molecular modelling principles and applications 2nd edition

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Molecular Modelling

Author : Andrew R. Leach
ISBN : 0582382106
Genre : Computers
File Size : 57. 71 MB
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Book is in the Baton Rouge Library (08/14/06).

Functional Materials

Author : Mario Leclerc
ISBN : 9783110307825
Genre : Technology & Engineering
File Size : 33. 1 MB
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"Functional Materials textbook is not simply a review of the vast body of literature of the recent years, as it holds the focus upon various aspects of application. Moreover, it selects only a few topics in favor of a solid and thorough treatment of the relevant aspects. This book comes in a good time, when a large body of academic literature has been accumulated and is waiting for a critical inspection in the light of the real demands of application." Professor Gerhard Wegner, Max-Planck Institute for Polymer Research, Mainz, Germany The chapters cover three important fields in the development of functional materials: energy, environment, and biomedical applications. These topics are explained and discussed from both an experimental and a theoretical perspective. Functional organic and inorganic materials are at the center of most technological breakthroughs. Therefore, the understanding of material properties is fundamental to the development of novel functionalities and applications.

Molecular Modeling Of Inorganic Compounds

Author : Peter Comba
ISBN : 9783527628131
Genre : Science
File Size : 44. 22 MB
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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. 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.

Molecular Modeling Of Geochemical Reactions

Author : James D. Kubicki
ISBN : 9781118845080
Genre : Science
File Size : 68. 88 MB
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Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials

Author : Beena Rai
ISBN : 9781439840795
Genre : Science
File Size : 32. 97 MB
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Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.

Chemosensors

Author : Binghe Wang
ISBN : 1118019571
Genre : Science
File Size : 61. 48 MB
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A thorough, accessible, and general overview of chemosensors Providing a comprehensive overview of chemosensors—organic molecules designed to bind and sense small molecules or metal ions—and their applications, Chemosensors: Principles, Strategies, and Applications is an accessible one-stop resource for analysts, clinicians, and graduate students studying advanced chemistry and chemosensing. Chemosensors function on a molecular level, generating a signal upon binding. The book reviews their synthesis, design, and applications for detecting biological and organic molecules as well as metal ions. The text highlights applications in drug discovery and catalyses that have not been well covered elsewhere. Covering such topics as molecular recognition, detection methods, design strategies, and important biological issues, the book is broken into four sections that examine intermolecular interactions, strategies in sensor design, detection methods, and case studies in metal, saccharide, and amino acid sensing. An indispensable source of information for chemical and biomedical experts using sensors, Chemosensors includes case studies to make the material both accessible and understandable to chemists of all backgrounds.

Volume Properties

Author : Emmerich Wilhelm
ISBN : 9781849738996
Genre : Science
File Size : 84. 46 MB
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Volumetric properties play an important role in research at the interface of physical chemistry and chemical engineering, but keeping up with the latest developments in the field demands a broad view of the literature. Presenting a collection of concise, focused chapters, this book offers a comprehensive guide to the latest developments in the field and a starting point for more detailed research. The chapters are written by acknowledged experts, covering theory, experimental methods, techniques, and results on all types of liquids and vapours. The editors work at the forefront of thermodynamics in mixtures and solutions and have brought together contributions from all areas related to volume properties, offering a synergy of ideas across the field. Graduates, researchers and anyone working in the field of volumes will find this book to be their key reference.

Structure Elucidation In Organic Chemistry

Author : Maria-Magdalena Cid
ISBN : 9783527664634
Genre : Science
File Size : 59. 78 MB
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Intended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. Special emphasis is placed on NMR and its application to absolute configuration determination and the analysis of molecular interactions. Adopting a practical point of view, the author team from academia and industry guarantees both solid methodology and applications essential for structure determination, equipping experts as well as newcomers with the tools to solve any structural problem.

Macromolecules

Author : Hans-Georg Elias
ISBN : 3527311742
Genre : Science
File Size : 70. 41 MB
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"Macromolecules" provides a broad survey of the entire subject; integrated representations of chemistry, physics, and technology; precise descriptions and definitions of basic phenomena; and balanced treatments of facts and theory. The book series thus intends to bridge the gap between introductory textbooks and the highly specialized texts and monographs that cover only part of polymer science and technology. Volume I is concerned with the fundamentals of chemical structure and principles of synthesis of macromolecules: constitution, configuration, conformation, polymerization equilibria, polymerization mechanisms (ionic, coordination, free-radical, step reactions, including solid-state and biochemical polymerizations), polymer reactions, and strategies for defined polymer architectures. Volume II discusses individual polymers and their industrial syntheses, Volume III the fundamentals of physical structures and properties, and Volume IV the processing and application of polymers as plastics, fibers, elastomers, thickeners, etc. The world of macromolecules in a nutshell.

Problems In Structural Inorganic Chemistry

Author : Wai-Kee Li
ISBN : 9780191633058
Genre : Science
File Size : 50. 10 MB
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This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.

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