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"Machine Learning Methods to Predict Density Functional Theory B3LYP ..."

Florbela Pereira et al. (2017)

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DOI: 10.1021/ACS.JCIM.6B00340

access: closed

type: Journal Article

metadata version: 2020-03-06

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  - https://dblp.org/rec/journals/jcisd/PereiraXLWZA17
Florbela Pereira, Kaixia Xiao, Diogo A. R. S. Latino, Chengcheng Wu, Qing-You Zhang, João Aires-de-Sousa:
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. J. Chem. Inf. Model. 57(1): 11-21 (2017)

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