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Seit vielen Jahren praxisbewährt! Auch dieser 18. Band der Reihe Reviews in Computational Chemistry gibt Studenten und Forschern einen Einblick in Rechenverfahren, die sie anwenden wollen, ohne daß die theoretischen Grundlagen zu ihrem Arbeitsgebiet gehören. Das methodische Spektrum umfaßt Molecular Modeling, Quantenchemie, CAMD, QSAR, Molekülmechanik und -dynamik. Mit einem Autoren- und einem Stichwortverzeichnis sowie einer ausführlichen Softwareliste, die Hunderte von Programmen, Dienstleistungen und Anbietern umfaßt.
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. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.
The 2003 International Conference "Hydrogen Materials Science and Chemistry of Carbon Nanomaterials" was held in September 2003. In the tradition of the earlier ICHMS conferences, this meeting served as an interdisciplinary forum for the presentation and discussion of the most recent research on transition to hydrogen-based energy systems, technologies for hydrogen production, storage, utilization, materials, energy and environmental problems. The aim of the volume is to provide an overview of the latest scientific results on research and development in the different topics cited above. The representatives from industry, public laboratories, universities and governmental agencies have presented the most recent advances in hydrogen concepts, processes and systems, to evaluate current progress in these areas of investigations and to identify promising research directions for the future.
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
The first edition of this book, Chemical Warfare Agents: Toxicity at Low Levels, was published just prior to the terrorist attacks of September 11, 2001. The second edition titled, Chemical Warfare Agents: Pharmacology, Toxicology, and Therapeutics, included new epidemiological and clinical studies of exposed or potentially exposed populations; new treatment concepts and products; improved organization of the national response apparatus addressing the potential for CWA terrorism; and improved diagnostic tests that enable rapid diagnosis and treatment. Since the second edition, the chemical warfare agent community has worked hard to advance research for protection and treatment and develop/improve response approaches for individuals and definitive care. Consequently, in addition to updating previous chapters, Chemical Warfare Agents: Biomedical and Psychological Effects, Medical Countermeasures, and Emergency Response, Third Edition features several new chapters that address the Syrian War, chemical destruction, the Organisation for the Prohibition of Chemical Weapons, biomarkers for chemical warfare agent exposure, field sensors, aircraft decontamination, lung/human on a chip, chemical warfare response decision making, and other research advancements. Features: Describes the newest medical interventions, and the latest technologies deployed in the field, as well as developments in the international response to CW usage highlighting recent events in the Middle East Discusses the latest in organizational/interagency partitioning in terms of responsibilities for emergency response, not just in the United States but at the international level—whether prevention, mitigation, medical care, reclamation, or medico-legal aspects of such response Contains the most current research from bench-level experts The third edition contains the most up-to-date and comprehensive coverage of the question of chemical warfare agent employment on the battlefield or in terrorism. Edited by workers that have been in the field for 35+ years, it remains faithful to the scientific "constants," while evaluating and crediting the advances by the industry that have made us safer.
This book encompasses the fundamental concepts of Nanochemistry that involve the self-assemblage of nanostructures, surface stabilization, and functionalization of nanoparticles. It’s a review of the work of world-renowned scientists and is the first of its kind that gives a detailed fundamental understanding of physical, chemical, and biological methods of nanoparticle synthesis. There is a comprehension of different characterization techniques of nanoparticles. This book, for the first time, explains applications of such nanochemicals in nanomedicine, nanoimmunomedicine, lab-on-a-chip, organ-on-a-chip, bioimplants, cyborgs, hydrogen storage, electrochemical splitting of water, and construction industries.
Industrial Arene Chemistry Explore the wide array of uses for aromatic hydrocarbons in this comprehensive reference Aromatics are a class of compounds—normally but not exclusively organic—which tend to be produced as by-products of various industrial processes. Their importance as petrochemical materials in themselves, along with the range of inter-relations between different aromatic chemicals, creates a complex and opportunity-filled market for aromatics. Industrial Arene Chemistry provides a thorough look at the conventional techniques required to use and produce these aromatic hydrocarbons. Beginning with an overview of the global aromatic market—including, but not limited to, manufacturers, markets of BTX, and downstream functional aromatics, aromatics derived from renewable sources, and economic forecasts—the book will also explore the impact shifting environmental factors will have on the future of aromatic chemistry. The text further explores BTX production processes differentiated according to the raw materials used. Importantly, this will establish the importance and growth of the biobased chemical industry. Industrial Arene Chemistry readers will also find: Case studies that describe major elements of specific technologies prototyped by contributors/companies as part of ongoing market development efforts Process chapters that include summaries of the conventional techniques and a more detailed discussion of recent high-impact studies Recent advances in conventional aromatic reactions, including alkylation, acylation and carboxylation, hydrogenation/reduction, oxidation, nitration/amination, sulfonation, and halogenation Industrial Arene Chemistry is a useful reference for chemists and chemical engineers who work with aromatics.