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Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Description/Abstract:

We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We perfo...

Keyword:

electrolyte, battery, and quantum chemistry

Resource Type:

Dataset

Data origin:

simulations

Author:

ISHIKAWA, Atsushi, SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato

Journal:

Physical Chemistry Chemical Physics

Date Uploaded:

24/09/2021

Date Modified:

01/10/2021
Liquid electrolyte informatics using an exhaustive search with linear regression

Description/Abstract:

Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast...

Keyword:

Gaussian09, Li-ion battery, materials informatics, molecules, organic solvents, and quantum chemistry calculations

Material/Specimen:

organic solvents

Resource Type:

Dataset

Data origin:

simulations

Author:

SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato

Journal:

Physical Chemistry Chemical Physics

Date Uploaded:

09/09/2020

Date Modified:

30/06/2021