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Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.
Dalibor Hrsak
Jógvan Magnus H. Olsen
Jacob Kongsted
Published in:
J. Comput. Chem. (2017)
Keyphrases
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experimental data
management system
computational model
theoretical framework
mathematical model
objective function
probabilistic model
theoretical analysis
optimization method
sensitivity analysis
optimization model
data sets
similarity measure
probability distribution