Fragmentation - Toward Accurate Calculations on Complex Molecular Systems, Gordon

Автор: Feng Long Gu; Yuriko Aoki; Michael Springborg; Ber
Название: Calculations on nonlinear optical properties for large systems
ISBN: 3319110675 ISBN-13(EAN): 9783319110677
Издательство: Springer
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Цена: 6707.00 р.
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Описание: For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

Автор: Anne-Marie Sapse
Название: Molecular Orbital Calculations for Amino Acids and Peptides
ISBN: 1461271096 ISBN-13(EAN): 9781461271093
Издательство: Springer
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Цена: 11398.00 р.
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Описание: This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.

Автор: Rui-Qin Zhang
Название: Growth Mechanisms and Novel Properties of Silicon Nanostructures from Quantum-Mechanical Calculations
ISBN: 3642409040 ISBN-13(EAN): 9783642409042
Издательство: Springer
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Цена: 6268.00 р.
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Описание:

Introduction.- Growth mechanism of silicon nanowires.- Stability of silicon nanostructures.- Novel electronic properties of silicon nanostructures.- Summary and remarks.

Автор: Sapse, Anne-Marie
Название: Molecular Orbital Calculations for Biological Systems (Hardback)
ISBN: 0195098730 ISBN-13(EAN): 9780195098730
Издательство: Oxford Academ
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Цена: 5747.00 р.
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Описание: This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.