Computational Theoretical Organic Chemistry, Imre G. Csizmadia; R. Daudel
Название: Organic Chemistry, 2 ed. ISBN 9780199270293 ISBN: 0199270295 ISBN-13(EAN): 9780199270293 Издательство: Oxford Academ Рейтинг: Цена: 11562.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Inspiring and motivating students from the moment it published, Organic Chemistry has established itself in just one edition as the students` choice of organic chemistry text. Its explanatory, mechanistic, evidence-based approach makes it perfect for fostering a true understanding of the subject.
Автор: Clayden Название: Solutions Manual to accompany Organic Chemistry ISBN: 0199663343 ISBN-13(EAN): 9780199663347 Издательство: Oxford Academ Рейтинг: Цена: 9027.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The solutions manual to accompany Organic Chemistry provides fully-explained solutions to problems that accompany each chapter of the second edition of the book.
Автор: Bachrach SM Название: Computational Organic 2e ISBN: 1118291921 ISBN-13(EAN): 9781118291924 Издательство: Wiley Рейтинг: Цена: 17099.00 р. Наличие на складе: Поставка под заказ.
Описание: Building upon and updating the successful first edition, the second edition of Computational Organic Chemistry introduces computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules.
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: Peter Atkins, Julio de Paula Название: Atkins` Physical Chemistry ISBN: 019969740X ISBN-13(EAN): 9780199697403 Издательство: Oxford Academ Рейтинг: Цена: 8235.00 р. Наличие на складе: Поставка под заказ.
Описание: Atkins` Physical Chemistry is widely acknowledged by students and lecturers alike around the globe to be the textbook of choice for studying physical chemistry. Now in its tenth edition, the text has been enhanced with additional learning features and maths support, and has been radically restructured into short focussed topics.
Автор: S.J. Formosinho; Imre G. Csizmadia; Lu?s G. Arnaut Название: Theoretical and Computational Models for Organic Chemistry ISBN: 9401055890 ISBN-13(EAN): 9789401055895 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Praia de Porto Novo, Portugal, August 26-September 8, 1990
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 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
Автор: Jeffrey Michael McMahon Название: Topics in Theoretical and Computational Nanoscience ISBN: 1493951874 ISBN-13(EAN): 9781493951871 Издательство: Springer Рейтинг: Цена: 13059.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book examines some of the most fundamental and outstanding questions in nanoscience from a theoretical computational perspective. It features interdisciplinary applications for chemistry, physics, and materials science.
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