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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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Highly Cited
2008
Highly Cited
2008
Implementation of surface hopping molecular dynamics using semiempirical methods
Highly Cited
2004
Highly Cited
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… 
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… 
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… 
Highly Cited
1996
Highly Cited
1996
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
A hierarchy of three models for combined quantum mechanical (QM) and molecular mechanical (MM) approaches is presented. They… 
1995
1995
An MO study of nuclear quadrupolar coupling constant and nuclear shielding of the carbonyl oxygen in solid peptides with hydrogen bonds
1994
1994
Topological resonance energy predictions of the stability of fullerene clusters
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… 
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 
Highly Cited
1980
Highly Cited
1980
Aspects of cyclic conjugation
Abstract 
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