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Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering S) 🔍
edited by L.A. Curtiss, M.S. Gordon Springer Science + Business Media, Inc, Bioelectric Engineering, 1, 2004
英语 [en] · DJVU · 5.4MB · 2004 · 📘 非小说类图书 · 🚀/lgli/lgrs/nexusstc/zlib · Save
描述
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.
__Audience:__ Researchers, teachers, and students in chemistry and physics.
备用文件名
lgrsnf/N:\libgen djvu ocr\227000\9ebea80543f23bd38689841fc32b268b-ocr.djvu
备用文件名
nexusstc/Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering)/4d33703334d026306520b2a29165e518.djvu
备用文件名
zlib/Mathematics/Computational Mathematics/L.A. Curtiss, M.S. Gordon/Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering)_2420894.djvu
备选作者
L. A Curtiss; M. S Gordon
备用出版商
Kluwer Academic Publishers
备用出版商
Springer Netherland
备用版本
United States, United States of America
备用版本
Dordrecht, Boston, Netherlands, 2004
备用版本
Springer Nature, Dordrecht, 2004
备用版本
1 edition, May 26, 2004
备用版本
Dordrecht, 2005
元数据中的注释
+OCR
元数据中的注释
0
元数据中的注释
lg1246957
元数据中的注释
{"edition":"1","isbns":["1402017677","9781402017674"],"last_page":383,"publisher":"Springer","series":"Bioelectric Engineering"}
元数据中的注释
Includes index.
备用描述
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.
Erscheinungsdatum: 26.05.2004
备用描述
<p><p>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.<p>audience&#58; Researchers, Teachers, And Students In Chemistry And Physics.</p>
开源日期
2014-10-05
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