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Title Applications of molecular modeling to challenges in clean energy / George Fitzgerald, editor, Niranjan Govind, editor ; sponsored by the ACS Division of Computers in Chemistry
Published Washington, DC : American Chemical Society, ©2013
Online access available from:
American Chemical Society Symposium Series ebook    View Resource Record  


Description 1 online resource (xi, 245 pages) : illustrations (some color)
Series ACS symposium series ; 1133
ACS symposium series ; 1133
Contents 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
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Renewable energy sources -- Computer simulation -- Congresses.
Renewable energy sources -- Molecular aspects -- Congresses.
Renewable energy sources -- Research -- Congresses.
Models, Molecular.
Renewable Energy.
Genre/Form Conference papers and proceedings.
Form Electronic book
Author Fitzgerald, George Benedict, editor
Govind, Niranjan, editor
American Chemical Society. Division of Computers in Chemistry, sponsor
LC no. 2013016570
ISBN 0841228205 (alkaline paper)
0841228213 (electronic bk.)
9780841228207 (alkaline paper)
9780841228214 (electronic bk.)