Field / Discipline: Computational and Theoretical Chemistry

• The aim of our research is to understand atomistic processes of few diversified systems using first principles and multiscale molecular dynamics simulations.

  • Alkali-ion battery: Design of electrolytes
    • J. Phys. Chem. C, 2019,123, 25015
    • J. Phys. Chem. C, 2018, 122, 26315
  • Water splitting - OER and HER catalyzed by transion metal complexes
    • J. Phys. Chem. C, 2020, 124, 205
  • Bond activation in organometalic chemistry
    • Org. Biomol. Chem. 2018, 16, 5113
    • Eur. J. Org. Chem. 2018, 24, 3180
  • Chemical utilization of CO₂
    • J. Phys. Chem. A, 2020, accepted
  • Ionic mixtures and metal complexes - 2D-IR Spectroscopy
    • J. Phys. Chem. B, 2019, 123, 8753
    • J. Phys. Chem. B, 2019, 123, 2135
  • Alternate solvents for biomolecular solvation
    • J. Phys. Chem. B, 2018, 122, 9635

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.

Few snapshots:

		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 DOI:10.1021/acs.jpcc.9b10378

		Thejus R. Kartha and Bhabani S. Mallik
		Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance J. Mol. Liq., 2020, 302, 112536 DOI:10.1016/j.molliq.2020.112536

		Aashish Tsunduru and Bhabani S. Mallik
		Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase J. Phys. Chem. C, 2019, 123, 25015 DOI:10.1021/acs.jpcc.9b041608

		Aritri Biswas, Adyasa Priyadarsini and Bhabani S. Mallik
		Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation J. Phys. Chem. B, 2019, 123, 8753 DOI: 10.1021/acs.jpcb.9b05466

		Sathish Dasari and Bhabani S. Mallik
		Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations J. Phys. Chem. B, 2018, 122, 9635 DOI: 10.1021/acs.jpcb.8b05778

Teaching:

• CY 8xxx: Modern simulation methods
• CY 7250: Molecular modelling of complex chemical systems
• CY 6220: Physical methods in chemistry
• CY 6230: Principles of quantum chemistry
• CY 5250: Chemical binding and Molecular symmetry
• CY 5240: Quantum chemistry and molecular spectroscopy
• CY 1031: Dynamics of chemical systems (2 credits)
• CY 1020: Dynamics of chemical systems (1 credit)