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Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Kranz Julian J., Kubillus Maximilian, Ramakrishnan Raghunathan, von Lilienfeld O. Anatole, Elstner Marcus,
Project From atomistic exploration of chemical compound space towards bio-molecular design: Quantum mechanical rational compound design (QM-RCD)
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Original article (peer-reviewed)

Journal Journal of Chemical Theory and Computation
Volume (Issue) 14(5)
Page(s) 2341 - 2352
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.7b00933

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