Methods of Electronic Structure Theory, Henry F. Schaefer

Автор: Helgaker
Название: Molecular Electronic-Structure Theory
ISBN: 1118531477 ISBN-13(EAN): 9781118531471
Издательство: Wiley
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Цена: 11238.00 р.
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Описание: Molecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.

Автор: Shuai
Название: Theory of Charge Transport in Carbon Electronic Materials
ISBN: 3642250750 ISBN-13(EAN): 9783642250750
Издательство: Springer
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Цена: 7182.00 р.
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Описание: Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai’s group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.

Автор: Gerald Segal
Название: Semiempirical Methods of Electronic Structure Calculation
ISBN: 1468425587 ISBN-13(EAN): 9781468425581
Издательство: Springer
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Цена: 13060.00 р.
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Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

Автор: Kazuko Motizuki; Hideaki Ido; Tadaei Itoh; Masato
Название: Electronic Structure and Magnetism of 3d-Transition Metal Pnictides
ISBN: 3642034195 ISBN-13(EAN): 9783642034190
Издательство: Springer
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Цена: 19591.00 р.
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Описание: This book on the magnetic properties of 3d-transition metal compounds focuses on 3d-metal pnictides. It couples experimental data with phenomenological discussions and explores how certain behaviors can be explained based on an itinerant electron picture.

Автор: Vladimir A. Gubanov; Alexandr I. Liechtenstein; An
Название: Magnetism and the Electronic Structure of Crystals
ISBN: 3642844138 ISBN-13(EAN): 9783642844133
Издательство: Springer
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Цена: 14365.00 р.
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Автор: K.D. Sen
Название: Electronic Structure of Quantum Confined Atoms and Molecules
ISBN: 3319099817 ISBN-13(EAN): 9783319099811
Издательство: Springer
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Цена: 36570.00 р.
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Описание: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups, most of them being pioneers themselves and coming together for the first time.

Автор: Kazuko Motizuki; Hideaki Ido; Tadaei Itoh; Masato
Название: Electronic Structure and Magnetism of 3d-Transition Metal Pnictides
ISBN: 3642262031 ISBN-13(EAN): 9783642262036
Издательство: Springer
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Цена: 15672.00 р.
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Описание: This book on the magnetic properties of 3d-transition metal compounds focuses on 3d-metal pnictides. It couples experimental data with phenomenological discussions and explores how certain behaviors can be explained based on an itinerant electron picture.

Автор: V. A. Gubanov , A. L. Ivanovsky , V. P. Zhukov
Название: Electronic Structure of Refractory Carbides and Nitrides
ISBN: 0521418852 ISBN-13(EAN): 9780521418850
Издательство: Cambridge Academ
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Цена: 19800.00 р.
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Описание: This is the first book devoted to the theoretical modelling of refractory carbides and nitrides and alloys based on them. It makes use of computational methods to calculate their spectroscopic, electric, magnetic, superconducting, thermodynamical and mechanical properties.