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Guiding ab initio calculations by alchemical derivatives

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Baben M. To, Achenbach J. O., von Lilienfeld O. A.,
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 PHYSICS
Volume (Issue) 144(10)
Page(s) 104103
Title of proceedings JOURNAL OF CHEMICAL PHYSICS
DOI 10.1063/1.4943372

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