Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

Published 2016 View Full Article

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Title
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals
Authors
Keywords
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Journal
Journal of Chemical Information and Modeling
Volume 57, Issue 1, Pages 11-21
Publisher
American Chemical Society (ACS)
Online
2016-12-30
DOI
10.1021/acs.jcim.6b00340

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