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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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Empirically corrected dft and semi-empirical methods for non-bonding interactions
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Thermally rearranged polybenzoxazoles membranes with biphenyl moieties: Monomer isomeric effect
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Journal ArticleDOI
Combined DFT theoretical calculation and solid-state NMR studies of Al substitution and acid sites in zeolite MCM-22.
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