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Title:
Computational Materials Chemistry |
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Division: Theory & Comput. / Springer / 英文版 |
Author/Editor: L.A. Curtiss (Editor), M.S. Gordon (Editor) Star:  |
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ISBN: 1402017677 |
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Introduce Date: 2006年10月08日16:04 , Release Date: 2006年10月08日16:18 |
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Introducer: crisoo , Rate: 2/191 |
| Format: pdf(editorial) Download |
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| Appraiser: zthk2008 | Grade: +1 | Reason: ( 好 ) | | | Appraiser: Dice | Grade: +5 | Reason: ( good ) | | | Appraiser: zhusiwei | Grade: +3 | Reason: ( good ) | | | Appraiser: skyflyzw | Grade: +3 | Reason: ( 这本书还行 ) | |
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| Description: |
Computational Materials Chemistry
Methods and Applications
Publisher Springer Netherlands
DOI 10.1007/1-4020-2117-8
Copyright 2005
ISBN 978-1-4020-1767-4 (Print) 978-1-4020-2117-6 (Online)
Online Date Monday, January 16, 2006
This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials.
Front Matter
Text PDF (130 kb)
i-ix
Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates
DOI 10.1007/1-4020-2117-8_1
Author J. Tossell
Text PDF (446 kb)
1-34
Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes
DOI 10.1007/1-4020-2117-8_2
Authors O. Borodin and G. Smith
Text PDF (1,674 kb)
35-90
Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling
DOI 10.1007/1-4020-2117-8_3
Authors K.J. Caspersen, Da-Jiang Liu, M.C. Bartelt, C.R. Stoldt, A.R. Layson, P.A. Thiel and J.W. Evans
Text PDF (1,064 kb)
91-124
Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates
DOI 10.1007/1-4020-2117-8_4
Authors C. Choi and M. Gordon
Text PDF (506 kb)
125-190
Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials
DOI 10.1007/1-4020-2117-8_5
Authors Stanislaus Zygmunt and Larry Curtiss
Text PDF (533 kb)
191-245
Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces
DOI 10.1007/1-4020-2117-8_6
Authors J. Steckel and K. Jordan
Text PDF (450 kb)
246-265
Theoretical Studies of Growth Reactions on Diamond Surfaces
DOI 10.1007/1-4020-2117-8_7
Authors P. Zapol, L. Curtiss, H. Tamura and M. Gordon
Text PDF (1,321 kb)
266-307
Charge Injection in Molecular Devices — Order Effects
DOI 10.1007/1-4020-2117-8_8
Authors A. Burin and M. Ratner
Text PDF (912 kb)
308-367
Back Matter
Text PDF (54 kb)
http://www.springerlink.com/cont ... 7475ccc316&pi=0
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