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3 edition of Supercomputer algorithms for reactivity, dynamics, and kinetics of small molecules found in the catalog.

Supercomputer algorithms for reactivity, dynamics, and kinetics of small molecules

NATO Advanced Research Workshop on Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules (1988 Colombella, Italy)

Supercomputer algorithms for reactivity, dynamics, and kinetics of small molecules

by NATO Advanced Research Workshop on Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules (1988 Colombella, Italy)

  • 240 Want to read
  • 17 Currently reading

Published by Kluwer Academic Publishers in Dordrecht, Boston .
Written in English

    Subjects:
  • Reactivity (Chemistry) -- Data processing -- Congresses.,
  • Chemical kinetics -- Data processing -- Congresses.,
  • Molecular dynamics -- Data processing -- Congresses.,
  • Supercomputers -- Congresses.

  • Edition Notes

    Statementedited by Antonio Laganà.
    GenreCongresses.
    SeriesNATO ASI series. Series C, Mathematical and physical sciences ;, vol. 277, NATO ASI series., no. 277.
    ContributionsLaganà, Antonio., North Atlantic Treaty Organization. Scientific Affairs Division.
    Classifications
    LC ClassificationsQD505.5 .N37 1988
    The Physical Object
    Paginationix, 441 p. :
    Number of Pages441
    ID Numbers
    Open LibraryOL2184590M
    ISBN 100792302265
    LC Control Number89002457

      With the help of Titan— the fastest supercomputer in the U.S., located at the DOE Office of Science’s Oak Ridge Leadership Computing Facility—Smith’s team developed a complete picture of protein dynamics, revealing that the structural fluctuations within any two identical protein molecules, even if coded from the same gene, turn out to.   Harvard University. (, December 12). Programming smart molecules: Machine-learning algorithms could make chemical reactions intelligent. ScienceDaily. Retrieved Febru from www.

    Recently, supercomputers have been used primarily to solve large-scale prob­ lems in science and engineering. Solutions of systems of partial differential equa­ tions, such as those found in nuclear physics, meteorology, and computational fluid dynamics, account for the majority of supercomputer Format: Paperback.   Scientists at the University of Basel made use of the CSCS supercomputer Piz Daint to discover interrelationships in the human genome that might simplify the search for "memory molecules.

    Results obtained by Smith's UT graduate student, Xiaohu Hu, revealed that the dynamics of single protein molecules are "self-similar" and out of equilibrium over an enormous range of timescales. Buy Supercomputer Simulations in Chemistry: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, Held in Montreal August , , (Lecture Notes in Chemistry, 44) on FREE SHIPPING on qualified ordersCited by: 2.


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Supercomputer algorithms for reactivity, dynamics, and kinetics of small molecules by NATO Advanced Research Workshop on Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules (1988 Colombella, Italy) Download PDF EPUB FB2

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules. codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes.

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.

Editors: Laganà, Antonio (Ed.) Free Preview. Buy this book eB68 € price for Spain (gross) Buy eBook ISBN ; Digitally watermarked, DRM-free Brand: Springer Netherlands. NATO Advanced Research Workshop on Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules ( Colombella, Italy).

Supercomputer algorithms for reactivity, dynamics, and kinetics of small molecules. Dordrecht ; Boston: Kluwer Academic Publishers, © (OCoLC) Material Type: Conference publication. Get this from a library. Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules.

[Antonio Laganà] -- 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. Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules | Charles W.

Bauschlicher Jr. (auth.), Antonio Laganà (eds.) | download | B–OK. Download books for free. Find books. Light J.C., Whitnell R.M., Park T.J., Choi S.E. () Quantum Dynamics of Small Systems using Discrete Variable Representations. In: Laganà A. (eds) Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules.

NATO ASI Series (Series C: Mathematical and Physical Sciences), vol Springer, DordrechtCited by: Supercomputer Algorithms For Reactivity Dynamics And Kinetics Of Small Molecules Book By Springer Science Business Media, Superstrings And Other Things Book By Crc Press, Suzuki Ls Savageboulevard S40 Book By Clymer Repair Manuals, Targeted Reading StudentFile Size: 64KB.

"Applications of Close Coupling Algorithms to Brown, D. Schwenke, R. Steckler, and B. Garrett, inComparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by R.

J Y. Sun, and D. Kouri, in Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, edited by A. Laganà. Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules.

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules. Antonio Laganà Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules. (b) Calculation and Characterization of Reaction Valleys For Chemical-reactions T.H.

Dunning Jr., L.B. Harding, E. Kraka Supercomputer Algorithms For Reactivity, Dynamics And Kinetics Of Small Molecules Book Series: Nato Advanced Science Institutes Series, Series C, Mathematical And Physical Sciences,().

BOOKS/BOOK CHAPTERS. Ramachandran and R. Wyatt, "How Variational Principles in Scattering Theory Work," in Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, NATO ASI Series, Ed.

Lagana (Kluwer Academic Publishers, Holland, ).; B. Ramachandran, X. Wu and R.E. Wyatt, "A single arrangement variational method for quantum. Book Search tips Selecting this option will search all publications across the Scitation platform Selecting this option will search all publications for the Publisher/Society in in Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, edited by A.

Laganà (Kluwer, Dordrecht, ), p. Google Scholar; 2. by: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules. Algorithms for the effective calculation of reactive scattering probabilities are.

Book Search tips Selecting this option will search all publications across the Scitation platform Selecting this option will search all publications for the Publisher/Society in context.

in Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, edited by A. Laganà (Kluwer, Dordrecht, ), p. Cited by: 9. This book discusses supercomputer strategies based upon act and approximate methods aimed at calculating the electronic structure and the reactive properties of small : Zlatko Bačić.

The interested reader is referred for background to our recent book chapter on the quantum treatment of electronically nonadiabatic chemical reactions [10].

Sun and D.J. Kouri, in: Supercomputer algorithms for reac- tivity, dynamics and kinetics of small molecules, ed. Lagana (Kluwer, Dordrecht, ) pp. [15 Cited by:   The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time, Nature Physics ().

DOI: /nphys Journal information: Nature. Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules.

the book provides an excellent survey of the state of the art in deserves a wide circulation, and will remain a useful reference for some years. Proceedings of the NATO Advanced Study Institute, Castel S.

Pietro Terme, Bologna, Italy, SeptemberThe quest for high resolution has preoccupied radio astronomers ever since radio waves were first detected from space fifty years ago. This venture was par ticularly stimulated by the discovery of quasars, and led to the development of interferometer techniques using.

Chemical Physics () North-Holland Non-zero total angular momentum calculations of rovibrational levels for triatomic molecules using generator coordinates Seren Berg Padkjaer, J.J. Scares Neto ' and Jan Linderberg Department of Chemistry, Aarhus University, SOOOAarhus C, Denmark Received 2 October We demonstrate in this paper that the finite-element method can be used in Cited by: 6.

Supercomputer simulations to design rigid fluorescent molecules for clarifying protein structure and dynamics 31 May Most methods for the structural.Researchers from North Carolina State University have demonstrated that molecular dynamics simulations and machine learning techniques could be integrated to create more accurate supercomputer prediction models.

These "hyper-predictive" models could be used to quickly predict which new chemical compounds could be promising drug candidates.History. The Supercomputing Facility for Bioinformatics and computational biology (SCFBio), IIT Delhi, was established in July with funding from Department of Biotechnology under the guidance of Prof.

B. Jayaram. It aims at developing novel scientific methods and new software for genome analysis, protein structure prediction and in silico drug on: New Delhi, India.