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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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2014
2014
Kajian Teoritis Interaksi TiO2-Zeolit Menggunakan Metode Semiempiris MNDO, AM1, dan PM3
TiO 2 -zeolit telah berkembang menjadi fotokatalis yang efisien dalam proses fotodegradasi. Penelitian ini bertujuan untuk… 
2013
2013
Semi-Empirical Based 3D-QSAR Studies Of Some Pharmacological Important Compounds with a Pathogen.
D QSAR viz. 3 descriptor quantitative structure and activity relationship studies for a series of compounds i.e. 1,3-Thiazolyl-7… 
2008
2008
Megan ’ s Law in Minnesota : The Impact of Community Notification on Sex Offender Recidivism
  • 2008
  • Corpus ID: 157065093
2002
2002
Interaction of atomic oxygen ( N , O ) with 0 adsorption geometries as derived from
The room temperature adsorption of NaO on the clean Si(OO1)2 X 1 surface was used as a model system in an Auger electron… 
2001
2001
Quantum mechanical structural studies on 2-butanone in the ground and excited electronic states and electronic spectra of its conformers
·lu· co nformer with rotational barri er hei ght of 1.56 kca llmol for trans-gauche and 0.025kcallmol (0. 35 kca llmol in AM I… 
1996
1996
MNDO modelling of complex formation in N,N-dimethylacetamide-lithium chloride cellulose dissolving system
The geometry and electronic structure of (DMAA) n xLiCl complexes, where n = 1, 2, 3, for the DMAA-LiCl cellulose dissolving… 
1995
1995
Relative stabilities of octabromo[60]fullerene isomers: limitations and semi-empirical methods
Application of semi-empirical molecular orbital methods to brominated fullerenes C60Br8 finds 19 isomers within ± 25 kJ mol–1 of… 
1994
1994
Lithium Dialkylamide Mixed Aggregation: MNDO Computational Study of Salt and Solvent Dependencies
Mixed aggregation of lithium dialkylamides with various LiX salts is studied by semiempirical (MNDO) computational methods. The… 
1990
1990
An MNDO approach to the symmetry of bromine bridging in substituted bromonium ions
Calculated energy profiles for the opening of six methyl bromonium ions show single, shallow or very flat minima corresponding to… 
1989
1989
Photoelectron spectra, electronic structure and long-range electronic interaction in some steroids
Abstract