Computational Materials Chemistry

Computational Materials Chemistry

Author: L.A. Curtiss

Publisher: Springer Science & Business Media

ISBN: 9781402021176

Category: Technology & Engineering

Page: 372

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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.
Computational Materials Chemistry
Language: en
Pages: 372
Authors: L.A. Curtiss, M.S. Gordon
Categories: Technology & Engineering
Type: BOOK - Published: 2006-01-16 - Publisher: Springer Science & Business Media

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,
Introduction to Materials Chemistry
Language: en
Pages: 452
Authors: Harry R. Allcock
Categories: Technology & Engineering
Type: BOOK - Published: 2011-09-20 - Publisher: John Wiley & Sons

Introduction to Materials Chemistry will appeal to advanced undergraduates and graduate students in chemistry, materials science,and chemical engineering by leading them stepwise from the elementary chemistry on which materials science depends, through a discussion of the different classes of materials, and ending with a description of how materials are used
Materials Chemistry of Ceramics
Language: en
Pages: 233
Authors: Junichi Hojo
Categories: Technology & Engineering
Type: BOOK - Published: 2019-11-15 - Publisher: Springer Nature

This book provides fundamental knowledge of ceramics science and technology in a compact volume. Based on inorganic chemistry, it is intended as a reader for graduate students and young researchers beginning work in ceramics. The importance of the book is that it provides a scientific understanding of structure, properties, and
High Temperature Corrosion and Materials Chemistry 7
Language: en
Pages: 211
Authors: E. Wuchina
Categories: Science
Type: BOOK - Published: 2009-08-01 - Publisher: The Electrochemical Society

The papers included in this issue of ECS Transactions were originally presented in the symposium ¿High Temperature Corrosion and Materials Chemistry 7¿, held during the PRiME 2008 joint international meeting of The Electrochemical Society and The Electrochemical Society of Japan, with the technical cosponsorship of the Japan Society of Applied
High Temperature Materials Chemistry
Language: en
Pages: 274
Authors: B. C. H. Steele
Categories: Technology & Engineering
Type: BOOK - Published: 1995 - Publisher: Woodhead Pub Limited

Books about High Temperature Materials Chemistry