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The Journal of Physical Chemistry. A|April 24, 2023
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics SimulationsKoteswara Rao Gorantla, Bhabani S MallikThe Journal of Physical Chemistry. B|October 28, 2025
Thermophysical and Dynamics Perspective of Ions and Microstructures in Binary Salt K-Ion Battery ElectrolytesRitesh G Nayak, Bhabani S MallikPhysical Chemistry Chemical Physics : PCCP|October 15, 2025
Decomposition dynamics of peroxide by a redox mediator-anchored doped graphene catalyst in a Li-O2 batteryBibhuti Bhusan Behera, Bhabani S MallikThe Journal of Physical Chemistry. B|October 15, 2025
Cage and Microheterogeneity Dynamics Control Ionic Transport in Ionic Liquid-Based K-Ion Battery ElectrolytesRitesh G Nayak, Bhabani S MallikThe Journal of Physical Chemistry. A|June 22, 2026
Nitro-Induced Electronic Tuning and Intermediate Stabilization for Enhanced Solution-Phase Reactions in Li-O2 BatteriesBibhuti Bhusan Behera, Bhabani S MallikThe Journal of Physical Chemistry. B|October 23, 2025
Thermophysical Properties and Dynamics of Solvation Structures Formed in Fluorinated Lithium-Ion Electrolytes with AdditivesRitesh G Nayak, Bhabani S MallikThe Journal of Physical Chemistry. A|January 3, 2023
Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper-Bipyridine ComplexKoteswara Rao Gorantla, Bhabani S MallikThe Journal of Physical Chemistry. A|July 20, 2021
Mechanistic Insight into the O2 Evolution Catalyzed by Copper Complexes with Tetra- and Pentadentate LigandsKoteswara Rao Gorantla, Bhabani S MallikThe Journal of Physical Chemistry. A|January 18, 2020
Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic EntitiesKoteswara Rao Gorantla, Bhabani S MallikThe Journal of Physical Chemistry. B|June 25, 2021
Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-Based Li-Ion Battery ElectrolytesThejus R Kartha, Bhabani S MallikPageof 191