Описание: The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry.
Автор: Leszczynski Jerzy Название: Practical Aspects of Computational Chemistry I ISBN: 9400797710 ISBN-13(EAN): 9789400797710 Издательство: Springer Рейтинг: Цена: 28732.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Assessing the progress made in the last 20 years in this discipline`s methodological theory, this volume presents a plethora of computing applications to chemistry-related problems and includes an exhaustive survey of techniques applied to nanomaterials.
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™-90 ISBN: 940107495X ISBN-13(EAN): 9789401074957 Издательство: Springer Рейтинг: Цена: 32074.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Olaf Wiest; Yundong Wu Название: Computational Organometallic Chemistry ISBN: 3642443680 ISBN-13(EAN): 9783642443688 Издательство: Springer Рейтинг: Цена: 19589.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.
Автор: Taku Onishi Название: Quantum Computational Chemistry ISBN: 9811059322 ISBN-13(EAN): 9789811059322 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Нет в наличии.
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: Imre G. Csizmadia; R. Daudel Название: Computational Theoretical Organic Chemistry ISBN: 940098474X ISBN-13(EAN): 9789400984745 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Menton, France, June 29-July 13, 1980
Автор: Datta Sambhu N Название: Theoretical and Computational Aspects of Magnetic Organic Mo ISBN: 1908977213 ISBN-13(EAN): 9781908977212 Издательство: World Scientific Publishing Рейтинг: Цена: 16474.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials.This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances.The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.
Описание: Proceedings of the NATO Advanced Study Institute, Altinoluk, Edremit, Turkey, July 31-August 12, 1989
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: Нет в наличии.
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
Автор: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480.00 р. Наличие на складе: Нет в наличии.
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: 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: Нет в наличии.
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.
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