Dr. Bhabani S. Mallik, Department of Chemistry, IIT Hyderabad, Research Areas: Water, Aqueous Solutions, Non-aqueous solutions, Vibrational Spectral Diffusion, Ionic Liquids, Hydrogen bond dynamics, Hydrogen life time, Residence time, CO2 Capture, Designing Ionic Liquid, Melting Point Prediction, Geochemistry, Atmopheric Chemistry, First Principle Molecular Dynamics, CP2K, CPMD

Molecular Dynamics Group
[Multiscale Simulation and Spectral Dynamics of Complex Systems]

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Dr. Bhabani Shankar Mallik
Associate Professor
Department of Chemistry
Office: Academic Block C/501
IIT Hyderabad
Kandi, Sangareddy - 502285,
Telangana, India
Email: bhabani @iith.ac.in
Phone: +91 40 2301 7051

Associate Professor(Current)
IIT Hyderabad
Assistant Professor
IIT Hyderabad
Post-Doctoral Associate
University of Minnesota at Minneapolis &
University of Notre Dame, USA
PhD
IIT Kanpur

I am continuously looking for interested and motivated PhD students to join my research group. If you are interested, please send me a brief email stating your research interests. However, you have to apply online; During online application, please mention "Computational Chemistry " as the first preferred area.

http://www.iith.ac.in/phdadmissions/

If you are interested, please send me a brief email stating your research interests along with CV. Applications will be considered till the availability of suitable candidate through selection process.

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.

Research projects:

Electrolytes for energy storage applications

Ionic liquids as solvents for bio-solvation

Materials for alternate energy sources

Self-association and organic electronics

Ultrafast spectroscopy

Methods: Classical and first principles molecular simulations
Softwares: CPMD, CP2K, Gromacs, Amber, Gaussian09, Codes developed by our group

Few snapshots:

		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

		Th. Dhileep N. Reddy and Bhabani S. Mallik
		Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization Physical Chemistry Chemical Physics, 2017, 19, 10358-10370 DOI: 10.1039/C6CP08884H

		Sohag Biswas and Bhabani S. Mallik
		Time-dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform Physical Chemistry Chemical Physics, 2017, 19, 9912-9922 DOI: 10.1039/C7CP00412E

		Sohag Biswas and Bhabani S. Mallik
		Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations ChemistrySelect, 2017, 2, 74 DOI: 10.1039/slct.201601391

		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)

Field / Discipline: Computational and Theoretical Chemistry

Research projects:

Few snapshots:

Teaching: