Автор: J.T. Devreese; V.E. Van Doren; P.E. Van Camp Название: AB Initio Calculation of Phonon Spectra ISBN: 1461335655 ISBN-13(EAN): 9781461335658 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume contains of the proceedings of the CECAM {Centre d'Etudes de Calcul Atomique et Moleculaire} workshop on "Ab Initio Calculation of Phonon Spectra" which took place at the campus of the University of Antwerpen (Universitaire Instelling Antwerpen) on June 4 and 5, 1981. This workshop was sponsored by the Universitaire Instelling Antwerpen, by the Belgian "Nationaal Fonds voor Weten- schappelijk Onderzoek" and the Belgian Ministry of Education and Cultural Affairs. Although the calculation of phonon spectra in a solid has long been known to solid state physicists, it is only in the last decade that a macroscopic theory which treats the response of the electrons to the vibrations of the ions has been developed in a successful way. In the case of semiconductors numerical calculations of phonon frequencies were not performed until very recently due to the complex- ity of the problem. The correct treatment of the electron in the crystal has also led to an investigation of electron-phonon inter- action, including many body effects. Success has been achieved in the calculation of phonon anomalies and the coupling parameters in transition metals. In the case of surfaces the conductions for the appearance of electronic instabilities and the coupling of the resulting charge density wave to the lattice have been studied.
Автор: Taku Onishi Название: Quantum Computational Chemistry ISBN: 9811059322 ISBN-13(EAN): 9789811059322 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Поставка под заказ.
Описание:
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
Автор: Petr Carsky; Miroslav Urban Название: Ab Initio Calculations ISBN: 3540100059 ISBN-13(EAN): 9783540100058 Издательство: Springer Рейтинг: Цена: 12577.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Until recently quantum chemical ab initio calculations were re- stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated: "Almost all of our ab initio experience derives from diatomic LCAO calculations --- N and we have found in the litera- ture "approximately eighty calculations, three-fourths of which are for diatomic molecules --- There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many- -center two-electron integrals is very much less than for the diatom- ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard- ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel- oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.
Автор: R.A. Evarestov Название: Theoretical Modeling of Inorganic Nanostructures ISBN: 3662521202 ISBN-13(EAN): 9783662521205 Издательство: Springer Рейтинг: Цена: 19589.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.
Описание: The chemical shift responds to the variation of the ge- ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem- ical shifts).
Описание: This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials.
Описание: The first part of Screw Compressors gives a review of recent developments in screw compressor design. The second part presents a generalized mathematical definition of screw machine rotors and describes some well known lobe shapes in detail. The third part treats the mathematical modelling of the thermodynamics and fluid mechanics of compression and expansion processes. This includes discussion of the issues addressed in order to be able to predict the optimum rotor size and speed and built-in volume ratio and, in the case of oil flooded machines, the injection position and jet diameter. The fourth and fifth parts discuss the principles used and describe the application of the analytical procedures and rotor profiling techniques, presented in the earlier chapters, to the design of a number of twin screw compressors, currently manufactured including the examples of combining expansion and compression in the same machine.
Автор: Wickstr?m Название: Temperature Calculation in Fire Safety Engineering ISBN: 3319301705 ISBN-13(EAN): 9783319301709 Издательство: Springer Рейтинг: Цена: 15372.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
This book provides a consistent scientific background to engineering calculation methods applicable to analyses of materials reaction-to-fire, as well as fire resistance of structures. Several new and unique formulas and diagrams which facilitate calculations are presented. It focuses on problems involving high temperature conditions and, in particular, defines boundary conditions in a suitable way for calculations. A large portion of the book is devoted to boundary conditions and measurements of thermal exposure by radiation and convection. The concepts and theories of adiabatic surface temperature and measurements of temperature with plate thermometers are thoroughly explained.
Also presented is a renewed method for modeling compartment fires, with the resulting simple and accurate prediction tools for both pre- and post-flashover fires. The final chapters deal with temperature calculations in steel, concrete and timber structures exposed to standard time-temperature fire curves. Useful temperature calculation tools are included, and several examples demonstrate how the finite element code TASEF can be used to calculate temperature in various configurations.
Temperature Calculation in Fire Safety Engineering is intended for researchers, students, teachers, and consultants in fire safety engineering. It is also suitable for others interested in analyzing and understanding fire, fire dynamics, and temperature development. Review questions and exercises are provided for instructor use.
Описание: Concrete has traditionally been known as a material used widely in the construction of roads, bridges and buildings. Because of the demand for concrete to operate under different loading and environmen- tal conditions, increasing attention has been paid to study concrete specimens and structure behavior.
Автор: Maria Emilova Velinova Название: Ab Initio Calculations: Methods and Applications ISBN: 1773610872 ISBN-13(EAN): 9781773610870 Издательство: Mare Nostrum (Eurospan) Рейтинг: Цена: 23285.00 р. Наличие на складе: Нет в наличии.
Описание: Provides an overview of the most used ab initio quantum methods and their applications in different fields. Ab initio calculations offer results and details that are not obtainable from experimental data and a degree of assurance which is not accessible with the empirical methods. The methods Hartree-Fock, Moller-Plesset Perturbation theory and Coupled Cluster theory are discussed.
Описание: This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials.
Автор: Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawa Название: The DV-X? Molecular-Orbital Calculation Method ISBN: 3319111841 ISBN-13(EAN): 9783319111841 Издательство: Springer Рейтинг: Цена: 18284.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This multi-author contributed volume contains chapters featuring the development of the DV-XГЋВ± method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies.
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