Автор: Heine, Thomas Joswig, Jan-ole Gelessus, Achim Название: Computational chemistry workbook ISBN: 3527324429 ISBN-13(EAN): 9783527324422 Издательство: Wiley Рейтинг: Цена: 3971 р. Наличие на складе: Нет в наличии.
Описание: Aims to fill a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective. This textbook contains 11 different examples transforming the theories into applications in various fields of chemistry.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry ISBN: 1608059790 ISBN-13(EAN): 9781608059799 Издательство: Elsevier Science Рейтинг: Цена: 9930 р. 11033.00-10% 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.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 9930 р. 11033.00-10% 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: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 6552 р. Наличие на складе: Есть у поставщика 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: Mueller Название: Essentials Of Computational Fluid D ISBN: 1482227304 ISBN-13(EAN): 9781482227307 Издательство: Taylor&Francis Рейтинг: Цена: 7836 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Covered from the vantage point of a user of a commercial flow package, Essentials of Computational Fluid Dynamics provides the information needed to competently operate a commercial flow solver. This book provides a physical description of fluid flow, outlines the strengths and weaknesses of computational fluid dynamics (CFD), presents the basics of the discretization of the equations, focuses on the understanding of how the flow physics interact with a typical finite-volume discretization, and highlights the approximate nature of CFD. It emphasizes how the physical concepts (mass conservation or momentum balance) are reflected in the CFD solutions while minimizing the required mathematical/numerical background. In addition, it uses cases studies in mechanical/aero and biomedical engineering, includes MATLAB and spreadsheet examples, codes and exercise questions. The book also provides practical demonstrations on core principles and key behaviors and incorporates a wide range of colorful examples of CFD simulations in various fields of engineering. In addition, this author: Introduces basic discretizations, the linear advection equation, and forward, backward and central differences Proposes a prototype discretization (first-order upwind) implemented in a spreadsheet/MATLAB example that highlights the diffusive character Looks at consistency, truncation error, and order of accuracy Analyzes the truncation error of the forward, backward, central differences using simple Taylor analysis Demonstrates how the of upwinding produces Artificial Viscosity (AV) and its importance for stability Explains how to select boundary conditions based on physical considerations Illustrates these concepts in a number of carefully discussed case studies Essentials of Computational Fluid Dynamics provides a solid introduction to the basic principles of practical CFD and serves as a resource for students in mechanical or aerospace engineering taking a first CFD course as well as practicing professionals needing a brief, accessible introduction to CFD.
Описание: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, mo
Описание: The first book combining computational material science and modeling of molecular solid states for pharmaceutical industry applications. Approximately 70% of the drug products marketed worldwide are formulated in oral solid-dosage forms. It is well rec
Автор: Dixon, David A. Название: Annual Reports in Computational Chemistry,12 ISBN: 0444637141 ISBN-13(EAN): 9780444637147 Издательство: Elsevier Science Рейтинг: Цена: 15568 р. 17298.00-10% Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
Автор: Lewars Название: Computational Chemistry ISBN: 3319309145 ISBN-13(EAN): 9783319309149 Издательство: Springer Рейтинг: Цена: 9611 р. Наличие на складе: Есть у поставщика Поставка под заказ.
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
Описание: A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software.
Описание: This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives. The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Huckel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions.
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