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Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling.
Gregor N. Simm
Paul L. Türtscher
Markus Reiher
Published in:
J. Comput. Chem. (2020)
Keyphrases
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sampling algorithm
clustering algorithm
cluster analysis
hierarchical clustering
representation scheme
detection scheme
feature space
monte carlo
parameter space
learning scheme
low energy
clustering scheme