Computational Materials Chemistry

Methods and Applications

Editors: Curtiss, L.A., Gordon, M.S. (Eds.)

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About this book

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. 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 secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.

Table of contents (2 chapters)

  • Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes

    O. Borodin, G. D. Smith

    Pages 35-90

  • Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials

    Stanislaus A. Zygmunt, Larry A. Curtiss

    Pages 191-245

Buy this book

eBook $119.00
price for USA (gross)
  • ISBN 978-1-4020-2117-6
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $159.00
price for USA
  • ISBN 978-1-4020-1767-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $159.00
price for USA
  • ISBN 978-90-481-6497-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Computational Materials Chemistry
Book Subtitle
Methods and Applications
Editors
  • L.A. Curtiss
  • M.S. Gordon
Copyright
2004
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-1-4020-2117-6
DOI
10.1007/1-4020-2117-8
Hardcover ISBN
978-1-4020-1767-4
Softcover ISBN
978-90-481-6497-4
Edition Number
1
Number of Pages
IX, 372
Topics