Applications of molecular modeling to challenges in clean energy Molecular dynamics simulation of free energy of desorption of cellohexaose from a cellulose crystal surface Ionic liquids for carbon capture : solubility computation using an implicit solvent model Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2 Characterization of CO2 behavior on rutile TiO2 (110) surface Periodic trends in 3d metal mediated CO2 activation Bio inspired molecular catalysts for hydrogen oxidation and hydrogen production Molecular modeling aspects of exploring silica properties Understanding electrocatalytic activity enhancement of bimetallic particles to ethanol electro oxidation : ethanol adsorption and decomposition on PtnM (n=6 and 9; M=Pt Ru and Sn) Combining vibrational spectroscopies with quantum chemical calculations for molecular level understanding of reaction mechanisms on catalytic surfaces Challenges and development of a multi scale computational model for photosystem I decoupled energy conversion Computational studies of the oxygen evolving complex of photosystem II and biomimetic oxomanganese complexes for renewable energy applications Atomic level modeling of organic electrolytes in lithium ion batteries