キーワード: DFT
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10 件のレコードが見つかりました。 1件目から10件目まで表示します。

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2026-Sinmyo-et-al.pdf
Cold SiO2-rich slabs reaching the CMB revealed by the seifertite phase boundary
ジャーナル論文
著者
Ryosuke Sinmyo (author) (この著者で検索)
;
Saori Kawaguchi-Imada (author) (この著者で検索)
;
Rei Sato (author) (この著者で検索)
;
Keisuke Otsuru (author) (この著者で検索)
;
Kenji Kawai (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI ;
Takayuki Ishii (author) (この著者で検索)
;
Shuhou Maitani (author) (この著者で検索)
キーワード
DFT, Seifertite
刊行年月日
2026-05-30
更新時刻
2026-08-31 17:52:18 +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
Manuscript_corrections.pdf
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
ジャーナル論文
著者
Alena Vishina (author) (この著者で検索)
Uppsala University a Department of Physics and Astronomy
;
Rebecca Clulow (author) (この著者で検索)
;
Daniel Hedlund (author) (この著者で検索)
;
Vitalii Shtender (author) (この著者で検索)
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Peter Svedlindh (author) (この著者で検索)
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Martin Sahlberg (author) (この著者で検索)
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Olle Eriksson (author) (この著者で検索)
;
Heike C. Herper (author) (この著者で検索)
キーワード
Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
刊行年月日
2025-12-31
更新時刻
2025-08-18 16:30:29 +0900
Physical Review B 69 (2004) 195113.pdf
Numerical atomic basis orbitals from H to Kr
ジャーナル論文
著者
T. Ozaki (author) (この著者で検索)
;
H. Kino (author) (この著者で検索)
National Institute for Materials Science
ORCID
キーワード
OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
刊行年月日
2004-05-28
更新時刻
2024-01-05 22:11:39 +0900
HasegawaK_JCSJ2022.pdf
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
ジャーナル論文
著者
Kota Hasegawa (author) (この著者で検索)
;
Takao Shimizu (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Naoki Ohashi (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
AlN, DFT, Strain, Stress, Ferrorlrctricity
刊行年月日
2022-07-01
更新時刻
2025-04-14 16:30:59 +0900
Engineering the electronic properties of MoTe2 via defect control.pdf
Engineering the electronic properties of MoTe2 via defect control
ジャーナル論文
著者
Celal Yelgel (author) (この著者で検索)
;
Övgü C. Yelgel (author) (この著者で検索)
The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
キーワード
Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
刊行年月日
2024-12-31
更新時刻
2025-07-16 16:14:08 +0900
lin-et-al-2024-assessing-ni2(dobpdc)-anchoring-for-mitigating-lithium-polysulfide-dissolution-in-lithium-sulfur.pdf
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
ジャーナル論文
著者
Kuan-Yu Lin (author) (この著者で検索)
ORCID ;
Mei-Ru Lai (author) (この著者で検索)
;
Minoru Otani (author) (この著者で検索)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Jyh-Chiang Jiang (author) (この著者で検索)
キーワード
Li-S battery, DFT, 3D-RISM, MOF
刊行年月日
2024-10-03
更新時刻
2024-11-21 16:30:34 +0900
Manuscript.docx
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
ジャーナル論文
著者
ORCID SAMURAI ;
Encarnación G. Víllora (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI
キーワード
Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4
刊行年月日
2025-07-31
更新時刻
2025-08-01 10:06:22 +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
2026_Sakuma-et-al_Langmuir.pdf
Adsorption of Cs Ions in Hydroxy-Al Interlayered Clay Minerals and the Aging Mechanism
ジャーナル論文
著者
Hiroshi Sakuma (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kenji Tamura (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Shigeru Suehara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kenjiro Hashi (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
Cesium, phlogopite, vermiculite, NMR, molecular dynamics, DFT
刊行年月日
2026-03-03
更新時刻
2026-03-05 16:30:12 +0900
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