Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study. - Tamar Ansbacher; Hemant Kumar Srivastava; Jan M. L. Martin; Avital Shurki (J. Comput. Chem., 2010)

Comparison of Computational Methods to Model DNA Minor Groove Binders. - Hemant Kumar Srivastava; Mukesh Chourasia; Devesh Kumar; G. Narahari Sastry (J. Chem. Inf. Model., 2011)

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches. - Hemant Kumar Srivastava; G. Narahari Sastry (J. Chem. Inf. Model., 2012)

Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions. - Bhaskar Sharma; Hemant Kumar Srivastava; Gaddamanugu Gayatri; Garikapati Narahari Sastry (J. Comput. Chem., 2015)

Benchmarking of different molecular docking methods for protein-peptide docking. - Piyush Agrawal; Harinder Singh; Hemant Kumar Srivastava; Sandeep Singh; Gaurav Kishore; Gajendra P. S. Raghava (BMC Bioinform., 2019)

Service Selection using Ethereum. - Hemant Kumar Srivastava; Ravi Yadav; Gaurav Baranwal (BlackSeaCom, 2021)

Rational design of pincer-nickel complexes for catalytic cyanomethylation of benzaldehyde: A systematic DFT study. - Moumita Dutta; Hemant Kumar Srivastava; Akshai Kumar (J. Comput. Chem., 2021)

Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach. - Sukanta Mondal; Gourhari Jana; Hemant Kumar Srivastava; Garikapati Narahari Sastry; Pratim Kumar Chattaraj (J. Comput. Chem., 2023)