Computational Materials Chemistry (eBook)

Methods and Applications

L.A. Curtiss, M.S. Gordon (Herausgeber)

eBook Download: PDF
2006 | 2004
IX, 372 Seiten
Springer Netherland (Verlag)
978-1-4020-2117-6 (ISBN)

Lese- und Medienproben

Computational Materials Chemistry -
Systemvoraussetzungen
149,79 inkl. MwSt
  • Download sofort lieferbar
  • Zahlungsarten anzeigen
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.
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 "e;layering"e; 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. Jonsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.

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.

Erscheint lt. Verlag 16.1.2006
Zusatzinfo IX, 372 p.
Verlagsort Dordrecht
Sprache englisch
Themenwelt Naturwissenschaften Chemie Technische Chemie
Naturwissenschaften Physik / Astronomie Quantenphysik
Technik Maschinenbau
Schlagworte Chemistry • Nanoscience • Polymer • polymer chemistry • Surfaces
ISBN-10 1-4020-2117-8 / 1402021178
ISBN-13 978-1-4020-2117-6 / 9781402021176
Informationen gemäß Produktsicherheitsverordnung (GPSR)
Haben Sie eine Frage zum Produkt?
PDFPDF (Wasserzeichen)
Größe: 6,5 MB

DRM: Digitales Wasserzeichen
Dieses eBook enthält ein digitales Wasser­zeichen und ist damit für Sie persona­lisiert. Bei einer missbräuch­lichen Weiter­gabe des eBooks an Dritte ist eine Rück­ver­folgung an die Quelle möglich.

Dateiformat: PDF (Portable Document Format)
Mit einem festen Seiten­layout eignet sich die PDF besonders für Fach­bücher mit Spalten, Tabellen und Abbild­ungen. Eine PDF kann auf fast allen Geräten ange­zeigt werden, ist aber für kleine Displays (Smart­phone, eReader) nur einge­schränkt geeignet.

Systemvoraussetzungen:
PC/Mac: Mit einem PC oder Mac können Sie dieses eBook lesen. Sie benötigen dafür einen PDF-Viewer - z.B. den Adobe Reader oder Adobe Digital Editions.
eReader: Dieses eBook kann mit (fast) allen eBook-Readern gelesen werden. Mit dem amazon-Kindle ist es aber nicht kompatibel.
Smartphone/Tablet: Egal ob Apple oder Android, dieses eBook können Sie lesen. Sie benötigen dafür einen PDF-Viewer - z.B. die kostenlose Adobe Digital Editions-App.

Buying eBooks from abroad
For tax law reasons we can sell eBooks just within Germany and Switzerland. Regrettably we cannot fulfill eBook-orders from other countries.

Mehr entdecken
aus dem Bereich

von Manfred Baerns; Arno Behr; Axel Brehm; Jürgen Gmehling …

eBook Download (2023)
Wiley-VCH GmbH (Verlag)
84,99