2 records found.
Numerical atomic basis orbitals from H to Kr
- Article
- Creator
-
T. Ozaki
;
H. Kino
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900
Liquid electrolyte informatics using an exhaustive search with linear regression
- Dataset
- Creator
-
SODEYAMA, Keitaro
;
IGARASHI, Yasuhiko
;
NAKAYAMA, Tomofumi
;
TATEYAMA, Yoshitaka
;
OKADA, Masato
- Keyword
- molecules, Li-ion battery, quantum chemistry calculations, materials informatics, Gaussian09, organic solvents
- Date published
- 2018-06-14
- Updated at
- 2024-02-08 17:54:30 +0900