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Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds
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
CPDDB
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
Digital-CPDDB
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
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
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[remove]
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2
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Formamidinium–lead–chloride–dimethyl sulfoxide
1
organic solvents
1
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Hybrid halide
1
Date updated
2021
1
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ABE, Taichi
2
GOTO, Yumi
2
HASHIMOTO, Kiyoshi
2
HIROSE, Kiyomi
2
IGARASHI, Yasuhiko
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Physical Chemistry Chemical Physics
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CrystEngComm
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