| Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study B Chettri, PK Patra, Lalmuanchhana, Lalhriatzuala, S Verma, BK Rao, ... International Journal of Quantum Chemistry 121 (16), e26680, 2021 | 29 | 2021 |
| Density functional study on hybrid h-BN/graphene atomic chains V Thakur, N Kumar, ML Verma, AK Choubey, S Verma, B Chettri, ... Physica E: Low-dimensional Systems and Nanostructures 124, 114316, 2020 | 11 | 2020 |
| Density functional study on hybrid graphene/h-BN 2D sheets V Thakur, N Kumar, BK Rao, ML Verma, HD Sahu, S Verma, AK Choubey Physica E: Low-dimensional Systems and Nanostructures 133, 114812, 2021 | 10 | 2021 |
| First principles study of breaking energy and mechanical strength of Kevlar-29 H Verma, BK Rao, ML Verma, J Chauhan Bulletin of Materials Science 42, 1-5, 2019 | 9 | 2019 |
| First principle study of PEO-AgI polymer systems BK Rao, ML Verma Chemical Physics Letters 679, 176-180, 2017 | 8 | 2017 |
| Modeling of Ag+ mobility in AgI by space charge depolarization process ML Verma, BK Rao Ionics 17 (4), 323-329, 2011 | 8 | 2011 |
| First principle study of 0.75 AgI: 0.25 AgCl: a density functional approach BK Rao, ML Verma Chemical Physics Letters 661, 157-160, 2016 | 7 | 2016 |
| Ab initio study of mechanical strength of solid polymer electrolyte (PEO) 5LiClO4 ML Verma, BK Rao, R Singh, D Banchor, HD Sahu Ionics 23 (10), 2715-2720, 2017 | 6 | 2017 |
| Structural, electronic and optical properties of In2O3: a density functional study O Verma, MR Meshram, AK Mishra, ML Verma, BK Rao Optical and Quantum Electronics 52, 1-10, 2020 | 4 | 2020 |
| Modeling of ionic diffusion by space charge depolarization MLVBK Rao Ionics 20 (5), 697-701, 2014 | 4 | 2014 |
| Interaction of PEO with LiI/NaI: a density functional approach BK Rao, R Singh, ML Verma Polymer Bulletin 78, 1441-1452, 2021 | 3 | 2021 |
| Site specific interactions of amino acids with (ZnO) 12 cluster: Density functional approach BK Rao Journal of Biomolecular Structure and Dynamics 40 (23), 13325-13333, 2023 | 2 | 2023 |
| Structural and electronic properties of 2D-activated carbon sheet R Kumar, A Kumar, BK Rao, AK Srivastava, ML Verma, N Misra Carbon Letters 31, 483-488, 2021 | 2 | 2021 |
| Modeling of ionic charge density BKRML Verma Chemical Physics 478, 87-90, 2016 | 2* | 2016 |
| First principle study of activated carbon sheath: a density functional approach R Kumar, A Kumar, N Misra, B Keshav Rao, ML Verma Proceedings of the first international conference on advances in …, 2019 | 1 | 2019 |
| Structural, electronic and transport properties of X3SnC (X= Cr/Mn/Cu) electrodes—first principle approach R Singh, B Keshav Rao, ML Verma Ionics 24 (9), 2681-2688, 2018 | 1 | 2018 |
| Ab initio study of ionic nature of 0.75AgI:0.25AgCl BKR Mohan L. Verma Solid State Ionics 310, 56-61, 2017 | 1 | 2017 |
| Boron-doped graphene topological defects: unveiling high sensitivity to NO molecule for gas sensing applications BK Rao, TLG Cabral, DC de Melo Rodrigues, FAL de Souza, WL Scopel, ... Physical Chemistry Chemical Physics 26 (5), 4466-4473, 2024 | | 2024 |
| Induced magnetic states upon electron-hole injection at B and N sites of hexagonal Boron Nitride bilayer: A DFT study B Chettri, PK Patra, L Chhana, L Zuala, S Verma, B Rao, M Verma, ... Authorea Preprints, 2021 | | 2021 |
| Density functional study on Ag8-xCuxI8 (0≤ x≤ 8) ML Verma, R Singh, V Thakur, N Kumar, BK Rao Physica B: Condensed Matter 604, 412668, 2021 | | 2021 |
