عنوان

Applications of molecular modeling to challenges in clean energy

0841228205 (alkaline paper)

0841228213 (electronic bk.)

9780841228207 (alkaline paper)

9780841228214 (electronic bk.)

dltt

Applications of molecular modeling to challenges in clean energy

[Book]

George Fitzgerald, editor, Niranjan Govind, editor ; sponsored by the ACS Division of Computers in Chemistry.

Washington, DC :

American Chemical Society,

c2013.

1 online resource (xi, 245 pages) :

illustrations (some color).

ACS symposium series ;

1133.

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.

0

American Chemical Society

9780841228214

Applications of molecular modeling to challenges in clean energy

9780841228207

Renewable energy sources-- Computer simulation, Congresses.

Renewable energy sources-- Molecular aspects, Congresses.

Renewable energy sources-- Research, Congresses.

Fitzgerald, George Benedict

Govind, Niranjan

American Chemical Society., Division of Computers in Chemistry,sponsoring body.

20150927114853.9

[Book]

Y