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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.

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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.

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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.

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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.

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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.

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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

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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!

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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.

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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.

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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.

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Modeling of Molecular Properties: Amazon.de: Comba, Peter ...

Modeling of Molecular Properties | Comba, Peter | ISBN: 9783527330218 | Kostenloser Versand für alle Bücher mit Versand und Verkauf duch Amazon.

Peter Comba Comba Group - Inorganic Chemistry - University ...

Molecular Modeling; Teaching; Facilities; Links; Map; IWR; IWH; CaRLa; MPS MatterToLife; Spinfun; Internal; Contact. University of Heidelberg > Faculties > Chemistry and Earth Sciences > Institute of Inorganic Chemistry > Comba > Prof. Dr. Peter Comba . Room: 260 Im Neuenheimer Feld 270 69120 Heidelberg. Phone: +49 6221 54-8453 Fax: +49 6221 54-6617. Email: [email protected] ...

Edited by Peter Comba Modeling of Molecular Properties ...

Edited by Peter Comba Modeling of Molecular Properties Wiley-VCH, September 2011, 485 pp. 142 euro (hardback) ISBN 978-3-527-33021-8

Molecular Modeling of Inorganic Compounds | Peter Comba ...

Molecular Modeling of Inorganic Compounds Peter Comba, Trevor W. Hambley, Bodo Martin. 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 ...

Molecular Modeling of Inorganic Compounds | Peter Comba ...

Molecular Modeling of Inorganic Compounds Peter Comba, Trevor W. Hambley This book explains the applications of molecular modeling to inorganic and coordination compounds. It offers a general introduction to molecular modeling, and then presents examples illustrating its wide range of applicability to metal complexes.

Molecular Modeling of Inorganic Compound von Peter Comba ...

Molecular Modeling of Inorganic Compounds, w. CD-ROM. von Peter Comba; Trevor W. Hambley. Rezension verfassen. Hardcover 210.80 € Hardcover 326 Seiten; 175 SW-Abb., 2 Farbabb.; 247 mm x 178 mm Sprache English 2009 Wiley-VCH ISBN 978-3-527-31799-8. Hardcover 210,80 € Versand kostenlos innerhalb Österreichs. Besorgungstitel, genauer Liefertermin auf Anfrage! In den Warenkorb Auf Meine Liste ...

Molecular Modeling of Inorganic Compounds - Peter Comba ...

Molecular Modeling of Inorganic Compounds. Peter Comba, Trevor W. Hambley, Bodo Martin. John Wiley & Sons, Jul 10, 2009 - Science - 344 pages. 0 Reviews ...

Molecular modeling of inorganic compounds : Comba, Peter ...

Comba, Peter. Publication date 2001 Topics Inorganic compounds -- Mathematical models, Chemical models, Composes inorganiques -- Modeles mathematiques, Modeles chimiques, Chemical models, Inorganic compounds -- Mathematical models, Molecular modelling, Anorganische verbindingen, Moleculaire dynamica, Elektronenoverdracht, Organometaalverbindingen, Stereoselectiviteit, Composes inorganiques ...

Modeling of Molecular Properties 1, Comba, Peter - Amazon.com

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.

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Molecular Modeling of Inorganic Compound von Peter Comba ...

APPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling List of Books on Molecular Modeling List of Reviews in the Field of Inorganic Molecular Modeling List of Publications on the Momec Force Field + CD with full software version and tutorial supplements. Biografische Anmerkung zu den Verfassern. Peter Comba is Professor of Inorganic Chemistry at the University of ...

Molecular Modeling of Inorganic Compounds: Comba, Peter ...

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg.

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Molecular Modeling of Inorganic Compounds. Peter Comba, Trevor W. Hambley, Bodo Martin. ISBN: 978-3-527-62813-1. 330 pages. July 2009. Description. 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 ...

Peter Comba (Author of Modeling of Molecular Properties)

Peter Comba is the author of Modeling of Molecular Properties (3.00 avg rating, 1 rating, 0 reviews, published 2011), Structure and Function (0.0 avg rat...

Wiley: Molecular Modeling of Inorganic Compounds, 3rd ...

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane ...

Molecular Modeling of Inorganic Compounds - Peter Comba ...

Autorentext Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria ...

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Peter COMBA | Professor (Full) | Prof. Dr. | Universität ...

Peter Comba Laura Gasque Two dinuclear complexes with Cu···Cu distances above 7 Å were characterized by X-ray diffraction, EPR spectroscopy, solution speciation, and cyclic voltammetry.

Edited by Peter Comba Modeling of Molecular Properties ...

Request PDF | On Jul 1, 2013, David J. D. Wilson published Edited by Peter Comba Modeling of Molecular Properties Wiley-VCH, September 2011, 485 pp. 142 euro (hardback) ISBN 978-3-527-33021-8 ...

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Modeling of Molecular Properties Peter Comba. 0 ratings by Goodreads. ISBN 10: 3527330216 / ISBN 13: 9783527330218. Published by Wiley VCH, 2011. New Condition: New. Save for Later. From Books2Anywhere (Fairford, GLOS, United Kingdom) AbeBooks Seller Since 11 June 1999 Seller Rating. Quantity Available: > 20. View all copies of this book. Buy New Price: £ 108.21 Convert Currency. Shipping ...

Modeling of Molecular Properties - ISBN: 9783527636426 ...

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.

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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.

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Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his diploma in chemistry from ETH and his PhD in 1981 from the University of Neuchatel, Switzerland. After postdoctoral positions at the Australi...

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Molecular Modeling of Inorganic Compounds | Comba, Peter, Hambley, Trevor W., Martin, Bodo | ISBN: 0003527317996 | Kostenloser Versand für alle Bücher mit Versand ...

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Molecular modeling by Comba, Peter. Publication date 1995 Topics Fysische chemie, molecular conformation, optische eigenschappen, optical properties, Physical Chemistry, Chemical models, Inorganic compounds -- Mathematical models, Metallkomplexe, Molekulardesign, Modellen, Anorganische chemie, Molecular modelling, Modeltheorie, Composés organométalliques -- Modèles mathématiques, Composés ...

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Peter Comba Books - List of books by Peter Comba

Books by Peter Comba. Electronic Structure and Number Theory. Author: Jan C.A. Boeyens (Editor ), Peter Comba (Editor) ... Author: Jan C.A. Boeyens (Editor), Peter Comba (Editor) Hardcover Jan 2013. List Price: $299.00. Compare Prices. Molecular Modeling and Dynamics of Bioinorganic Systems (Nato Science Partnership Subseries. Author: Lucia Banci (Editor ), Peter Comba (Editor) Paperback Oct ...

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3rd ed / Peter Comba, Trevor W. Hambley and Bodo Martin. Online Zugang: Full text for the University of St. Gallen

‪Peter Comba‬ - ‪Google Scholar‬

‪Professor of Chemistry, Universität Heidelberg‬ - ‪Cited by 11,094‬ - ‪Coordination Chemistry‬ - ‪Bioinorganic Chemistry‬ - ‪Computational Chemistry‬ - ‪Oxidation Catalysis‬ - ‪Medicinal Chemistry‬

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Prof. Dr. Peter Comba - Uni Heidelberg - Alle Lehrveranstaltungen und Bewertungen

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Comba Telecom - Antennas & Subsystems

Comba Telecom is a global leading solutions and services provider of wireless and information communications systems with its own R&D facilities, manufacturing base, and sales and service teams. The Company offers a comprehensive suite of products and services including wireless access, wireless enhancement, antenna and subsystems and wireless transmission to its global customers.

Model Railway Spares - Hornby - Bachmann - Peters Spares

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Peter Comba - Cochemist

Solution and solid state structures and magnetism of a series of linear trinuclear compounds with a hexacoordinate LnIII and two terminal NiII centers

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).

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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

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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

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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.

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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

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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.

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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.

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Isaac Bersuker B. Electronic Structure and Properties of Transition Metal Compounds. Introduction to the Theory


With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

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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.

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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.

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