Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990
Author:   Uwe Harms
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Edition:   Softcover reprint of the original 1st ed. 1991
ISBN:  

9783540544111


Pages:   168
Publication Date:   25 September 1991
Format:   Paperback
Availability:   Out of stock   Availability explained
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Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990


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Overview

Supercomputing and networking are of great importance in the field of computer chemistry. In this volume some fundamen- tals are discussed; new results are presented in the paral- lelization of a direct SCF on workstations and of several application programs, in the long time dynamics of proteins and for the IGLO method. A general overview of quantum che- mical calculations of small molecules is included. That com- putational methods complement experimental approaches, is demonstrated with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.

Full Product Details

Author:   Uwe Harms
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Edition:   Softcover reprint of the original 1st ed. 1991
Dimensions:   Width: 15.50cm , Height: 1.00cm , Length: 23.50cm
Weight:   0.310kg
ISBN:  

9783540544111


ISBN 10:   3540544119
Pages:   168
Publication Date:   25 September 1991
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Out of stock   Availability explained
The supplier is temporarily out of stock of this item. It will be ordered for you on backorder and shipped when it becomes available.

Table of Contents

SuperComputing — What is New.- Local Area Networks — A Survey.- Public Broadband Networks — Present State and Future Perspectives.- Fast Access to Supercomputer Applications.- High Speed Networking Solutions.- Computational Chemistry in Industry — A Parallel Direct SCF.- Quantum Chemical Investigations of Reactive Intermediates. Carbocations and Alkyl Radicals.- Long Time Dynamics of Proteins: An Off-Lattice Monte Carlo Method.- Quantum Mechanical Calculations of Small Molecules.- Parallel Processing and Computational Chemistry.- The Direct IGLO Method for the Calculation of NMR Chemical Shifts with the Program TURBOMOLE.- Computer Aided Protein Design: Three Dimensional Model Building of the Saruplase Structure.

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