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Computational methods
density functional theory or electronic structure
Remove constraint Computational methods: density functional theory or electronic structure
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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
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
First-principles calculations of optical constants
Description/Abstract:
The energy loss function (ELF) describes the interaction between electrons and matter in solids. It is essential for understanding quanti...
Keyword:
compound semiconductor
,
energy loss function
,
first-principles calculation
, and
optical constant
Resource Type:
Dataset
Data origin:
simulations
Author:
SHINOTSUKA, Hiroshi
,
YOSHIKAWA, Hideki
, and
TANUMA, Shigeo
Journal:
e-Journal of Surface Science and Nanotechnology
Date Uploaded:
18/01/2021
Date Modified:
07/07/2021
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Dataset
3
Keyword
battery
1
compound semiconductor
1
dimethyl sulfoxide (DMSO)
1
electrolyte
1
energy loss function
1
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Language
English
2
Publisher
Royal Society of Chemistry
2
Resource type
Dataset
3
Visibility
open
3
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
1
Creative Commons BY-NC Attribution-NonCommercial 4.0 International
1
In Copyright
1
Computational methods
density functional theory or electronic structure
[remove]
3
Data origin
simulations
3
Properties addressed
electrical -- dielectric constant and spectra
1
optical
1
Material/Specimen
Formamidinium–lead–chloride–dimethyl sulfoxide
1
Material type
Hybrid halide
1
Date created
2021
1
Author
IGARASHI, Yasuhiko
1
ISHIKAWA, Atsushi
1
NAKAYAMA, Tomofumi
1
OKADA, Masato
1
Ohashi, Naoki
1
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Authors
»
Software
CASTEP
1
Journal
CrystEngComm
1
Physical Chemistry Chemical Physics
1
e-Journal of Surface Science and Nanotechnology
1