Literature DB >> 29160581

An improved set of mndo parameters for sulfur.

Michael J S Dewar1, Charles H Reynolds1.   

Abstract

The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.
Copyright © 1986 John Wiley & Sons, Inc.

Entities:  

Year:  1986        PMID： 29160581     DOI： 10.1002/jcc.540070206

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  4 in total

1.  The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

Authors:  Maximilian Kriebel; Andreas Heßelmann; Matthias Hennemann; Timothy Clark
Journal:  J Mol Model       Date:  2019-05-11       Impact factor: 1.810

2.  Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate.

Authors:  Wan-suo Chen; Zhi-rong Chen
Journal:  J Zhejiang Univ Sci B       Date:  2005-06       Impact factor: 3.066

3.  Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.

Authors:  James J P Stewart
Journal:  J Mol Model       Date:  2012-11-28       Impact factor: 1.810

4.  Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors.

Authors:  Marcin Hoffmann; Krystian Eitner; Marcin von Grotthuss; Leszek Rychlewski; Ewa Banachowicz; Tomasz Grabarkiewicz; Tomasz Szkoda; Andrzej Kolinski
Journal:  J Comput Aided Mol Des       Date:  2006-09-14       Impact factor: 3.686
  4 in total

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