キーワード: DFT
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13 件のレコードが見つかりました。

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
データセット
Hydrogen Equation of State with SCAN-VV10
データセット
著者
Cesare Cozza (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Kousuke Nakano (author) (この著者で検索)
National Institute for Materials Science (NIMS) Center for Basic Research on Materials
ORCID SAMURAI ;
Saburo Howard (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Hao Xie (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Ravit Helled (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Guglielmo Mazzola (author) (この著者で検索)
University of Zurich Department of Astrophysics
キーワード
Hydrogen, Equation of State, DFT, SCAN-VV10
刊行年月日
更新時刻
2026-01-20 08:34:18 +0900
2024A00771G_accepted_manuscript.pdf
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
ジャーナル論文
著者
Keerthana S Kumar (author) (この著者で検索)
;
Ajit Kumar Dash (author) (この著者で検索)
;
Hasna Sabreen H (author) (この著者で検索)
;
Manvi Verma (author) (この著者で検索)
;
Vivek Kumar (author) (この著者で検索)
;
Kenji Watanabe (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Takashi Taniguchi (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Gopalakrishnan Sai Gautam (author) (この著者で検索)
;
Akshay Singh (author) (この著者で検索)
キーワード
MoS2, strain, defects, 2D materials, optical spectroscopy, DFT, oxygen
刊行年月日
2024-10-01
更新時刻
2025-08-30 08:30:17 +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)
;
Peter Svedlindh (author) (この著者で検索)
;
Martin Sahlberg (author) (この著者で検索)
;
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
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
3uHsAE-2410.20076v1.pdf
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
ジャーナル論文
著者
Yugo Oshima (author) (この著者で検索)
ORCID ;
Yasuyuki Ishii (author) (この著者で検索)
ORCID ;
Francis L. Pratt (author) (この著者で検索)
ORCID ;
Isao Watanabe (author) (この著者で検索)
ORCID ;
Hitoshi Seo (author) (この著者で検索)
ORCID ;
Takao Tsumuraya (author) (この著者で検索)
ORCID ; ORCID SAMURAI ;
Reizo Kato (author) (この著者で検索)
ORCID
キーワード
Molecular Triangular Lattice System, 1D spin liquid, electron spin resonance, muon-spin relaxation measurements, DFT, extended Hubbard model
刊行年月日
2024-12-03
更新時刻
2024-12-06 17:17:56 +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
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
Manuscript.docx
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries
ジャーナル論文
著者
Kuan-Yu Lin (author) (この著者で検索)
;
Rui-Tong Kuo (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 ;
Bing Joe Hwang (author) (この著者で検索)
;
Jyh-Chiang Jiang (author) (この著者で検索)
キーワード
Li metal battery, DFT, solid electrolyte interface, MD
刊行年月日
2024-04-13
更新時刻
2024-08-20 10:48:14 +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