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Title Applications of molecular modeling to challenges in clean energy [electronic resource] / George Fitzgerald, Niranjan Govind, editors ; sponsored by the ACS Division of Computers in Chemistry
Imprint Washington, DC : American Chemical Society, 2013
book jacket
Descript 1 online resource
Series ACS symposium series ; 1133
ACS symposium series ; 1133
Note Includes bibliographical references and index
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
Description based on print version record
Link Print version: Applications of molecular modeling to challenges in clean energy 9780841228207 (DLC) 2013016570 (OCoLC)846519690
Subject Models, Molecular
Renewable Energy
Renewable energy sources -- Research -- Congresses
Renewable energy sources -- Molecular aspects -- Congresses
Renewable energy sources -- Computer simulation -- Congresses
Electronic books. local
Alt Author Fitzgerald, George Benedict
Govind, Niranjan
American Chemical Society. Division of Computers in Chemistry
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