Research output per year
Research output per year
Description
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.
Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.
Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.
| Date made available | 2019 |
|---|---|
| Publisher | Materials Cloud |
| Date of data production | 2019 - |
Research output
- 2 Article
-
Accurate molecular polarizabilities with coupled cluster theory and machine learning
Wilkins, D. M., Grisafi, A., Yang, Y., Lao, K. U., DiStasio, R. A. & Ceriotti, M., 26 Feb 2019, In: Proceedings of the National Academy of Sciences of the United States of America. 116, 9, p. 3401-3406 6 p.Research output: Contribution to journal › Article › peer-review
Open Access56 Citations (Scopus) -
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M. & DiStasio, R. A., 19 Aug 2019, In: Scientific Data. 6, 10 p., 152.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (Scopus)79 Downloads (Pure)