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.
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
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
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
Sohag Biswas, Debashree Chakraborty and and Bhabani S. Mallik