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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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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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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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1997
1997
The photoelectron spectrum of the dehydrocyclooctatetraene negative ion, C8H6-, is reported. The spectrum strongly resembles that… 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
Highly Cited
1996
Highly Cited
1996
A hierarchy of three models for combined quantum mechanical (QM) and molecular mechanical (MM) approaches is presented. They… 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
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
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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