| Dynamics and spectral response of water molecules around tetramethylammonium cation A Biswas, A Priyadarsini, BS Mallik The Journal of Physical Chemistry B 123 (41), 8753-8766, 2019 | 27 | 2019 |
| Structural and thermophysical anomalies of liquid water: A tale of molecules in the instantaneous low-and high-density regions A Priyadarshini, A Biswas, D Chakraborty, BS Mallik The Journal of Physical Chemistry B 124 (6), 1071-1081, 2020 | 22 | 2020 |
| Structural evolution of a water oxidation catalyst by incorporation of high-valent vanadium from the electrolyte solution B Singh, YC Huang, A Priyadarsini, P Mannu, S Dey, GK Lahiri, BS Mallik, ... Journal of Materials Chemistry A 11 (29), 15906-15914, 2023 | 17 | 2023 |
| Effects of doped N, B, P, and S atoms on graphene toward oxygen evolution reactions A Priyadarsini, BS Mallik ACS omega 6 (8), 5368-5378, 2021 | 17 | 2021 |
| Thermophysical properties and angular jump dynamics of water: a comparative DFT and DFT-dispersion-based molecular dynamics study A Priyadarsini, S Dasari, BS Mallik The Journal of Physical Chemistry A 124 (29), 6039-6049, 2020 | 9 | 2020 |
| Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface A Priyadarsini, BS Mallik Journal of Computational Chemistry 42 (16), 1138-1149, 2021 | 8 | 2021 |
| Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous A Priyadarsini, BS Mallik The Journal of Physical Chemistry B 125 (27), 7527-7536, 2021 | 7 | 2021 |
| Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets A Priyadarsini, BS Mallik The Journal of Physical Chemistry B 125 (42), 11697-11708, 2021 | 5 | 2021 |
| Structure and rotational dynamics of water around hydrogen peroxide A Priyadarsini, BS Mallik Journal of Molecular Liquids 348, 118054, 2022 | 4 | 2022 |
| Site dependent catalytic water dissociation on an anisotropic buckled black phosphorus surface A Priyadarsini, BS Mallik Physical Chemistry Chemical Physics 24 (4), 2582-2591, 2022 | 3 | 2022 |
| Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation A Priyadarsini, BS Mallik ACS omega 6 (12), 8356-8364, 2021 | 3 | 2021 |
| Electrocatalytic Mechanism of Water Splitting by Ultralow Content of RuO2-supported on Fluorine-Doped Graphene Using a Constant Potential Method A Priyadarsini, BS Mallik The Journal of Physical Chemistry C 127 (37), 18350-18364, 2023 | 2 | 2023 |
| Nitrogen substitution induced lattice contraction in nickel nanoparticles for electrochemical hydrogen evolution from simulated seawater B Singh, AK Singh, A Priyadarsini, YC Huang, S Dey, T Ansari, S Shen, ... Chemical Communications 59 (40), 6084-6087, 2023 | 2 | 2023 |
| Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations A Priyadarsini, BS Mallik Journal of Molecular Graphics and Modelling 103, 107818, 2021 | 1 | 2021 |
| Ligand environment engineering of nickel single atomic sites for efficient electrochemical carbon dioxide reduction reaction MS Kim, A Priyadarsini, JH Lee, JG Bae, JY Heo, HJ Lee, S Kattel, JH Lee J. Mater. Chem. A, 2024 | | 2024 |
| Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water A Priyadarsini, BS Mallik The Journal of Physical Chemistry C 127 (5), 2544-2557, 2023 | | 2023 |
| Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reaction BS Mallik, A Priyadarsini American Chemical Society, 2021 | | 2021 |
| Amphiphilicity of Intricate Layered Graphene/g-C₃N₄ Nanosheets A Priyadarsini, BS Mallik | | 2021 |
| Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface BS Mallik, A Priyadarsini John Wiley and Sons Inc, 2021 | | 2021 |
| Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study BS Mallik, S Dasari, A Priyadarsini American Chemical Society, 2020 | | 2020 |
Bhabani S. MallikProfessor, Department of Chemistry, Indian Institute of Technology HyderabadVerified email at chy.iith.ac.in