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Priyadarsini, Adyasa and Mallik, Bhabani S. (2021) Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions. ACS Omega, 6 (8). pp. 5368-5378. ISSN 2470-1343
Priyadarsini, Adyasa and Mallik, Bhabani Shankar (2021) Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation. ACS Omega, 6 (12). pp. 8356-8364. ISSN 2470-1343
Priyadarsini, Adyasa and Mallik, Bhabani S. (2021) Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations. Journal of Molecular Graphics and Modelling, 103 (107818). ISSN 10933263
Priyadarsini, Adyasa and Dasari, Sathish and Mallik, Bhabani S. (2020) Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study. The Journal of Physical Chemistry A, 124 (29). pp. 6039-6049. ISSN 1089-5639
