Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules
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Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules
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Author : Antonio Laganà
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules written by Antonio Laganà and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.
Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules
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Author : Antonio Lagana
language : en
Publisher:
Release Date : 1989-06-30
Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules written by Antonio Lagana and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989-06-30 with categories.
The Chemical Dynamics And Kinetics Of Small Radicals
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Author : Kopin Liu
language : en
Publisher: World Scientific
Release Date : 1995
The Chemical Dynamics And Kinetics Of Small Radicals written by Kopin Liu and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Science categories.
This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
Dynamics Of Molecules And Chemical Reactions
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Author : Robert Wyatt
language : en
Publisher: CRC Press
Release Date : 1996-06-27
Dynamics Of Molecules And Chemical Reactions written by Robert Wyatt and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-06-27 with Science categories.
Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.
Algorithms And Architectures For Parallel Processing Proceedings Of The 1997 3rd International Conference
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Author : Andrzej Marian Goscinski
language : en
Publisher: World Scientific
Release Date : 1997-11-15
Algorithms And Architectures For Parallel Processing Proceedings Of The 1997 3rd International Conference written by Andrzej Marian Goscinski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-11-15 with categories.
The IEEE Third International Conference on Algorithms and Architectures for Parallel Processing (ICA3PP-97) will be held in Melbourne, Australia from December 8th to 12th, 1997. The purpose of this important conference is to bring together developers and researchers from universities, industry and government to advance science and technology in distributed and parallel systems and processing.
Molecular Physics And Hypersonic Flows
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Author : M. Capitelli
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Molecular Physics And Hypersonic Flows written by M. Capitelli and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Molecular Physics and Hypersonic Flows bridges the gap between the fluid dynamics and molecular physics communities, emphasizing the role played by elementary processes in hypersonic flows. In particular, the work is primarily dedicated to filling the gap between microscopic and macroscopic treatments of the source terms to be inserted in the fluid dynamics codes. The first part of the book describes the molecular dynamics of elementary processes both in the gas phase and in the interaction with surfaces by using quantum mechanical and phenomenological approaches. A second group of contributions describes thermodynamics and transport properties of air components, with special attention to the transport of internal energy. A series of papers is devoted to the experimental and theoretical study of the flow of partially ionized gases. Subsequent contributions treat modern computational techniques for 3-D hypersonic flow. Non-equilibrium vibrational kinetics are then described, together with the coupling of vibration-dissociation processes as they affect hypersonic flows. Special emphasis is given to the interfacing of non-equilibrium models with computational fluid dynamics methods. Finally, the last part of the book deals with the application of direct Monte Carlo methods in describing rarefied flows.
Computing Methods In Applied Sciences And Engineering
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Author : R. Glowinski
language : en
Publisher: SIAM
Release Date : 1990-01-01
Computing Methods In Applied Sciences And Engineering written by R. Glowinski and has been published by SIAM this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990-01-01 with Science categories.
"Proceedings of the Ninth International Conference on Computing Methods in Applied Sciences and Engineering, Paris, France, January 29-February 2, 1990"--T.p. verso.
Advances In Atomic Molecular And Optical Physics
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Author :
language : en
Publisher: Elsevier
Release Date : 1994-07-26
Advances In Atomic Molecular And Optical Physics written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-07-26 with Science categories.
The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia
State Selected And State To State Ion Molecule Reaction Dynamics Volume 82 Part 2
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Author : Michael Baer
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-08
State Selected And State To State Ion Molecule Reaction Dynamics Volume 82 Part 2 written by Michael Baer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-08 with Science categories.
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Time Dependent Quantum Molecular Dynamics
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Author : J. Broeckhove
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
Time Dependent Quantum Molecular Dynamics written by J. Broeckhove and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Science categories.
From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matter was covered including time resolved laser chemistry, intramolecular dynamics, photodissociation dynamics, reactive and inelastic collisions as well as new time dependent methodologies. This diversity in applications is reflected in the contributions included in this volume .