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Peter Comba Modeling of Molecular Properties


Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

17018.01 RUR

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Peter Comba Molecular Modeling of Inorganic Compounds


In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method can be successfully applied to inorganic and coordination compounds. In the first part, a general introduction to Molecular Modeling is given, which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability and the approaches being taken to dealing with some of the difficulties encountered in modeling metal complexes. In the third part, the reader is instructed how to apply Molecular Modeling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable for everyone working in or entering the field.

12180.4 RUR

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Patrick Norman Principles and Practices of Molecular Properties


A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

15981.38 RUR

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Peter Comba Molecular Modeling of Inorganic Compounds


In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.

18054.64 RUR

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Группа авторов Molecular Modeling of Corrosion Processes


Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

11451.27 RUR

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Peter Comba Molecular Modeling of Inorganic Compounds


After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

22114.78 RUR

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Hugo Kubinyi Molecular Modeling


Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

15981.38 RUR

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Sandor Fliszar Atomic Charges, Bond Properties, and Molecular Energies


The first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologists, materials scientists, and nanoscientists.

11575.7 RUR

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Kenny Lipkowitz B. Reviews in Computational Chemistry


A select group of scientists from around the world join in this volume to create unique chapters aimed at both the novice molecular modeler and the expert computational chemist. Chapter 1 shows how molecular modeling of peptidomimetics plays a key role in drug discovery. Specific examples of successful computer-aided drug design are spelled out. Chapter 2 is a definitive exposition on thermodynamic perturbation and thermodynamic integration approaches in molecular dynamics simulations. Three additional chapters elucidate molecular modeling of carbohydrates, the best empirical force fields to use in molecular mechanics, and molecular shape as a useful quantitative descriptor.

27902.63 RUR

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Kenny Lipkowitz B. Reviews in Computational Chemistry


This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics covered in Volume 18 include molecular modeling, computer-assisted molecular design (camd), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (qsar).

27902.63 RUR

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N.M. Ravindra Radiative Properties of Semiconductors


Optical properties, particularly in the infrared range of wavelengths, continue to be of enormous interest to both material scientists and device engineers. The need for the development of standards for data of optical properties in the infrared range of wavelengths is very timely considering the on-going transition of nano-technology from fundamental R&D to manufacturing. Radiative properties play a critical role in the processing, process control and manufacturing of semiconductor materials, devices, circuits and systems. The design and implementation of real-time process control methods in manufacturing requires the knowledge of the radiative properties of materials. Sensors and imagers operate on the basis of the radiative properties of materials. This book reviews the optical properties of various semiconductors in the infrared range of wavelengths. Theoretical and experimental studies of the radiative properties of semiconductors are presented. Previous studies, potential applications and future developments are outlined. In Chapter 1, an introduction to the radiative properties is presented. Examples of instrumentation for measurements of the radiative properties is described in Chapter 2. In Chapters 3-11, case studies of the radiative properties of several semiconductors are elucidated. The modeling and applications of these properties are explained in Chapters 12 and 13, respectively. In Chapter 14, examples of the global infrastructure for these measurements are illustrated.

2879.53 RUR

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Domasius Nwabunma Polyolefin Composites


This guide to the properties and applications of polyolefin composites consolidates information to help the reader compare, select, and integrate a material solution as needed. It covers polyolefin microcomposites, polyolefin nanocomposites, and advanced polyolefin nano and molecular composites and discusses processing, morphological characterization, crystallization, structure and properties, and performance evaluation at micro and nano structural levels. It details modeling and simulation, engineering performance properties, and applications. This is a practical, hands-on reference for practicing professionals as well as graduate students.

19346.11 RUR

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Группа авторов Polymer Analysis


This book introduces the techniques used for the analysis of polymers. It covers the main aspects of polymer science and technology; identification, polymerization, molecular weight, structure, surface properties, degradation and mechanical properties. * Clear explanations of each analytical technique * Describes the application of techniques to the study of polymers * Encourages learning through numerous self-assessment questions and answers * Structured for flexible learning

20732.6 RUR

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Ward Ian M. Mechanical Properties of Solid Polymers


Providing an updated and comprehensive account of the properties of solid polymers, the book covers all aspects of mechanical behaviour. This includes finite elastic behavior, linear viscoelasticity and mechanical relaxations, mechanical anisotropy, non-linear viscoelasicity, yield behavior and fracture. New to this edition is coverage of polymer nanocomposites, and molecular interpretations of yield, e.g. Bowden, Young, and Argon. The book begins by focusing on the structure of polymers, including their chemical composition and physical structure. It goes on to discuss the mechanical properties and behaviour of polymers, the statistical molecular theories of the rubber-like state and describes aspects of linear viscoelastic behaviour, its measurement, and experimental studies. Later chapters cover composites and experimental behaviour, relaxation transitions, stress and yielding. The book concludes with a discussion of breaking phenomena.

15203.91 RUR

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Jie Liang Models and Algorithms for Biomolecules and Molecular Networks


By providing expositions to modeling principles, theories, computational solutions, and open problems, this reference presents a full scope on relevant biological phenomena, modeling frameworks, technical challenges, and algorithms. Up-to-date developments of structures of biomolecules, systems biology, advanced models, and algorithms Sampling techniques for estimating evolutionary rates and generating molecular structures Accurate computation of probability landscape of stochastic networks, solving discrete chemical master equations End-of-chapter exercises

10194.43 RUR

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Richard A Pethrick Polymer Structure Characterization


The different physical properties displayed by low molar mass organic materials and polymers are a result of their molecular organisation. In order to understand the structure – property relationship of a material it is necessary to first look at the interactions at a molecular level. This new edition of Polymer Structure Characterization provides readers with the background needed to understand the factors that influence molecular organization and how this affects the morphology and bulk physical properties of a material. In order to introduce the concepts, the book first looks at small molecular systems and builds up to complex macromolecular systems. The second edition has been fully revised and updated to include new examples and references. Topics covered include: organic crystals, liquid crystals, plastic crystals, polymer crystal growth, amorphous glassy materials, polymer surfaces and interfaces, colloids and molecular organization in liquids as well as two new chapters on self-assembly and biopolymer systems. The book is intended to provide complimentary material for a range of undergraduate and postgraduate courses in materials science, molecular chemistry and chemical physics. In addition to polymer and material scientists, the book would also be of interest to chemists and physicists studying the properties of organic materials.

7558.76 RUR

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Группа авторов Molecular Magnetic Materials


A comprehensive overview of this rapidly expanding interdisciplinary field of research. After a short introduction to the basics of magnetism and molecular magnetism, the text goes on to cover specific properties of molecular magnetic materials as well as their current and future applications. Design strategies for acquiring molecular magnetic materials with desired physical properties are discussed, as are such multifunctional materials as high Tc magnets, chiral and luminescent magnets, magnetic sponges as well as photo- and piezo-switching magnets. The result is an excellent resource for materials scientists, chemists, physicists and crystal engineers either entering or already working in the field.

14094.64 RUR

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Peter Dyson Fluid Properties at Nano/Meso Scale


Today’s scientific and engineering community has a good grasp on how to model fluid flows at macro and molecular scales, with well-developed theory and supporting technologies. Between these two extremes lies the nano/meso scale (i.e. in the range of 50nm-500nm) where fluid flow models continue to be problematic. Continuum models used at macro scales assume a negligible influence from molecular interactions, while molecular models do not predict flow well at nano/meso dimensions. The solution, and the subject of this book, is to use elements from both to capture correctly the proper physics (from the molecular scale) and provide a description in terms of useful fluid properties (as characterized on the continuum scale). Fluid Properties at Nano/Meso Scale is based on the authors’ past five years’ research that has yielded new innovations in fluid simulation strategies at the nano/meso scale. The authors approach this subject in a straightforward and easy to understand format, providing a first step into the subject for researchers at all levels. They present new tools that allow the numerical computation of fluid properties from first principles, enabling the reader to begin to model successfully fluids at nano/meso scale. It is hoped that these first steps will engender the further development and advancement of simulation techniques at this scale, and keep engineering simulation at the cutting edge of technology. Presents internationally leading developments in the field of fluid properties at nano/meso scale Provides the reader with the first steps to fluid modelling at nano/meso-scales as well as state-of-the-art applications Includes innovative and new simulation techniques along with a detailed examination of existing numerical methods

12957.88 RUR

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Ernest Eliel L. Topics in Stereochemistry


This seminal series, first edited by Ernest Eliel, responsible for some of the major advances in stereochemistry and the winner of the ACS Priestley Medal in 1996, provides coverage of the major developments of the field of stereochemistry. The scope of this series is broadly defined to encompass all fields of chemical and biological sciences that are founded on molecular and supramolecular interactions. Insofar as chemical, physical, and biological properties are determined by molecular shape and structure, the importance of stereochemistry is fundamental to and consequential for all natural sciences. Topics in Stereochemistry serves as a multidisciplinary series that enriches all of chemistry. Aimed at advanced students, university professors and teachers as well as researchers in pharmaceutical, agricultural, biotechnological, polymer, materials, and fine chemical industries, Topics in Stereochemistry publishes definitive and scholarly reviews in stereochemistry and has long been recognized as the gold standard reference work in this field. Covering the effect of chirality on all aspects of molecular interaction from the fundamental physical chemical properties of molecules and their molecular physics to the application of chirality in new areas such as its applications in materials science, Topics in Stereochemistry explores a wide variety of properties, both physical and chemical of isomers with a view to their applications in a number of disciplines from biochemistry to materials science.

14167.28 RUR

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Ernest Eliel L. Topics in Stereochemistry


This seminal series, first edited by Ernest Eliel, responsible for some of the major advances in stereochemistry and the winner of the ACS Priestley Medal in 1996, provides coverage of the major developments of the field of stereochemistry. The scope of this series is broadly defined to encompass all fields of chemical and biological sciences that are founded on molecular and supramolecular interactions. Insofar as chemical, physical, and biological properties are determined by molecular shape and structure, the importance of stereochemistry is fundamental to and consequential for all natural sciences. Topics in Stereochemistry serves as a multidisciplinary series that enriches all of chemistry. Aimed at advanced students, university professors and teachers as well as researchers in pharmaceutical, agricultural, biotechnological, polymer, materials, and fine chemical industries, Topics in Stereochemistry publishes definitive and scholarly reviews in stereochemistry and has long been recognized as the gold standard reference work in this field. Covering the effect of chirality on all aspects of molecular interaction from the fundamental physical chemical properties of molecules and their molecular physics to the application of chirality in new areas such as its applications in materials science, Topics in Stereochemistry explores a wide variety of properties, both physical and chemical of isomers with a view to their applications in a number of disciplines from biochemistry to materials science.

23237.79 RUR

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