13 records found.
Adsorption of Cs Ions in Hydroxy-Al Interlayered Clay Minerals and the Aging Mechanism
- Journal article
- Creator
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Hiroshi Sakuma (author) (Search by this author)National Institute for Materials Science
;
Kenji Tamura (author) (Search by this author)National Institute for Materials Science
;
Shigeru Suehara (author) (Search by this author)National Institute for Materials Science
;
Kenjiro Hashi (author) (Search by this author)National Institute for Materials Science
- Keyword
- Cesium, phlogopite, vermiculite, NMR, molecular dynamics, DFT
- Date published
- 2026-03-03
- Updated at
- 2026-03-05 16:30:12 +0900
Hydrogen Equation of State with SCAN-VV10
- Dataset
- Creator
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;Cesare Cozza (author) (Search by this author)Department of Astrophysics, University of ZurichKousuke Nakano (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science (NIMS)
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;Saburo Howard (author) (Search by this author)Department of Astrophysics, University of Zurich;Hao Xie (author) (Search by this author)Department of Astrophysics, University of Zurich;Ravit Helled (author) (Search by this author)Department of Astrophysics, University of ZurichGuglielmo Mazzola (author) (Search by this author)Department of Astrophysics, University of Zurich
- Keyword
- Hydrogen, Equation of State, DFT, SCAN-VV10
- Date published
- Updated at
- 2026-01-20 08:34:18 +0900
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
- Journal article
- Creator
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;Keerthana S Kumar (author) (Search by this author);Ajit Kumar Dash (author) (Search by this author);Hasna Sabreen H (author) (Search by this author);Manvi Verma (author) (Search by this author);Vivek Kumar (author) (Search by this author)Kenji Watanabe (author) (Search by this author)National Institute for Materials Science
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Takashi Taniguchi (author) (Search by this author)National Institute for Materials Science
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;Gopalakrishnan Sai Gautam (author) (Search by this author)Akshay Singh (author) (Search by this author)
- Keyword
- MoS2, strain, defects, 2D materials, optical spectroscopy, DFT, oxygen
- Date published
- 2024-10-01
- Updated at
- 2025-08-30 08:30:17 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- Journal article
- Creator
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;Alena Vishina (author) (Search by this author)a Department of Physics and Astronomy, Uppsala University;Rebecca Clulow (author) (Search by this author);Daniel Hedlund (author) (Search by this author);Vitalii Shtender (author) (Search by this author);Peter Svedlindh (author) (Search by this author);Martin Sahlberg (author) (Search by this author);Olle Eriksson (author) (Search by this author)Heike C. Herper (author) (Search by this author)
- Keyword
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- Date published
- 2025-12-31
- Updated at
- 2025-08-18 16:30:29 +0900
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
- Journal article
- Creator
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;Kota Hasegawa (author) (Search by this author)Takao Shimizu (author) (Search by this author)National Institute for Materials Science
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Naoki Ohashi (author) (Search by this author)National Institute for Materials Science
- Keyword
- AlN, DFT, Strain, Stress, Ferrorlrctricity
- Date published
- 2022-07-01
- Updated at
- 2025-04-14 16:30:59 +0900
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- Journal article
- Creator
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Yugo Oshima (author) (Search by this author)
https://orcid.org/0000-0001-9822-8262
(unauthenticated)
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Yasuyuki Ishii (author) (Search by this author)
https://orcid.org/0000-0001-6520-3894
(unauthenticated)
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Francis L. Pratt (author) (Search by this author)
https://orcid.org/0000-0002-5919-3885
(unauthenticated)
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Isao Watanabe (author) (Search by this author)
https://orcid.org/0000-0003-4722-8654
(unauthenticated)
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Hitoshi Seo (author) (Search by this author)
https://orcid.org/0000-0003-4907-7255
(unauthenticated)
;
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
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Reizo Kato (author) (Search by this author)
https://orcid.org/0000-0002-2606-4657
(unauthenticated)
- Keyword
- Molecular Triangular Lattice System, 1D spin liquid, electron spin resonance, muon-spin relaxation measurements, DFT, extended Hubbard model
- Date published
- 2024-12-03
- Updated at
- 2024-12-06 17:17:56 +0900
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
- Journal article
- Creator
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Kuan-Yu Lin (author) (Search by this author)
https://orcid.org/0000-0002-2426-5543
(unauthenticated)
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;Mei-Ru Lai (author) (Search by this author);Minoru Otani (author) (Search by this author)Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
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Jyh-Chiang Jiang (author) (Search by this author)
- Keyword
- Li-S battery, DFT, 3D-RISM, MOF
- Date published
- 2024-10-03
- Updated at
- 2024-11-21 16:30:34 +0900
Engineering the electronic properties of MoTe2 via defect control
- Journal article
- Creator
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;Celal Yelgel (author) (Search by this author)Övgü C. Yelgel (author) (Search by this author)The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
- Keyword
- Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
- Date published
- 2024-12-31
- Updated at
- 2025-07-16 16:14:08 +0900
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries
- Journal article
- Creator
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;Kuan-Yu Lin (author) (Search by this author);Rui-Tong Kuo (author) (Search by this author)Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
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;Bing Joe Hwang (author) (Search by this author)Jyh-Chiang Jiang (author) (Search by this author)
- Keyword
- Li metal battery, DFT, solid electrolyte interface, MD
- Date published
- 2024-04-13
- Updated at
- 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
- Journal article
- Creator
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;Atazaz Ahsin (author) (Search by this author)Toyota Central R&D Labs. Inc;Aamna Qamar (author) (Search by this author);Qing Lu (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of SciencesWensheng Bian (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
- Keyword
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- Date published
- 2024-12-31
- Updated at
- 2024-06-03 16:30:17 +0900