Molecular Modelling

Principles and Applications

Author: Andrew R. Leach,Leach AR.

Publisher: Pearson Education

ISBN: 9780582382107

Category: Computers

Page: 744

View: 9670

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Book is in the Baton Rouge Library (08/14/06).
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Functional Materials

For Energy, Sustainable Development and Biomedical Sciences

Author: Mario Leclerc,Robert Gauvin

Publisher: Walter de Gruyter GmbH & Co KG

ISBN: 3110307820

Category: Technology & Engineering

Page: 493

View: 4815

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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.
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Molecular Modeling of Inorganic Compounds

Author: Peter Comba,Trevor W. Hambley,Bodo Martin

Publisher: John Wiley & Sons

ISBN: 3527628134

Category: Science

Page: 344

View: 2256

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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.
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Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Author: Beena Rai

Publisher: CRC Press

ISBN: 1439840792

Category: Science

Page: 398

View: 1616

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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.
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Molecular Modeling of Geochemical Reactions

An Introduction

Author: James D. Kubicki

Publisher: John Wiley & Sons

ISBN: 1118845080

Category: Science

Page: 440

View: 6872

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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.
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Chemosensors

Principles, Strategies, and Applications

Author: Binghe Wang,Eric V. Anslyn

Publisher: John Wiley & Sons

ISBN: 9781118019573

Category: Science

Page: 524

View: 6541

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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.
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Macromolecules

Volume 3: Physical Structures and Properties

Author: Hans-Georg Elias

Publisher: Wiley-VCH

ISBN: 9783527311743

Category: Science

Page: 699

View: 8632

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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.
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Synthesis, Properties, and Applications of Oxide Nanomaterials

Author: José A. Rodriguez,Marcos Fernández-García

Publisher: Wiley-Interscience

ISBN: N.A

Category: Technology & Engineering

Page: 733

View: 8200

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Current oxide nanomaterials knowledge to draw from and build on Synthesis, Properties, and Applications of Oxide Nanomaterials summarizes the existing knowledge in oxide-based materials research. It gives researchers one comprehensive resource that consolidates general theoretical knowledge alongside practical applications. Organized by topic for easy access, this reference: * Covers the fundamental science, synthesis, characterization, physicochemical properties, and applications of oxide nanomaterials * Explains the fundamental aspects (quantum-mechanical and thermodynamic) that determine the behavior and growth mode of nanostructured oxides * Examines synthetic procedures using top-down and bottom-up fabrication technologies involving liquid-solid or gas-solid transformations * Discusses the sophisticated experimental techniques and state-of-the-art theory used to characterize the structural and electronic properties of nanostructured oxides * Describes applications such as sorbents, sensors, ceramic materials, electrochemical and photochemical devices, and catalysts for reducing environmental pollution, transforming hydrocarbons, and producing hydrogen With its combination of theory and real-world applications plus extensive bibliographic references, Synthesis, Properties, and Applications of Oxide Nanomaterials consolidates a wealth of current, complex information in one volume for practicing chemists, physicists, and materials scientists, and for engineers and researchers in government, industry, and academia. It's also an outstanding reference for graduate students in chemistry, chemical engineering, physics, and materials science.
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