Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles. - Sadanandam Namsani; Nisanth N. Nair; Jayant K. Singh (J. Comput. Chem., 2015)

HiPC 2016 Workshop 3: Workshop on High Performance Computing and Big Data in Molecular Engineering (HBME). - Martin Thomas Horsch; Colin W. Glass; Philipp Neumann; Jayant K. Singh (HiPC Workshops, 2016)

An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2Se. - Sadanandam Namsani; Bhasker Gahtori; Sushil Auluck; Jayant K. Singh (J. Comput. Chem., 2017)

d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations. - Rohit Goswami; Amrita Goswami; Jayant K. Singh (J. Chem. Inf. Model., 2020)

Building Unit Extractor for Metal-Organic Frameworks. - Prosun Halder; Prerna; Jayant K. Singh (J. Chem. Inf. Model., 2021)

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway. - Debabrata Pramanik; Aiswarya B. Pawar; Sudip Roy 003; Jayant K. Singh (J. Comput. Chem., 2022)

Design of an adaptive winner takes all circuit explaining features of binocular rivalry in visual brain. - Jayant K. Singh; Garima Kapur (Integr., 2023)