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Computational Materials Chemistry : Methods and Applications

Author: L A Curtiss; M S Gordon
Publisher: Dordrecht : Springer Science + Business Media, Inc., 2005.
Edition/Format:   Computer file : Online system or service : EnglishView all editions and formats
Summary:

Some of these problem systems can be addressed using ONIOM or other "layering" methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the  Read more...

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Material Type: Online system or service, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: L A Curtiss; M S Gordon
ISBN: 9781402021176 1402021178 9781402017674 1402017677
OCLC Number: 225377295
Description: v.: digital
Contents: Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates.- Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes.- Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling.- Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates.- Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials.- Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces.- Theoretical Studies of Growth Reactions on Diamond Surfaces.- Charge Injection in Molecular Devices - Order Effects.
Responsibility: edited by L.A. Curtiss, M.S. Gordon.

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