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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
Arnaud Fihey
Christian Hettich
Jérémy Touzeau
François Maurel
Aurélie Perrier
Christof Köhler
Bálint Aradi
Thomas Frauenheim
Published in:
J. Comput. Chem. (2015)
Keyphrases
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input parameters
parameter settings
parameter estimation
bayesian networks
hybrid approaches
electronic nose
information retrieval
measured data
fine tuning
parameter values
experimental data
maximum likelihood
knowledge discovery
search algorithm
data structure
multiscale
image processing