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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… Expand
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AMPACAustin Model 1CP2KComputational chemistry
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Highly Cited
2016
Highly Cited
2016
Essentials Of Computational Chemistry Theories And Models
Thank you very much for downloading essentials of computational chemistry theories and models. Maybe you have knowledge that… Expand
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2004
2004
Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights
First we report benchmark high-level calculations for the barrier heights of five degenerate and nearly degenerate rearrangements… Expand
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2001
2001
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface
Abstract The ONIOM method has been used to model the isolated hydroxyl group at the silica surface using the… Expand
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Highly Cited
1998
Highly Cited
1998
Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase
The initial step of the dephosphorylation reaction of a tyrosine phosphate substrate catalyzed by the low molecular weight bovine… Expand
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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… Expand
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1996
1996
A study of Si‐L and O‐K ELNES in plant material: SiO2, Ca‐ and Zn‐silicate in Minuartia
The formation of vacuolar precipitates containing silicon and calcium, as well as the accumulation of metal‐silicates in cell… Expand
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1995
1995
Resonance Raman spectra of phthalocyanine monolayers on different supports. A normal mode analysis of zinc phthalocyanine by means of the MNDO method
Resonance Raman spectra of monolayers of transition metal phthalocyanines reveal specific interaction with the support. To… Expand
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Highly Cited
1993
Highly Cited
1993
Beyond the MNDO model: Methodical considerations and numerical results
It is suggested to improve the MNDO model by the explicit inclusion of valence‐shell orthogonalization corrections, penetration… Expand
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Highly Cited
1990
Highly Cited
1990
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in… Expand
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Highly Cited
1988
Highly Cited
1988
Molecular orbital approach to substituent effects in amine-CO2 interactions
Effet des substituants de l'atome de carbone en position α, sur les proprietes de donneur des amines primaires et aminoalcools 
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