By U. Harms (auth.), Uwe Harms (eds.)
Supercomputing and networking are of significant value within the box of computing device chemistry. during this quantity a few fundamen- tals are mentioned; new effects are awarded within the paral- lelization of a right away SCF on workstations and of a number of program courses, within the very long time dynamics of proteins and for the IGLO strategy. A basic evaluate of quantum che- mical calculations of small molecules is integrated. That com- putational tools supplement experimental methods, is tested with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.
Read or Download Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990 PDF
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