Index Catalog // MDR

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

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

Description/Abstract:: The identification of physical measurements is a recurrent need in materials informatics (MI). For example, the extraction of superconduc...
Resource Type:: Dataset
Data origin:: informatics and data science
Author:: FOPPIANO, Luca, TANIFUJI, Mikiko, ISHII, Masashi, DIEB M. Thear, and SUZUKI, Akira
Date Uploaded:: 25/10/2019
Date Modified:: 15/06/2020

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