3 records found.
Unusual energy–structure–property relation in a metallic glass coupled with temperature-dependent relaxation memories
- Journal article
- Creator
-
Masato Wakeda (author) (Search by this author)National Institute for Materials Science
;
Junji Saida (author) (Search by this author)Tohoku University - Keyword
- Metallic glasses, Relaxation, Memory effect, Molecular dynamics, Supercooled liquid
- Date published
- 2023-11-03
- Updated at
- 2025-11-04 08:30:15 +0900
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
- Journal article
- Creator
-
;Atazaz Ahsin (author) (Search by this author)Toyota Central R&D Labs. Inc;Aamna Qamar (author) (Search by this author);Qing Lu (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of SciencesWensheng Bian (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
- Keyword
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- Date published
- 2024-12-31
- Updated at
- 2024-06-03 16:30:17 +0900
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
- Journal article
- Creator
-
Aaditya Manjanath (author) (Search by this author)National Institute for Materials Science
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
Kaoru Ohno (author) (Search by this author)
https://orcid.org/0000-0002-1980-5971
(unauthenticated)
;
Yoshiyuki Kawazoe (author) (Search by this author) - Keyword
- Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation
- Date published
- 2024-05-14
- Updated at
- 2025-05-14 08:30:07 +0900