Index Catalog // MDR

Start Over

Filtering by: License https://creativecommons.org/licenses/by/4.0/ Data origin simulations Type of work Dataset Visibility open

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
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures

Description/Abstract:

These atomic coordinates are examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hc...

Keyword:

Debye model, First-principles calculation, Sommerfeld model, quasi-harmonic vibrational contribution, and titanium alloys

Resource Type:

Dataset

Data origin:

simulations

Author:

SAHARA, Ryoji

Date Uploaded:

09/10/2020

Date Modified:

20/10/2020