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Most Cited Journal Articles 2000-Chemistry

 

Following is a CAS database record representing a highly cited journal article.

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CAS indexed 4 chemical substances from this document. CAS subject entries for this document include: Heat of formation; Ionization potential and energy; Molecular orbital.

CAPLUS COPYRIGHT 2002 ACS

TITLE:	Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
AUTHOR(S):	Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.; Stewart, James J. P.
CORPORATE SOURCE:	Dep. Chem., Univ. Texas, Austin, TX, 78712, USA
SOURCE:	J. Am. Chem. Soc. (1985), 107(13), 3902-9 CODEN: JACSAT; ISSN: 0002-7863
PUBLISHER:	American Chemical Society
LANGUAGE:	English

ABSTRACT:
A new parametric quantum mech. mol. model, AM1 (Austin Model 1), based on the NDDO approxn., is described. In it the major weaknesses of MNDO, in particular failure to reproduce H bonds, are overcome without any increase in computing time. Results for 167 mols. are reported. Parameters are currently available for C, H, O, and N.

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