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MNDO

MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in… 
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AMPACAustin Model 1CP2KComputational chemistry

Papers overview

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2003
2003
C94 IPR isomeric set: large-scale computations of relative stabilities based on the Gibbs function
1997
1997
Dehydrocyclooctatetraene. Photoelectron Spectroscopy of the C8H6 Anion
The photoelectron spectrum of the dehydrocyclooctatetraene negative ion, C8H6-, is reported. The spectrum strongly resembles that… 
Highly Cited
1997
Highly Cited
1997
Oligothiophenes End-Capped by Nitriles. Preparation and Crystal Structures of α,ω-Dicyanooligothiophenes NC(C4H2S)nCN (n = 3−6)
The synthesis of dicyanooligothiophenes NC(C4H2S)nCN (n = 3−6) is reported. For n = 3, 4, and 5 the dinitriles are generated by… 
1993
1993
Normal coordinate and rotational barrier calculations on 1,2-dihydroxybenzene
1993
1993
Crystal structure, conformational analyses, and charge density distributions for ent-epifisetinidol : an explanation for regiospecific electrophilic aromatic substitution of 5-deoxyflavans
1993
1993
MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene—helium complexes
MNDO parameters for helium are derived from an optimization that employs only atomic and diatomic reference data. Comparisons… 
1993
1993
Topological characterization of five C78 fullerene isomers
1993
1993
Vibrational spectra and lattice dynamics calculations of poly(p-phenylene) : oligomers and polymer
1992
1992
Harmonic force field for the glycine molecule by semiempirical methods
1989
1989
Photoelectron spectra, electronic structure and long-range electronic interaction in some steroids
Abstract 
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