4 件のレコードが見つかりました。

ComputCondMatt41(2024)e00977.pdf
Optical properties of rutile TiO 2 with Zr, Mo, Zn, Cd impurities
ジャーナル論文
著者
Kaoru Ohno (author) (この著者で検索)
;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Takeshi Nanri (author) (この著者で検索)
;
Yoshiyuki Kawazoe (author) (この著者で検索)
キーワード
Titania, First principles, Photoabsorption spectra, Quasiparticle, Many-body perturbation theory, k-point sampling
刊行年月日
2024-11-07
更新時刻
2024-11-30 16:30:34 +0900
nanomaterials14(2024)01775.pdf
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
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 ;
Yoshiyuki Kawazoe (author) (この著者で検索)
;
Kaoru Ohno (author) (この著者で検索)
キーワード
Ni atom, quasiparticle, Koopmans’ theorem, GW approximation, CH4, photochemistry, surface hopping
刊行年月日
2024-11-05
更新時刻
2024-11-30 16:30:41 +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
2D_semiconductors_2022_07_23_SizeReduced.pdf
High-Throughput Computational Screening of Two-Dimensional Semiconductors
ジャーナル論文
著者
Vei Wang (author) (この著者で検索)
Xi’an University of Technology
;
Gang Tang (author) (この著者で検索)
Beijing Institute of Technology
;
Ya-Chao Liu (author) (この著者で検索)
Xi’an University of Technology
;
Ren-Tao Wang (author) (この著者で検索)
Xi’an University of Technology
;
Hiroshi Mizuseki (author) (この著者で検索)
Korea Institute of Science and Technology
;
Yoshiyuki Kawazoe (author) (この著者で検索)
New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan
;
Jun Nara (author) (この著者で検索)
National Institute for Materials Science International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group
;
Wen Tong Geng (author) (この著者で検索)
Hainan University
キーワード
DFT, 2D Materials
刊行年月日
2022-12-22
更新時刻
2023-12-25 15:17:40 +0900