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Online version

ACS symposium series, 1133

Molecular Dynamics Simulation of Free Energy of Desorption of Cellohexaose from a Cellulose Crystal Surface / Muthukumar, Lakshmi; Khare, Rajesh / http://dx.doi.org/10.1021/bk-2013-1133.ch001

Ionic Liquids for Carbon Capture: Solubility Computation Using an Implicit Solvent Model / Maiti, Amitesh / http://dx.doi.org/10.1021/bk-2013-1133.ch002

Density Functional Simulations as a Tool To Probe Molecular Interactions in Wet Supercritical CO2 / Glezakou, Vassiliki-Alexandra, Chemical Physics and Analysis, FCSD Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352; McGrail, B. Peter, Energy Processes and Materials, EED Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352 / http://dx.doi.org/10.1021/bk-2013-1133.ch003

Characterization of CO2 Behavior on Rutile TiO2 (110) Surface / Yoon, Yeohoon / http://dx.doi.org/10.1021/bk-2013-1133.ch004

Periodic Trends in 3d Metal Mediated CO2 Activation / Liu, Cong; Cundari, Thomas R.; Wilson, Angela K. / http://dx.doi.org/10.1021/bk-2013-1133.ch005

Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production / Ho, Ming-Hsun; Chen, Shentan; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris; Raugei, Simone / http://dx.doi.org/10.1021/bk-2013-1133.ch006

Molecular Modeling Aspects of Exploring Silica Properties / Halasz, Istvan, PQ Corporation, Research & Development Center, 280 Cedar Grove Road, Conshohocken, Pennsylvania, 19428, United States; Liang, Jian-Jie, Accelrys, Inc., 10188 Telesis Ct., San Diego, California, 92121, United States / http://dx.doi.org/10.1021/bk-2013-1133.ch007

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) / Xu, Zhenfeng; Wang, Yixuan / http://dx.doi.org/10.1021/bk-2013-1133.ch008

Combining Vibrational Spectroscopies with Quantum Chemical Calculations for Molecular-Level Understanding of Reaction Mechanisms on Catalytic Surfaces / Podkolzin, Simon G., Department of Chemical Engineering and Materials Science, Stevens Institute of Technology, Hoboken, New Jersey 07030, U.S.A.; Fitzgerald, George B., Accelrys, Inc., 10188 Telesis Court, San Diego, California 92121, U.S.A.; Koel, Bruce E., Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, U.S.A. / http://dx.doi.org/10.1021/bk-2013-1133.ch009

Challenges and Development of a Multi-Scale Computational Model for Photosystem I Decoupled Energy Conversion / Pendley, Scott S., Weapons and Materials Research Directorate, United States Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005; Manocchi, Amy K., Sensors and Electron Devices Directorate, United States Army Research Laboratory, Adelphi, Maryland 20783; Baker, David R., Sensors and Electron Devices Directorate, United States Army Research Laboratory, Adelphi, Maryland 20783; Sumner, James J., Sensors and Electron Devices Directorate, United States Army Research Laboratory, Adelphi, Maryland 20783; Lundgren, Cynthia A., Sensors and Electron Devices Directorate, United States Army Research Laboratory, Adelphi, Maryland 20783; Hurley, Margaret M., Weapons and Materials Research Directorate, United States Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 / http://dx.doi.org/10.1021/bk-2013-1133.ch010

Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications / Rivalta, Ivan, Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States, Dipartimento di Chimica "G. Ciamician", Università di Bologna, V. F. Selmi 2, 40126 Bologna, Italy; Brudvig, Gary W., Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States; Batista, Victor S., Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States / http://dx.doi.org/10.1021/bk-2013-1133.ch011

Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries / Ferguson, Glen, Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, U.S.A.; Curtiss, Larry A., Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, U.S.A., Center for Nanoscale Materials, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, U.S.A. / http://dx.doi.org/10.1021/bk-2013-1133.ch012

Editors' Biographies / http://dx.doi.org/10.1021/bk-2013-1133.ot001

Renewable energy sources > Research.

Renewable energy sources > Molecular aspects.

Renewable energy sources > Computer simulation.

Molecules > Models > Industrial applications.

Chemical models > Industrial applications.

Cellulose > Chemistry > Computer simulation.

Solubility > Computer simulation.

Carbon dioxide > Molecular aspects > Computer simulation.

Enzymes > Analysis.

Silica > Properties > Computer simulation.

Ethanol > Absorption and adsorption > Computer simulation.

Chemical reactions > Molecular aspects > Computer simulation.

Energy conversion > Computer simulation.

Biomimetic materials > Industrial applications > Computer simulation.

Lithium ion batteries > Molecular aspects > Computer simulation.

Models, Molecular.

Renewable Energy.

Computer Simulation.

Models, Chemical.

Cellulose - chemistry.

Solubility.

Carbon Dioxide.

Enzymes - analysis.

Silicon Dioxide - chemistry.

Ethanol.

Absorption, Physicochemical.

Adsorption.

Organic Chemistry Phenomena.

Energy Metabolism.

Biomimetic Materials.

Electric Power Supplies.

Research.

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