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Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
Jordi Poater
Miquel Duran
Miquel Solà
Published in:
J. Comput. Chem. (2001)
Keyphrases
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molecular interactions
similarity measure
small number
molecular structure
distance measure
molecular structures
data sets
three dimensional
edit distance
data mining
information retrieval
distance function
structural similarity
drug discovery
chemical reactions
quantum computation