Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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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.Abstract:
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.read more
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Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds
TL;DR: The results are described from the analyses of several known compounds starting with the crystal molecular structures as the MOLPAK search probes in the P1, P21, P 21/c, and P212121 space groups, in which the search probes were created by AM1 geometry optimization of preliminary molecular models.
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Influence of donor and acceptor substituents on the electronic characteristics of poly(paraphenylene vinylene) and poly(paraphenylene)
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Regiospecific synthesis and anti-human immunodeficiency virus activity of novel 5-substituted N-alkylcarbamoyl and N, N-dialkyl carbamoyl 1,2,3-triazole-tsao analogues
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TL;DR: Several 5-substituted 1,2,3-triazole-TSAO derivatives proved to be potent inhibitors of HIV-1 replication with higher antiviral selectivity than that of the parent TSAO prototype.