Index Catalog // MDR

Description/Abstract:: The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and relat...
Keyword:: dimethyl sulfoxide (DMSO), formamidinium, hybrid halide, and lead halide
Material/Specimen:: Formamidinium–lead–chloride–dimethyl sulfoxide
Resource Type:: Dataset
Data origin:: simulations
Author:: Saito, Noriko and Ohashi, Naoki
Journal:: CrystEngComm
Date Uploaded:: 01/02/2023
Date Modified:: 02/02/2023

Description/Abstract:: On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBas...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

Description/Abstract:: This database includes digitized phase diagram files (PDDB files), which is a new way of representing phase diagrams. This makes it possi...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

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

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

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