| Soft-sphere continuum solvation in electronic-structure calculations G Fisicaro, L Genovese, O Andreussi, S Mandal, NN Nair, N Marzari, ... Journal of chemical theory and computation 13 (8), 3829-3845, 2017 | 89 | 2017 |
| Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions S Mandal, J Debnath, B Meyer, NN Nair The Journal of Chemical Physics 149 (14), 2018 | 26 | 2018 |
| Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping S Mandal, NN Nair The Journal of Chemical Physics 151 (15), 2019 | 17 | 2019 |
| Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions … S Mandal, V Thakkur, NN Nair Journal of Chemical Theory and Computation 17 (4), 2244-2255, 2021 | 14 | 2021 |
| Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves S Mandal, NN Nair Journal of Computational Chemistry 41 (19), 1790-1797, 2020 | 12 | 2020 |
| Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction** S Mandal, R Kar, B Meyer, NN Nair ChemPhysChem 24 (3), e202200617, 2023 | 5 | 2023 |
| Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals S Mandal, R Kar, T Klöffel, B Meyer, NN Nair Journal of Computational Chemistry 43 (9), 588-597, 2022 | 5 | 2022 |
| Dimensionality Engineering of Lead Organic Chalcogenide Semiconductors H Yang, S Mandal, YH Lee, JY Park, H Zhao, C Yuan, L Huang, M Chen, ... Journal of the American Chemical Society 145 (44), 23963-23971, 2023 | 2 | 2023 |
| Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat R Kar, S Mandal, V Thakkur, B Meyer, NN Nair Journal of Chemical Theory and Computation 19 (22), 8351-8364, 2023 | | 2023 |
| Factors Controlling Intercalation of Metal Atoms into WS2: Implications for Electronically Tunable Semiconductors K Zhu, Y Tao, S Mandal, M Chen, CW Li ACS Applied Nano Materials 6 (18), 16846-16855, 2023 | | 2023 |
| Accelerating plane-wave-based ab initio molecular dynamics by optimization of Fast-Fourier Transforms for modern HPC architectures CL Ritterhoff, T Klöffel, S Mandal, B Meyer | | |
Nisanth N. NairIndian Institute of Technology KanpurVerified email at iitk.ac.in
