| Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores A Sharma, S Namsani, JK Singh Molecular Simulation 41 (5-6), 414-422, 2015 | 95 | 2015 |
| Removal of heavy metal ions using a functionalized single-walled carbon nanotube: a molecular dynamics study K Anitha, S Namsani, JK Singh The Journal of Physical Chemistry A 119 (30), 8349-8358, 2015 | 77 | 2015 |
| Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study A Kommu, S Namsani, JK Singh RSC advances 6 (68), 63190-63199, 2016 | 20 | 2016 |
| Magnetite-coated boron nitride nanosheets for the removal of arsenic (V) from water RS Bangari, AK Singh, S Namsani, JK Singh, N Sinha ACS applied materials & interfaces 11 (21), 19017-19028, 2019 | 15 | 2019 |
| Enhancement of thermal energy transport across the Gold–Graphene interface using nanoscale defects: A molecular dynamics study S Namsani, JK Singh The Journal of Physical Chemistry C 122 (4), 2113-2121, 2018 | 10 | 2018 |
| Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications S Namsani, AO Yazaydin Molecular Systems Design & Engineering 3 (6), 951-958, 2018 | 10 | 2018 |
| Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation S Namsani, JK Singh Faraday discussions 186, 153-170, 2016 | 9 | 2016 |
| Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport S Namsani, S Auluck, JK Singh Applied Physics Letters 111 (16), 163903, 2017 | 7 | 2017 |
| An interaction potential to study the thermal structure evolution of a thermoelectric material: β‐Cu2Se S Namsani, B Gahtori, S Auluck, JK Singh Journal of computational chemistry 38 (25), 2161-2170, 2017 | 6 | 2017 |
| Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study P Sappidi, S Namsani, SM Ali, JK Singh The Journal of Physical Chemistry B 122 (3), 1334-1344, 2018 | 5 | 2018 |
| Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle‐PMMA from first‐principles S Namsani, NN Nair, JK Singh Journal of computational chemistry 36 (15), 1176-1186, 2015 | 5 | 2015 |
| Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale S Namsani, A Ozcan, AÖ Yazaydın Advanced Theory and Simulations 2 (11), 1900120, 2019 | 4 | 2019 |
| Potential drug candidates for SARS-CoV-2 using computational screening and enhanced sampling methods S Namsani, D Pramanik, MA Khan, S Roy, J Singh ChemRxiv, 2020 | 2 | 2020 |
| Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2 S Namsani, D Pramanik, MA Khan, S Roy, JK Singh Journal of Biomolecular Structure and Dynamics, 1-16, 2021 | | 2021 |
| Integrated docking and enhanced sampling based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors A Kumawat, S Namsani, D Pramanik, S Roy, JK Singh ChemRxiv, 2020 | | 2020 |
| Computational Design of Electric Field Responsive Metal-Organic Frameworks for Directional Flow S Namsani, B Tam, O Yazaydin 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Molecular Systems Design & Engineering N Hammond, J de Pablo | | |
Jayant K. SinghPoonam and Prabhu Goel Chair Professor, Chemical Engineering, Indian Institute of Technology KanpurVerified email at iitk.ac.in
