Assistant Professor: Department of Chemical Sciences, IISER Berhampur, India March 2017 - present
Visiting Assistant Professor: Department of Chemical Sciences, IISER Berhampur, India Aug., 2016 – March 2017
Senior Project Scientist: Department of Chemical Engineering, IIT Kanpur, India Mar. 2015-Aug. 2016
Post-Doc.: Department of Mechanical Engineering, University of Michigan, USA May, 2011-Dec., 2014, (Advisor: Professor Donald J. Siegel)
Post-Doc: Department of Chemistry and Pharmacy, University of Sassari, Italy Apr., 2010-Apr., 2011, (Advisor: Professor Marco Masia)
PhD. : Department of Chemistry, IIT Kanpur, India Aug., 2004-Mar., 2010, (Advisor : Professor Amalendu Chandra)
MSc. : Department of Chemistry and Chemical Technology, Vidyasagar University, India 2002 - 2004
Areas: Computational, Material, and Physical Chemistry
- Gas separation and storage, energy storage, and material discovery
- Chemical sensing and optoelectronics
- Structure, dynamics, reactivity, and catalytic behavior
We explore systems of interest by employing both first-principles and classical simulation methods.
Rana, M. K.; Chandra, A., “Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions”, J. Chem. Phys. 2015, 142, 034704.
Rana, M. K.; Chandra, A., “Solvation of narrow pores of graphene-like plates in simple dipolar liquids: Wetting and dewetting behavior and solvent dynamics for varying pore width and solute-solvent interaction”, Chem. Phys. 2015, 457, 78.
Rana, M. K.; Koh, H. S.; Zuberi, H.; Siegel, D. J., “Methane Storage in Metal Substituted MOFs: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites”, J. Phys. Chem. C 2014, 118, 2929.
Rana, M. K.; Chandra, A., “Ab initio molecular dynamics study of the structure and dynamics of water near a hydrophobic graphene sheet”, J. Chem. Phys. 2013, 138, 204702.
Rana, M. K.; Koh, H. S.; Hwang, J.; Siegel, D. J., “Comparing van der Waals Density Functionals for CO2 Adsorption in Metal Organic Frameworks”, J. Phys. Chem. C 2012, 116, 16957.
Rana, M. K.; Chandra, A., “Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation shells”, J. Chem. Phys. 2012, 137, 134501.
Rana, M. K.; Chandra, A., “Solvation structure of nanoscopic hydrophobic solutes in supercritical water: Results for varying thickness of hydrophobic walls, solute-solvent interaction and solvent density”, Chem. Phys. 2012, 408, 28.
Rana, M. K.; Pazzona, F. G.; Suffritti, G. B.; Demontis, P.; Masia, M., “Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations”, J. Chem. Theo. Comp. 2011, 7, 1575.