Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Christopher J. Cramer
Автор: Heine, Thomas Joswig, Jan-ole Gelessus, Achim Название: Computational chemistry workbook ISBN: 3527324429 ISBN-13(EAN): 9783527324422 Издательство: Wiley Рейтинг: Цена: 6019 р. Наличие на складе: Поставка под заказ.
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: Jensen, Frank Название: Introduction to computational chemistry ISBN: 0470011874 ISBN-13(EAN): 9780470011874 Издательство: Wiley Рейтинг: Цена: 6897 р. Наличие на складе: Поставка под заказ.
Описание: Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from the classical to the sophisticated. It focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects.
Автор: Harvey, Jeremy Название: Computational Chemistry (Paperback) ISBN: 0198755503 ISBN-13(EAN): 9780198755500 Издательство: Oxford Academ Рейтинг: Цена: 4750 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The powerful and versatile applications of computational chemistry are covered succinctly and clearly in this primer, making it an ideal introduction for those new to the field.
Описание: Why settle for less when you can have the whole of Analytical Chemistry in a single book? The successful all-in-one guide to modern Analytical Chemistry is now available in a new and updated edition. From the foundations of analytical science to state-of-the art techniques and instrumentation -- all you will ever need to know is explained here. The text covers both general analytical chemistry and instrumental analysis and may be used for most analytical chemistry courses offered today. Carefully chosen worked examples show how analytical problems can effectively be solved and how calculations should be performed. Study questions and recommended reading for further study are provided for each learning unit. The second edition has been carefully revised to keep up-to-date with advances in the technology of analytical methods in the laboratory and in the workplace, including newly written chapters on multidimensional chromatography, sensors and screening systems. With its broad scope, the text doubles as a reliable reference for virtually all analytical problems encountered during the course of study and beyond. "Analytical Chemistry will serve as an excellent text as well as a valued reference following completion of the student's course of study." Journal of Medicinal Chemistry "It is a book that should be on the shelves of all analytical chemistry and biochemistry professionals, including those who work in the areas of clinical chemistry, food chemistry and forensic chemistry." Bulletin of the World Health Organisation "The book is a must-have reference for anyone trying to understand what techniques and technologies are available for the analytical chemist today." Chemtech
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry ISBN: 1608059790 ISBN-13(EAN): 9781608059799 Издательство: Elsevier Science Рейтинг: Цена: 15673 р. Наличие на складе: Поставка под заказ.
"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: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 15673 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: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480 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.
Описание: Essentials of Computational Electromagnetics provides an in-depth introduction of the three main full-wave numerical methods in computational electromagnetics (CEM); namely, the method of moment (MoM), the finite element method (FEM), and the finite-difference time-domain (FDTD) method.
Автор: David A. Dixon Название: Annual Reports in Computational Chemistry,11 ISBN: 0444637109 ISBN-13(EAN): 9780444637109 Издательство: Elsevier Science Рейтинг: Цена: 24573 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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: Grant, Guy H.;Richards, W. Graham (Reader in Compu Название: Computational Chemistry ISBN: 019855740X ISBN-13(EAN): 9780198557401 Издательство: Oxford Academ Рейтинг: Цена: 4434 р. Наличие на складе: Невозможна поставка.
Описание: Describes the computational methods used by practising chemists. This work presents the various techniques available, and how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction.
Автор: Abby L. Parrill, Kenneth B. Lipkowitz Название: Reviews in Computational Chemistry, Volume 29 ISBN: 1119103932 ISBN-13(EAN): 9781119103936 Издательство: Wiley Рейтинг: Цена: 26762 р. Наличие на складе: Поставка под заказ.
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, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include:
Noncovalent Interactions in Density-Functional Theory
Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory
Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist
Machine Learning in Materials Science: Recent Progress and Emerging Applications
Discovering New Materials via a priori Crystal Structure Prediction
Introduction to Maximally Localized Wannier Functions
Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding