Index Catalog // MDR

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:: We implemented an active learning pipeline assisted by machine learning and Bayesian optimization (ALMLBO) for predicting magnetic proper...
Keyword:: Active learning, Machine learning, Bayesian Optimization, Nd-Fe-B magnet, Hot extrusion, Process, Coercivity, Remanence, Squareness, and Maximum energy product
Material/Specimen:: Anisotropic permanent magnets fabricated by hot extrusion using a commercial Nd14Fe76Co3.4B6Ga0.6 (at%) powder (MQU-F™)
Resource Type:: Dataset
Data origin:: experiments
Author:: Lambard, Guillaume, Sasaki, Taisuke, Sodeyama, Keitaro, Ohkubo, Tadakatsu, and Hono, Kazuhiro
Operator:: PRYTULIAK, Anastasiia and TOYOOKA, Yoshiya
Date Uploaded:: 11/05/2021
Date Modified:: 11/10/2021

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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