E
Eamonn F. Healy
Researcher at St. Edward's University
Publications - 52
Citations - 13473
Eamonn F. Healy is an academic researcher from St. Edward's University. The author has contributed to research in topics: MNDO & Active site. The author has an hindex of 15, co-authored 50 publications receiving 13197 citations. Previous affiliations of Eamonn F. Healy include University of Texas at Austin.
Papers
More filters
Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
TL;DR: In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.
Journal ArticleDOI
Location of transition states in reaction mechanisms
TL;DR: In this article, a general method for the location of transition states in reaction mechanisms is described, once reactants and products are characterised, and no assumptions as to the geometry of the transition state or of the mechanism are necessary.
Journal ArticleDOI
Revised MNDO parameters for silicon
TL;DR: In this article, MNDO has been reparametrized for silicon and the results for a wide variety of silicon-containing compounds are compared with results from recent high level ab initio calculations.
Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. [Erratum to document cited in CA103(2):11627f]
Journal ArticleDOI
Comments on a comparison of AM1 with the recently developed PM3 method
TL;DR: A reparameterized version of AM1 has recently been reported and the results for several hundred molecules compared with those from AM1 itself are seen to be only marginally better than AM1, insufficient to justify the confusion caused by the release of the new treatment.