Applications of molecular modeling to challenges in clean energy

 Content: 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.