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Author : Uwe Harms
Publisher : Springer Science & Business Media
ISBN 13 : 3642501753
Total Pages : 170 pages
Book Rating : 4.6/5 (425 download)
Download or read book Supercomputer and Chemistry 2 written by Uwe Harms and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ottobrunn, November 19-20, 1990
Author : Michel Dupuis
Publisher : Springer
ISBN 13 : 3642510604
Total Pages : 319 pages
Book Rating : 4.6/5 (425 download)
Download or read book Supercomputer Simulations in Chemistry written by Michel Dupuis and published by Springer. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: Awareness of the need and potential of supercomputers for scientific and engineering research has grown tremendously in the past few years. It has culminated in the Super computer Initiative undertaken two years aga by the National Science Foundation and presently under full development in the United States. Similar initiatives are under way in several European countries and in Japan too. Thus the organization of a symposium on 'Supercomputer Simulations in Chemistry' appeared timely, and such a meeting was held in Montreal (Canada) in August 1985, sponsored by IBM-Kingston and IBM-Canada, and organized by Dr. Enrico Clementi and Dr. Michel Dupuis. In connection with this, IBM's support of the Cornell University Supercomputer Center, several projects in the IBM Research Division, the experimental parallel engine (ICAP) assembled at IBM-Kingston, and the announcement (Fall 1985) of an add-on vector feature to the 3090 IBM mainframe underscore IBM's commitment to high-end scientific/engineering computing. The papers presented in this volume discuss topics in quantum mechanical and statis tical mechanical simulations, both of which test the limits of computer hardware and soft ware. Already a great deal of effort has been put into using vector supercomputers in these two areae. Much more is needed and, without doubt, ie bound to happen. To start, an historical perspective of computational quantum chemistry is provided by Professor Löwdin. The contribution by Ohno and co-workers gives an indication of the present status of Japanese supercomputers. Kutzelnigg et al. , Bauschlicher et al. , and Guest et al.
Author : Uwe Harms
Publisher : Springer Science & Business Media
ISBN 13 : 3642759173
Total Pages : 142 pages
Book Rating : 4.6/5 (427 download)
Download or read book Supercomputer and Chemistry written by Uwe Harms and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume represents the contributions of the 1989 IABG workshop on supercomputers and chemistry.
Author : Björn O. Roos
Publisher : Springer Science & Business Media
ISBN 13 : 364257890X
Total Pages : 342 pages
Book Rating : 4.6/5 (425 download)
Download or read book Lecture Notes in Quantum Chemistry II written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Author : Gerardo Cisneros
Publisher : World Scientific
ISBN 13 : 9814545805
Total Pages : 421 pages
Book Rating : 4.8/5 (145 download)
Download or read book Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence written by Gerardo Cisneros and published by World Scientific. This book was released on 1997-10-31 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Author : Vladimir Voevodin
Publisher : Springer Nature
ISBN 13 : 3030646165
Total Pages : 660 pages
Book Rating : 4.0/5 (36 download)
Download or read book Supercomputing written by Vladimir Voevodin and published by Springer Nature. This book was released on 2020-12-05 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed post-conference proceedings of the 6th Russian Supercomputing Days, RuSCDays 2020, held in Moscow, Russia, in September 2020.* The 51 revised full and 4 revised short papers presented were carefully reviewed and selected from 106 submissions. The papers are organized in the following topical sections: parallel algorithms; supercomputer simulation; HPC, BigData, AI: architectures, technologies, tools; and distributed and cloud computing. * The conference was held virtually due to the COVID-19 pandemic.
Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461574161
Total Pages : 256 pages
Book Rating : 4.4/5 (615 download)
Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-12-01 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Author : J.T. Devreese
Publisher : Springer Science & Business Media
ISBN 13 : 1461306590
Total Pages : 253 pages
Book Rating : 4.4/5 (613 download)
Download or read book Scientific Computing on Supercomputers II written by J.T. Devreese and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: The International Workshop on "The Use of Supercomputers in Theoretical Science" took place on November 29 and 30, 1989 at the University of Antwerp (UIA), Antwerpen, Belgium. It was the fifth in a series of workshops, the first of which took place in 1984. The principal aim of these workshops is to present the state-of-the-art in scientific large scale and high speed computation. Computational science has developed into a third methodology equally important now as its theoretical and experimental companions. Gradually academic researchers acquired access to a variety of supercomputers and as a consequence computational science has become a major tool for their work. It is a pleasure to thank the Belgian National Science Foundation (NFWO-FNRS) and the Ministry of Scientific Affairs for sponsoring the workshop. It was organized both in the framework of the Third Cycle "Vectorization, Parallel Processing and Supercomputers" and the "Governemental Program in Information Technology"~ We also very much would like to thank the University of Antwerp (Universitaire Instelling Antwerpen - UIA) for financial and material support. Special thanks are due to Mrs. H. Evans for the typing and editing of the manuscripts and for the preparation of the author and subject index.
Author : Mohane S. Coumar
Publisher : Academic Press
ISBN 13 : 0128223138
Total Pages : 522 pages
Book Rating : 4.1/5 (282 download)
Download or read book Molecular Docking for Computer-Aided Drug Design written by Mohane S. Coumar and published by Academic Press. This book was released on 2021-02-17 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 047012606X
Total Pages : 547 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 2 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Author :
Publisher :
ISBN 13 :
Total Pages : 836 pages
Book Rating : 4.3/5 (91 download)
Download or read book Directory of Published Proceedings written by and published by . This book was released on 1996 with total page 836 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : M. Defranceschi
Publisher : Springer Science & Business Media
ISBN 13 : 3642572375
Total Pages : 247 pages
Book Rating : 4.6/5 (425 download)
Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126094
Total Pages : 482 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 5 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt
Author :
Publisher :
ISBN 13 :
Total Pages : 1044 pages
Book Rating : 4.3/5 (129 download)
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 1044 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author : Stephen A. Jarvis
Publisher : Springer
ISBN 13 : 3319102141
Total Pages : 303 pages
Book Rating : 4.3/5 (191 download)
Download or read book High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation written by Stephen A. Jarvis and published by Springer. This book was released on 2014-09-30 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed proceedings of the 4th International Workshop, PMBS 2013 in Denver, CO, USA in November 2013. The 14 papers presented in this volume were carefully reviewed and selected from 37 submissions. The selected articles broadly cover topics on massively parallel and high-performance simulations, modeling and simulation, model development and analysis, performance optimization, power estimation and optimization, high performance computing, reliability, performance analysis, and network simulations.
Author : Aleksander Byrski
Publisher : Springer Nature
ISBN 13 : 3030865827
Total Pages : 135 pages
Book Rating : 4.0/5 (38 download)
Download or read book Computer Science Protecting Human Society Against Epidemics written by Aleksander Byrski and published by Springer Nature. This book was released on 2021-09-01 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed post-conference proceedings of the First IFIP TC 5 International Conference on Computer Science Protecting Human Society Against Epidemics, ANTICOVID 2021, held virtually in June 2021. The 7 full and 4 short papers presented were carefully reviewed and selected from 20 submissions. The papers are concerned with a very large spectrum of problems, ranging from linguistics for automatic translation of medical terms, to a proposition for a worldwide system of fast reaction to emerging pandemic.
