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]

Home Group Publications

Dr. Bhabani Shankar Mallik
Associate Professor
Department of Chemistry
Indian Institute of Technology Hyderabad
Kandi, Sangareddy - 502285,
Telangana, India
Email: bhabani @iith.ac.in
Phone: +91 40 2301 7051

Associate Professor (Since 04/2017)
IIT Hyderabad
Assistant Professor(10/2011-03/2017)
IIT Hyderabad
Post-Doctoral Associate(10/2008-09/2011)
University of Minnesota at Minneapolis &
University of Notre Dame, USA
PhD(2009)
IIT Kanpur

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:

Mechanistic insights into catalytic reactions in aqueous solution

Electrolytes of alkali ion batteries

Ultrafast physical chemistry: Spectral diffusion

Ionic liquids as solvents for bio-solvation

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

Latest/Selected publications: [ Complete list from Google scholar ]

		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

		Sohag Biswas, Teesta Dasgupta and Bhabani S. Mallik
		Proton transfer from water to ketyl radical anion: Assessment of critical size of hydrated cluster and free energy barrier in solution from first principles simulations Chemical Physics, 2016, 477, 46 DOI: 10.1016/j.chemphys.2016.08.022

		Sohag Biswas and Bhabani S. Mallik
		Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide Journal of Chemical Enggineering & Data, 2014, 59, 3250 DOI: 10.1021/je5002544

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 5250: Chemical bonding and molecular symmetry
- CY 1031: Dynamics of chemical systems (2 credits)
- CY 1020: Dynamics of chemical systems (1 credit)

Field / Discipline: Computational and Theoretical Chemistry

Research projects:

Latest/Selected publications: [ Complete list from Google scholar ]

Teaching: