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" Applications of molecular modeling to challenges in clean energy "
George Fitzgerald, editor, Niranjan Govind, editor ; sponsored by the ACS Division of Computers in Chemistry.
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BL
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| Record Number
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606992
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dltt
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| Title & Author
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Applications of molecular modeling to challenges in clean energy\ George Fitzgerald, editor, Niranjan Govind, editor ; sponsored by the ACS Division of Computers in Chemistry.
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| Publication Statement
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Washington, DC :: American Chemical Society,, c2013.
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| Series Statement
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ACS symposium series ;; 1133.
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1 online resource (xi, 245 pages) :: illustrations (some color).
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| ISBN
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9780841228214 (electronic bk.)
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: 0841228213 (electronic bk.)
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: 9780841228207 (alkaline paper)
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: 0841228205 (alkaline paper)
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Includes bibliographical references and index.
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| Contents
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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.
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| Subject
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Renewable energy sources-- Research, Congresses.
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Renewable energy sources-- Molecular aspects, Congresses.
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Renewable energy sources-- Computer simulation, Congresses.
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| Dewey Classification
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621.04201/54122
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| LC Classification
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TJ808.6.A66 2013
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| Added Entry
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Fitzgerald, George Benedict
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Govind, Niranjan
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American Chemical Society., Division of Computers in Chemistry,sponsoring body.
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