Applications of molecular modeling to challenges in clean energy /

Bibliographic Details
Corporate Author:	American Chemical Society. Division of Computers in Chemistry (sponsoring body.)
Other Authors:	Fitzgerald, George Benedict (Editor), Govind, Niranjan (Editor)
Format:	eBook
Language:	English
Language Notes:	English.
Published:	Washington, DC : American Chemical Society, ©2013.
Series:	ACS symposium series ; 1133.
Subjects:	Renewable energy sources > Research > Congresses. Renewable energy sources > Molecular aspects > Congresses. Renewable energy sources > Computer simulation > Congresses. Renewable energy sources. Models, Molecular Renewable Energy Énergies renouvelables > Recherche > Congrès. Énergies renouvelables > Aspect moléculaire > Congrès. Énergies renouvelables > Simulation par ordinateur > Congrès. Énergies renouvelables. TECHNOLOGY & ENGINEERING > Mechanical. Renewable energy sources Renewable energy sources > Research Electronic books. Conference papers and proceedings
Online Access:	Connect to the full text of this electronic book

Table of 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.