Muutke küpsiste eelistusi

E-raamat: Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others

(Institute of Inorganic and Analytical Chemistry at RWTH Aachen, Aachen, Germany), Foreword by (Department of Chemistry, Cornell University, USA)
  • Formaat: PDF+DRM
  • Ilmumisaeg: 08-Jan-2008
  • Kirjastus: Blackwell Verlag GmbH
  • Keel: eng
  • ISBN-13: 9783527612291
  • Formaat - PDF+DRM
  • Hind: 160,49 €*
  • * hind on lõplik, st. muud allahindlused enam ei rakendu
  • Lisa ostukorvi
  • Lisa soovinimekirja
  • See e-raamat on mõeldud ainult isiklikuks kasutamiseks. E-raamatuid ei saa tagastada.
  • Raamatukogudele
  • Formaat: PDF+DRM
  • Ilmumisaeg: 08-Jan-2008
  • Kirjastus: Blackwell Verlag GmbH
  • Keel: eng
  • ISBN-13: 9783527612291

DRM piirangud

  • Kopeerimine (copy/paste):

    ei ole lubatud

  • Printimine:

    ei ole lubatud

  • Kasutamine:

    Digitaalõiguste kaitse (DRM)
    Kirjastus on väljastanud selle e-raamatu krüpteeritud kujul, mis tähendab, et selle lugemiseks peate installeerima spetsiaalse tarkvara. Samuti peate looma endale  Adobe ID Rohkem infot siin. E-raamatut saab lugeda 1 kasutaja ning alla laadida kuni 6'de seadmesse (kõik autoriseeritud sama Adobe ID-ga).

    Vajalik tarkvara
    Mobiilsetes seadmetes (telefon või tahvelarvuti) lugemiseks peate installeerima selle tasuta rakenduse: PocketBook Reader (iOS / Android)

    PC või Mac seadmes lugemiseks peate installima Adobe Digital Editionsi (Seeon tasuta rakendus spetsiaalselt e-raamatute lugemiseks. Seda ei tohi segamini ajada Adober Reader'iga, mis tõenäoliselt on juba teie arvutisse installeeritud )

    Seda e-raamatut ei saa lugeda Amazon Kindle's. 

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Arvustused

"...an excellent desktop reference source for students and researchers who use, or are looking to use, computational approaches to study the solid state. It is well organized, with just enough detail to provide insight into various techniques and applications...The monograph also comes at an appropriate time, for as computational methods become accessible to many different researchers, an understanding and assessment of the strengths and weaknesses of the various models is needed." Angewandte Chemie

"A unique strength of the book is that the author presents the various methods from the context of problem-solving, with a fairly neutral perspective of the relative merits of each method. The book is highly readable and accessible for nonexperts and, along with other texts as noted above, should greatly enhance the training of anyone in this field." J. AM. CHEM. SOC. "...ein hervorragendes Handbuch für Studierende und Forscher, die sich mit Rechenmethoden für Festkörperuntersuchungen beschäftigen. Das Buch ist systematisch geordnet und bietet in verständlicher Weise Einblicke in die erläuterten Techniken...Zu alledem kommt dieses Buch genau zur rechten Zeit, denn da Rechenmethoden immer leichter zugänglich werden, bedarf es einer gründlichen Erläuterung von Stärken und Schwächen der vielfältigen in Gebrauch befindlichen Modelle." Angewandte Chemie

Foreword 1(2)
Preface 3(4)
Classical Approaches
7(38)
Ionic Radii and Related Concepts
8(12)
Electrostatics
20(7)
Pauling's Rules
27(3)
Volume Increments
30(5)
The Bond-valence Method
35(7)
Symmetry Principles
42(3)
Quantum-chemical Approaches
45(120)
Schrodinger's Equation
46(8)
Basis Sets for Molecules
54(3)
Three Myths of Chemical Bonding
57(4)
Bloch's Theorem
61(3)
Reciprocal Space and the k Quantum Number
64(4)
Band Structures
68(13)
One-dimensional Systems
68(7)
Structural Distortions
75(2)
Higher Dimensions
77(4)
Density-of-states and Basic Electron Partitioning
81(5)
Energy-resolved Electron and Energy Partitioning
86(9)
Exchange and Correlation
95(6)
Electron Localization
101(4)
How to Deal with Exchange and Correlation
105(12)
Ignoring it or Pretending to do so
106(5)
The Hartree Approximation
111(1)
The Hartree-Fock Approximation
112(5)
Density-functional Theory
117(7)
Exchange-Correlation Functionals
121(3)
Beyond Density-functional Theory
124(4)
Absolute Electronegativity and Hardness
128(7)
Potentials and Basis Sets in Solids
135(15)
Empirical Tight-binding and Nonempirical Relatives
137(2)
Pseudopotentials
139(4)
Cellular (Augmentation) Methods
143(2)
Linear Methods
145(2)
Modern Developments
147(3)
Structure Optimization
150(1)
Molecular Dynamics
151(4)
Practical Aspects
155(5)
Structural Models
156(2)
Energy, Enthalpy, Entropy and Gibbs Energy
158(2)
Computer Implementations
160(5)
The Theoretical Machinery at Work
165(100)
Structure and Energetics: Calcium Oxide
166(7)
Structural Alternatives: Transition-metal Nitrides
173(7)
Structure and Physical Properties: Cerium Pnictides
180(5)
Structures by Peierls Distortions: Tellurium
185(7)
Itinerant Magnetism: The Transition Metals
192(10)
Itinerant Magnetism: Transition-metal Compounds
202(9)
Atomic Dynamics in Fe:AIN Nanocomposites
211(7)
Structural versus Electronic Distortions: MnAl
218(7)
Challenging Theory: Mercury Carbodiimide and Cyanamide
225(7)
Quasi-binary Oxynitrides: TaON and CoO1-xNx
232(8)
Into the Void: The Sn/Zn System
240(5)
Predicting Oxynitrides: High-pressure Phases and VON
245(5)
Predicting Magnetic Cyanamides and Carbodiimides
250(8)
Predicting Ternary Magnetic Nitrides
258(7)
Epilogue
265(3)
Bibliography 268(13)
Index 281(12)
Acknowledgments 293


Richard Dronskowski studied chemistry and physics at Münster University and gained his PhD from the Max Planck Institute for Solid State Research in Stuttgart. After one year as a Visiting Scientist at Cornell University and completing his lecturing qualification in 1995, he took up the chair of Inorganic and Analytical Chemistry at RWTH Aachen University in 1997, as head of its Institute of Inorganic Chemistry. He has won the Kekulé and Liebig scholarships, the Otto Hahn medal awarded by the Max Planck Society, and the Chemistry Lecturer prize. In 2004, he became Visiting Professor at the Center of Interdisciplinary Research at Tohoku University, Sendai. Professor Dronskowski's research interests originate in the area of "theorimental" solid state chemistry, in particular the design, synthesis and structural as well as quantum-chemical characterization of low-valent, metastable, nitrogen-based, intermetallic and magnetic compounds.