Methods: Classical and first principles molecular simulations
Softwares: CP2K, CPMD, Gromacs, Amber and Codes developed by our group
For PhD positions (Rolling advt):
Please contact, if you have UGC-JRF/CSIR-JRF/INSPIRE fellowship.
For semester/summer project positions:
The positions are only available from May to June. Only students in pre-final year(M.Sc.) or with fellowship are encouraged to apply.
Koteswara Rao Gorantla and Bhabani S. Mallik
Iron Complex as a Water-Oxidizing Catalyst: Free-Energy Barriers, Proton-Coupled Electron Transfer, Spin Dynamics and the Role of Water Molecules on Reaction Mechanism
J. Phys. Chem. C, 2020, 124, 205-218