Applications of molecular modeling to challenges in clean energy
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Bibliographic Information
Applications of molecular modeling to challenges in clean energy
（ACS symposium series, 1133）
American Chemical Society, 2013 , Distributed in print by Oxford University Press, c2013
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"This book is a collection of scientific papers that were presented at a COMP division symposium at the ACS National Spring Meeting in San Diego in the spring of 2012."-- Preface
Includes bibliographical references and indexes
Contents of Works
- 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
