3 records found.
Unusual energy–structure–property relation in a metallic glass coupled with temperature-dependent relaxation memories
- Article
- Creator
-
Masato Wakeda
;
Junji Saida
- 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
- Article
- Creator
- Atazaz Ahsin ; Aamna Qamar ; Qing Lu ; Wensheng Bian
- 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
- Article
- Creator
-
Aaditya Manjanath
;
Ryoji Sahara
;
Kaoru Ohno
;
Yoshiyuki Kawazoe
- 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