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Filtering by: Computational methods density functional theory or electronic structure

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