Field / Discipline: Computational and Theoretical Chemistry

• Our research is aimed at an understanding of molecular and spectral diffusion processes using first principles and multiscale molecular dynamics simulations in the fields of physical chemistry and biophysics.

Methods: Classical and first principles molecular simulations Softwares: CP2K, CPMD, Gromacs, Amber and Codes developed by our group

Available JRF position in DST sponsored project:

If you are interested, please send me a brief email along with CV. Applications will be considered till the availability of suitable candidate through selection process. (One of the GATE/UGC/CSIR qualifications is mandatory and the candidate can register for PhD program)


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:

		Gaurav Kumar, Thejus R. Kartha and Bhabani S. Mallik
		Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion J. Phys. Chem C, 2018, 122, 26315 DOI:10.1021/acs.jpcc.8b06581

		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

		Sathish Dasari and and Bhabani S. Mallik
		Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3- methylimidazolium Acetate ACS Omega, 2018, 3, 8344-8354 DOI: 10.1021/acsomega.8b01231

		Sohag Biswas, Debashree Chakraborty and and Bhabani S. Mallik
		Interstitial Voids and Resultant Density of Liquid Water: A First Principles Molecular Dynamics Study ACS Omega, 2018, 3, 2010-2017 DOI: 10.1021/acsomega.7b01996

		Th. Dhileep N. Reddy and Bhabani S. Mallik
		Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids Journal of Physical Chemistry A, 2017, 121, 8097-8107 DOI: 10.1021/acs.jpca.7b05995

		Sohag Biswas and Bhabani S. Mallik
		A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion Physical Chemistry Chemical Physics, 2016,18, 29979 DOI: 10.1039/C6CP05953H

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 5240: Quantum chemistry and molecular spectroscopy
• CY 1031: Dynamics of chemical systems (2 credits)
• CY 1020: Dynamics of chemical systems (1 credit)