Описание: Proceedings of the NATO Advanced Study Institute, Altinoluk, Edremit, Turkey, July 31-August 12, 1989
Автор: Stephen Wilson; Geerd H.F. Diercksen Название: Methods in Computational Molecular Physics ISBN: 1461574218 ISBN-13(EAN): 9781461574217 Издательство: Springer Рейтинг: Цена: 16979.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of a NATO ASI held in Bad Windsheim, Germany, July 22-August 2, 1991
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: Geerd H.F. Diercksen; Stephen Wilson Название: Methods in Computational Molecular Physics ISBN: 9027716382 ISBN-13(EAN): 9789027716385 Издательство: Springer Рейтинг: Цена: 30606.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Bad Windsheim, Germany, August 1982
Автор: Otero de la Roza, Alberto Название: Non-covalent Interactions in Quantum Chemistry and Physics ISBN: 012809835X ISBN-13(EAN): 9780128098356 Издательство: Elsevier Science Рейтинг: Цена: 33013.00 р. Наличие на складе: Поставка под заказ.
Описание:
Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications.
The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques.
Автор: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480.00 р. Наличие на складе: Поставка под заказ.
Описание: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Автор: Robert Zale?ny; Manthos G. Papadopoulos; Paul G. M Название: Linear-Scaling Techniques in Computational Chemistry and Physics ISBN: 9400735561 ISBN-13(EAN): 9789400735569 Издательство: Springer Рейтинг: Цена: 46118.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This text systematically reviews recent developments in linear-scaling methods and their applications in computational chemistry and physics. Heavy emphasis is placed on the theoretical aspects of linear-scaling methods.
Автор: E. Clementi Название: Modern Techniques in Computational Chemistry: MOTECC™ -89 ISBN: 9401090599 ISBN-13(EAN): 9789401090599 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California.
Автор: William D. Brewer; Hermann Haken; Hans Christoph W Название: Molecular Physics and Elements of Quantum Chemistry ISBN: 3642074006 ISBN-13(EAN): 9783642074004 Издательство: Springer Рейтинг: Цена: 11753.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Since the publication of the first edition of this book, there have been many im- portant new developments in the field of molecular physics. The new methods and results which are most significant for students are treated extensively in this second edition. Among these are in particular single-molecule spectroscopy and the field of molecular electronics, which is in a stage of rapid development, including the areas of electroluminescence and organic light-emitting diodes. In addition, we have ex- tended and corrected the earlier material in a number of places. We have also included exercises in this new edition; they will allow students to deepen their understanding and offer a basis for further individual study. The complete solutions to the exercises can be found on the Internet under www. springeronline. com/3-540-40792-S. We are grateful to Mr. C. -D. Bachem and Dr. Th. Schneider of the Springer- Verlag for their continuous and very agreeable cooperation during the preparation of the book. We thank our colleague Prof. W. D. Brewer for his competent translation. Stuttgart, February 2004 H. Haken . H. C. Wolf Preface to the First Edition This textbook is intended for use by students of physics, physical chemistry, and theoretical chemistry. The reader is presumed to have a basic knowledge of atomic and quantum physics at the level provided, for example, by the first few chapters in our book The Physics of Atoms and Quanta.
Автор: E. Clementi Название: Modern Techniques in Computational Chemistry: MOTECC™-90 ISBN: 940107495X ISBN-13(EAN): 9789401074957 Издательство: Springer Рейтинг: Цена: 32074.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry ISBN: 1608059790 ISBN-13(EAN): 9781608059799 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание:
"Frontiers in Computational Chemistry," originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methodsUniquely focuses on computational chemistry approaches that can accelerate drug designMakes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
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