Download or read book Massively Parallel Processing Applications and Development written by L. Dekker and published by Elsevier. This book was released on 2013-10-22 with total page 996 pages. Available in PDF, EPUB and Kindle. Book excerpt: The contributions of a diverse selection of international hardware and software specialists are assimilated in this book's exploration of the development of massively parallel processing (MPP). The emphasis is placed on industrial applications and collaboration with users and suppliers from within the industrial community consolidates the scope of the publication. From a practical point of view, massively parallel data processing is a vital step to further innovation in all areas where large amounts of data must be processed in parallel or in a distributed manner, e.g. fluid dynamics, meteorology, seismics, molecular engineering, image processing, parallel data base processing. MPP technology can make the speed of computation higher and substantially reduce the computational costs. However, to achieve these features, the MPP software has to be developed further to create user-friendly programming systems and to become transparent for present-day computer software. Application of novel electro-optic components and devices is continuing and will be a key for much more general and powerful architectures. Vanishing of communication hardware limitations will result in the elimination of programming bottlenecks in parallel data processing. Standardization of the functional characteristics of a programming model of massively parallel computers will become established. Then efficient programming environments can be developed. The result will be a widespread use of massively parallel processing systems in many areas of application.
Download or read book AB INITIO Molecular Orbital Theory written by Warren J. Hehre and published by Wiley-Interscience. This book was released on 1986-03-24 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
Download or read book Quantum and Semiclassical Trajectories Development and Applications written by Yujun Zheng and published by Frontiers Media SA. This book was released on 2023-08-02 with total page 113 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Biochemistry written by Leif A. Eriksson and published by Elsevier. This book was released on 2001-02-19 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science. This volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess.A wide range of computational approaches, from classical MD and Monte Carlo methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered. The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.
Download or read book NEC Research Development written by and published by . This book was released on 2003 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Chemistry Methods in Structural Biology written by Christo Christov and published by Academic Press. This book was released on 2011-09-23 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology
Download or read book Vibrational Spectra Principles and Applications with Emphasis on Optical Activity written by P.L. Polavarapu and published by Elsevier. This book was released on 1998-09-17 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book originated out of a desire to combine topics on vibrational absorption, Raman scattering, vibrational circular dichroism (VCD) and Raman optical activity (VROA) into one source. The theoretical details of these processes are presented in ten different chapters. Using dispersive and Fourier transform techniques, the instrumentation involved in these spectral measurements are given in three chapters. Major emphasis is placed on the newer techniques, i.e. VCD and VROA, with the conventional vibrational absorption and vibrational Raman scattering methods incorporated as natural parts of the newer methods.Features of this book:• Comprehensive coverage of vibrational circular dichroism and vibrational Raman optical activity.• Coverage of theoretical and instrumental details.• A comprehensive survey of VCD and VROA applications is included, so that the reader can get an overview of theory, instrumentation and applications in one source.The topics covered are of an advanced level, which makes this book invaluable for graduate students and practising scientists in vibrational spectroscopy.
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Download or read book Kinetics and Dynamics written by Piotr Paneth and published by Springer Science & Business Media. This book was released on 2010-08-03 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.
Download or read book Applications of MO Theory in Organic Chemistry written by I.G. Csizmadia and published by Elsevier. This book was released on 2013-09-17 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of MO Theory in Organic Chemistry is a documentation of the proceedings of the First Theoretical Organic Chemistry meeting. This text is divided into five sections. Section A contains contributions ranging from the stereochemistry of stable molecules, radicals, and molecular ions, through hydrogen bonding and ion solvation to mathematical analyses of energy hypersurfaces. Section B deals with theoretical studies of organic reactions, including basecatalyzed hydrolysis, protonation, epoxidation, and electrophilic addition to double and triple bonds. Section C consists of topics starting with a qualitative configuration interaction treatment of thermal and photochemical organic reactions, followed by ab initio treatments of photochemical intermediates and a consideration of the role of Rydberg and valence-shell states in photochemistry. Section D provides analyses of methods for the determination and characterization of localized MO and discussions of correlated electron pair functions. Section E covers a very wide range from the application of statistical physics to the treatment of molecular interactions with their environments to a challenge to theoretical organic chemists in the field of natural products, and an introduction to information theory in organic chemistry. This book is a good source of information for students and researchers conducting study on the many areas in theoretical organic chemistry.
Download or read book Drug Discovery and Development written by Michael Williams and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 453 pages. Available in PDF, EPUB and Kindle. Book excerpt: The conceptual process of drug discovery is one that is often the result of an identified need in a defined disease area. This need represents a mandate from the marketing department of a phar maceutical company or a breakthrough at the research level that has agreed applicability in response to a valid therapeutic demand. Although the intelligent design and development of new thera peutic entities, as evidenced by Sir James Black's H -receptor an 2 tagonist cimetidine (Tagamet), is intellectually satisfying, many novel drugs arise from serendipity, from the chance observation of the research scientist or the clinician, that a compound has unex pected actions of use for the treatment of human disease states. Drugs that have been identified by this route include the antipsy chotic chlorpromazine and the putative anxiolytic buspirone. The events surrounding the process of drug discovery and de velopment are the theme of the present volume, which attempts to present, in a logical and lucid manner, the complexity of a process that is often naively assumed to represent nothing more than the identification of a new compound and its rapid introduction into humans, free of such complications as efficacy, selectivity, safety, bioavailability, toxicity, and need.
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-14 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Download or read book The World of Quantum Chemistry written by R. Daudel and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the First International Congress of Quantum Chemistry, held at Menton, France, July 4-10, 1973
Download or read book Chemistry Manufacture and Applications of Natural Rubber written by Shinzo Kohjiya and published by Woodhead Publishing. This book was released on 2021-03-24 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry, Manufacture and Applications of Natural Rubber, Second Edition presents the latest advances in the processing, properties and advanced applications of natural rubber (NR), drawing on state-of-the-art research in the field. Chapters cover manufacturing, processing and properties of natural rubber, describing biosynthesis, vulcanization for improved performance, strain-induced crystallization, self-reinforcement, rheology and mechanochemistry for processing, computer simulation of properties, scattering techniques and stabilizing agents. Applications covered include natural rubber, carbon allotropes, eco-friendly soft bio-composites using NR matrices and marine products, the use of NR for high functionality such as shape memory, NR for the tire industry, and natural rubber latex with advanced applications. This is an essential resource for academic researchers, scientists and (post)graduate students in rubber science, polymer science, materials science and engineering, and chemistry. In industry, this book enables professionals, R&D, and producers across the natural rubber, tire, rubber and elastomer industries, as well as across industries looking to use natural rubber products, to understand and utilize natural rubber for cutting-edge applications. - Explains the latest manufacture and processing techniques for natural rubber (NR) with enhanced properties - Explores novel applications of natural rubber across a range of industries, including current and potential uses - Discusses resources and utilization, and considers sustainable future development of natural rubber
Download or read book Adsorbents written by Ralph T. Yang and published by John Wiley & Sons. This book was released on 2003-08-01 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Adsorption promises to play an integral role in several future energy and environmental technologies, including hydrogen storage, CO removal for fuel cell technology, desulfurization of transportation fuels, and technologies for meeting higher standards on air and water pollutants. Ralph Yang's Adsorbents provides a single and comprehensive source of knowledge for all commercial and new sorbent materials, presenting the fundamental principles for their syntheses, their adsorption properties, and their present and potential applications for separation and purification. Chapter topics in this authoritative, forward-looking volume include: - Formulas for calculating the basic forces or potentials for adsorption - Calculation of pore-size distribution from a single adsorption isotherm - Rules for sorbent selection - Fundamental principles for syntheses/preparation, adsorption properties, and applications of commercially available sorbents - Mesoporous molecular sieves and zeolites - ̧-complexation sorbents and their applications - Carbon nanotubes, pillared clays, and polymeric resins Yang covers the explosion in the development of new nanoporous materials thoroughly, as the adsorption properties of some of these materials have remained largely unexplored. The whole of this book benefits from the new adsorbent designs made possible by the increase in desktop computing and molecular simulation, making Adsorbents useful to both practicing laboratories and graduate programs. Ralph Yang's comprehensive study contributes significantly to the resolution of separation and purification problems by adsorption technologies.
Download or read book Modern Physical Organic Chemistry written by Eric V. Anslyn and published by University Science Books. This book was released on 2006 with total page 1148 pages. Available in PDF, EPUB and Kindle. Book excerpt: In additionto covering thoroughly the core areas of physical organic chemistry -structure and mechanism - this book will escortthe practitioner of organic chemistry into a field that has been thoroughlyupdated.
Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
