資源タイプ: ジャーナル論文 キーワード: Molecular dynamics
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wakeda_intermetallics2024.pdf
Unusual energy–structure–property relation in a metallic glass coupled with temperature-dependent relaxation memories
ジャーナル論文
著者
Masato Wakeda (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Junji Saida (author) (この著者で検索)
Tohoku University
キーワード
Metallic glasses, Relaxation, Memory effect, Molecular dynamics, Supercooled liquid
刊行年月日
2023-11-03
更新時刻
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.pdf
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
ジャーナル論文
著者
Atazaz Ahsin (author) (この著者で検索)
Toyota Central R&D Labs. Inc
;
Aamna Qamar (author) (この著者で検索)
;
Qing Lu (author) (この著者で検索)
Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences
;
Wensheng Bian (author) (この著者で検索)
Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences
キーワード
Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
刊行年月日
2024-12-31
更新時刻
2024-06-03 16:30:17 +0900
JChemPhys160(2024)184102.pdf
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
ジャーナル論文
著者
Aaditya Manjanath (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kaoru Ohno (author) (この著者で検索)
ORCID ;
Yoshiyuki Kawazoe (author) (この著者で検索)
キーワード
Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation
刊行年月日
2024-05-14
更新時刻
2025-05-14 08:30:07 +0900