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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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Highly Cited
2016
Highly Cited
2016
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
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
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
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
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
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 monolayers of transition metal phthalocyanines reveal specific interaction with the support. To… Expand
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Highly Cited
1993
Highly Cited
1993
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 (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
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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