LEADER 00000cam  2200457Ka 4500 
001    ocn849340213 
003    OCoLC 
005    20140603082429.0 
006    m     o  d         
007    cr cn| 
008    130618s2013    dcu     ob    101 0 eng d 
020    9780841228214 (electronic bk.) 
020    0841228213 (electronic bk.) 
020    9780841228207 (alkaline paper) 
020    0841228205 (alkaline paper) 
035    (OCoLC)849340213 
037    9780841228214|bAmerican Chemical Society|nhttp://
       pubs.acs.org 
040    ACY|beng|cACY|dACY|dCOO|dOHS|dAS 
049    MAIN 
050  4 TJ808.6|b.A66 2013 
082 04 621.04201/54122|223 
245 00 Applications of molecular modeling to challenges in clean 
       energy|h[electronic resource] /|cGeorge Fitzgerald, 
       Niranjan Govind, editors ; sponsored by the ACS Division 
       of Computers in Chemistry 
260    Washington, DC :|bAmerican Chemical Society,|c2013 
300    1 online resource 
490 1  ACS symposium series ;|v1133 
504    Includes bibliographical references and index 
505 0  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 
588    Description based on print version record 
650  0 Renewable energy sources|xResearch|vCongresses 
650  0 Renewable energy sources|xMolecular aspects|vCongresses 
650  0 Renewable energy sources|xComputer simulation|vCongresses 
650  2 Models, Molecular 
650  2 Renewable Energy 
655  7 Electronic books.|2local 
700 1  Fitzgerald, George Benedict 
700 1  Govind, Niranjan 
710 2  American Chemical Society.|bDivision of Computers in 
       Chemistry 
776 08 |iPrint version:|tApplications of molecular modeling to 
       challenges in clean energy|z9780841228207|w(DLC)  
       2013016570|w(OCoLC)846519690 
830  0 ACS symposium series ;|v1133 
856 40 |3American Chemical Society|uhttp://dx.doi.org/10.1021/bk-
       2013-1133|zeBook(ACS)