Goel, H., Ling, S., Ellis, B. N., Taconi, A., Slater, B., & Rai, N. (2018). Predicting Vapor Liquid Equilibria Using Density Functional Theory: A Case Study of Argon. J. Chemical Physics. 148, 224501.

Baumann, A., Cheema, H., Sabuj, M. A., McNamara, L. E., Zhang, Y., Peddaouram, A., Nguyen, S. T., Watkins, D. L., Hammer, N. I., Rai, N., & Delcamp, J. H. (2018). Iodine Binding with Thiophene and Furan Based Dyes for DSCs. Physical Chemistry Chemical Physics. 20, 17859-17870.

Newcomb, K., Tiwari, S. P., Rai, N., & Maginn, E. J. (2018). A Molecular Dynamics Investigation of Actinyl-ligand Speciation in Aqueous Solution. Physical Chemistry Chemical Physics. 20, 15753-15763.

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

Goel, H., Windom, Z. W., Jackson, A., & Rai, N. (2018). Performance of Density Functionals for Modeling Vapor Liquid Equilibria of CO2 and SO2. J. Computational Chemistry. 39, 397-406.

Howlader, M. S., French, W., Toghiani, H., Hartenbower, B., Pearson, L., DuBuien, J., & Rai, N. (2016). Measurement and Correlation of Solubility of Carbon Dioxide in Triglycerides. J. Chemical Thermodynamics. Elsevier. 104, 252-260. [Document Site]

Goel, H., Butler, C. L., Windom, Z. W., & Rai, N. (2016). Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals. Journal of Chemical Theory and Computation. ACS. 12(7), 3295-3304. DOI:10.1021/acs.jctc.6b00305. [Document Site]

Tiwari, S. P., Rai, N., & Maginn, E. J. (2014). Dynamics of Actinyl Ions in Water: A Molecular Dynamics Simulation Study. Physical Chemistry Chemical Physics. RSC publishing. 16, 8060. [Document Site]

Rai, N., Siepmann, J. I., Voorhis, T. V., Slater, B., & Sprik, M. (2014). Developing First Principles Monte Carlo Methods for Phase Equilibria in the CP2K Software Suite. AIChE Annual Meeting. Atlanta, GA. [Document Site]

Venkatesan, S., Rai, N., Maerzke, K. A., & Siepmann, J. I. (2014). Structural and Transport Properties of Liquid Benzene. AIChE National Meeting. Atlanta, GA. [Document Site]

Goel, H., Venkatesan, S., Botta, D. C., & Rai, N. (2014). Octanol-Water Partition Coefficient of Trichloroethylene Via Molecular Simulations. AIChE National Meeting. Atlanta, GA. [Document Site]

Goel, H., & Rai, N. (2016). Exploring the Bulk Phase Properties and Structural Properties for CO2 and So2 Via First Principles Calculations. 2016 AIChE Annual Meeting, San Fransisco, CA.

Howlader, M. S., French, W., & Rai, N. (2016). Evaluation of Optimum Cell Disruption for Microbial Lipid Extraction Using High Pressure CO2. AIChE annul Meeting San Fransisco, CA.

Rai, N., Goel, H., Butler, C., Windom, Z., & Jackson, A. (2016). Modeling Sorption and Phase Equilibria Using CP2K Software Suite. 2016 AIChE Annual Meeting.

Jain, V., Hicks, J., & Rai, N. (2016). Elucidating Lewis Acidity of FeXMo2-XP Bimetallic Phosphide Catalyst: A Density Functional Theory Study. Southeastern Catalysis Society 15th Annual Fall Symposium, Asheville, NC.

Goel, H., Windom, Z., Butler, C., & Rai, N. (2016). Suitability of Dispersion-corrected and Nonlocal Density Functionals for Predicting Vapor-liquid Equilibra. ACS 2016 Annual Meeting, San Diego, CA.

Huda, M., & Rai, N. (2016). Molecular Dynamics Study of Self-assembly of Low Molecular Mass Organic Gelators. ACS Annual Meeting 2016, San Diego, CA.

Howlader, M. S., French, W., & Rai, N. (2015). Solubility of Carbon Dioxide in Sugar Broth, Rhodotorula Glutinis, and Spent Cell: A Preliminary Study of Cell Disruption Using High Pressure Carbon Dioxide. AIChE National Meetingh. Salt Lake City, UT: AIChE.

Goel, H., Butler, C., Windom, Z., & Rai, N. (2015). Vapor Liquid Equilibria of Hydrofluoromethanes Via First Principles Monte Carlo Simulations. AIChE Annual Meeting. Salt Lake City, UT: AIChE.

Huda, M. M., & Rai, N. (2015). Molecular Dynamics Study of Self-Assembly of Low Molecular Mass Organic Gelators. Salt Lake City, UT: AIChE.

Howlader, M. S., Rai, N., & French, W. (2015). Computation of CO2 Solubility in Triglycerides Using Monte Carlo Simulations. AIChE National Meeting. Salt Lake City, UT: AIChE.

Windom, Z. W., Goel, H., & Rai, N. (2015). Liquid Structure of Hydrofluoromethanes Using First Principles Monte Carlo Simulations. 2014 Joint Southeastern/Southwest Regional Meeting. Memphis TN: ACS.

Rai, N., & Goel, H. (2015). Vapor Liquid Equilibria of Hydrofluorocarbons via First Principles Monte Carlo Simulations. APS. San Antonio, TX: APS.

Goel, H., & Rai, N. (2014). Force Field Development of Chloroethenes. AIChE Annual Meeting. Atlanta, GA: AIChE. [Document Site]

Goel, H., & Rai, N. (2014). Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations. AIChE Annual Meeting. Atlanta, GA: AIChE. [Document Site]

Tran, C., & Rai, N. (2014). Effect of Methoxylated Groups in Sn-Beta Zeolite on Glucose Isomerization and Epimerization. Atlanta, GA: AIChE. [Document Site]

Venkatesan, S., & Rai, N. (2014). Molecular Dynamics Study to Explore Miscibility of Phosphonium Based Phase-Separable Ionic Liquids. Atlanta, GA: AICHE. [Document Site]