., 12, 3295 (2016).  PDF


[16.] S. P. Tiwari, N. Rai, and E. J. Maginn*. Dynamics of Actinyl Ions in Water: A Molecular Dynamics Simulation Study, Phys. Chem. Chem. Phys., 16, 8060 (2014).  PDF


[17.] N. Rai, S. Caratzoulas, and D. G. Vlachos*. Role of Silanol Group in Sn-Beta Zeolite for Glucose Isomerization and Epimerization Reactions, ACS Catal., 3, 2294 (2013).  PDF


[18.] V. Pomogaev, S. P. Tiwari, N. Rai, G. S. Goff, W. Runde, W. F. Schneider, and E. J. Maginn. Development and Application of Effective Potentials for UO2n+, NpO2n+, PuO2n+, AmO2n+ (n = 1, 2) Ions with Water, Phys. Chem. Chem. Phys. 15, 15954 (2013). PDF


[19.] N. Rai, and J. I. Siepmann. Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds. J. Phys. Chem. B, 119, 273 (2013).  PDF


[20.] N. Rai, and E. J. Maginn. Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects. J. Phys. Chem. B. 116, 10885 (2012). PDF


[21.] N. Rai, and E. J. Maginn. Critical Behaviour and Vapour-Liquid Coexistence of 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)amide Ionic Liquids  via Monte Carlo Simulations, Faraday Discuss., 154, 53(2012).  PDF


[22.] N. Rai, and E. J. Maginn. Vapor-liquid coexistence and critical behavior of ionic liquids via molecular simulations. J. Phys. Chem. Lett. 2, 1439 (2011). PDF


[23.] N. Rai, D. Bhatt, J. I. Siepmann, and L. E. Fried. Monte Carlo Simulation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and Temperature Effects for the Solid Phase and Vapor-Liquid Phase Equilibria. J. Chem. Phys. 129, 194510 (2008). PDF


[24.] N. Rai, A. J. Wagner, R. B. Ross, and J. I. Siepmann. Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units. J. Chem. Theor. Comput., 4, 136 (2008).  PDF


[25.] N. Rai, and J. I. Siepmann. Transferable Potentials for Phase Equilibria. 9. Explicit-Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds. J. Phys. Chem. B, 111, 10790 (2007). PDF


[26.] N. Rai, J. L. Rafferty, A. Maiti, and J. I. Siepmann. 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 Equilibr., 260, 199 (2007).  PDF


[27.] N. Rai, J. I. Siepmann, N. E. Schultz, and R. B. Ross. Pressure Dependence of the Hildebrand Solubility Parameter and the Internal Pressure: Monte Carlo Simulations for External Pressures up to 300 MPa. J. Phys. Chem. C, 111, 15634 (2007). PDF


[28.] C. D. Wick, J. M. Stubbs, N. Rai, and J. I. Siepmann. Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine and Pyrimidine. J. Phys. Chem. B, 109, 18974 (2005). PDF


[29.] N. Lubna, G. Kamath, J. J. Potoff, N. Rai, and J. I. Siepmann. Transferable Potentials for Phase Equilibria. 8. United Atom Description for Thiols, sulfides, disulfides, and thiophene. J. Phys. Chem. B, 109, 24100 (2005). PDF


[30.] N. Pratima, M. Harini, N. Rai, R. H. Chandrashekara, K. G. Ayappa, S. Sampath, and S. K. Biswas. Thermal study of accumulation of conformational disorders in self assembled monolayers C8 and C18 alkanethiols on the Au(111) surface. Langmuir, 21, 2364 (2005). PDF