ENGLISH

Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990

By Uwe Harms (eds.) , U. Harms (auth.)

Book information

Publisher
Springer-Verlag Berlin Heidelberg
Year
1991
ISBN
978-3-540-54411-1, 978-3-642-50175-3
DOI
10.1007/978-3-642-50175-3
Language
english
Format
PDF
Filesize
6 MB (6562953 bytes)
Edition
1
Pages
168\169
Orientation
yes
Scanned
yes
Time added
2013-08-01 04:00:00
Computer Applications in Chemistry;Theoretical and

Description

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.

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