Visualization of Regional Properties of Hardness and Softness in Molecules

Horst Bögel,*† Sven Hansen, and Ulf Laube
Martin-Luther-University of Halle, Institute of Physical Chemistry (Merseburg), D-06099 Halle, Germany
J. Chem. Inf. Comput. Sci., 1997, 37 (2), pp 316–319
DOI: 10.1021/ci960100h
Publication Date (Web): March 24, 1997
Copyright © 1997 American Chemical Society
*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

,
†

 E-mail address:  boegel@chemie.uni-halle.de.

Abstract

The local atomic quantities of hardness and softness are generated from semiempirical and ab initio MO calculations and can be displayed in different rendering modes such as Connolly surfaces, ball-and-stick models of CPK models.

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History

  • Published In Issue March 24, 1997
  • Received June 30, 1996

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