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Solvation effects in SINDO1: Application to organic molecules (1997)

Kölle, Christian ; Jug, Karl

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 18 (1997), S. 1-8

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ISSN: 0192-8651

Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The polarizable continuum model of Miertus et al. was implemented in the semiempirical molecular orbital method SINDO1. A fast and precise method for the calculation of solvation energies is achieved based on isodensity surfaces for the cavity surface and on approximated electrostatic potentials. The calculated solvation energies in water agree well with experimental and other calculated data. © 1997 by John Wiley & Sons, Inc.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

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