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
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
;
;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
Atomic and electronic structures of the -FeSi2/Si(001) interface
- Journal article
- Creator
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Keisuke Sagisaka (author) (Search by this author)
;
Kazutaka Mitsuishi (author) (Search by this author)
- Keyword
- interface structure, STM, DFT, band structure, β-FeSi2, STEM
- Date published
- 2024-10-22
- Updated at
- 2024-11-06 11:19:14 +0900
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- Journal article
- Creator
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;Vei Wang (author) (Search by this author)Xi’an University of Technology;Gang Tang (author) (Search by this author)Beijing Institute of Technology;Ya-Chao Liu (author) (Search by this author)Xi’an University of Technology;Ren-Tao Wang (author) (Search by this author)Xi’an University of Technology;Hiroshi Mizuseki (author) (Search by this author)Korea Institute of Science and Technology;Yoshiyuki Kawazoe (author) (Search by this author)New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan;Jun Nara (author) (Search by this author)International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group, National Institute for Materials ScienceWen Tong Geng (author) (Search by this author)Hainan University
- Keyword
- DFT, 2D Materials
- Date published
- 2022-12-22
- Updated at
- 2023-12-25 15:17:40 +0900
Cold SiO2-rich slabs reaching the CMB revealed by the seifertite phase boundary
- Journal article
- Creator
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;Ryosuke Sinmyo (author) (Search by this author);Saori Kawaguchi-Imada (author) (Search by this author);Rei Sato (author) (Search by this author);Keisuke Otsuru (author) (Search by this author);Kenji Kawai (author) (Search by this author)Hiroshi Sakuma (author) (Search by this author)
;
Shigeru Suehara (author) (Search by this author)
;
;Takayuki Ishii (author) (Search by this author)Shuhou Maitani (author) (Search by this author)
- Keyword
- DFT, Seifertite
- Date published
- 2026-05-30
- Updated at
- 2026-08-31 17:52:18 +0900
Stress calculation in linear scaling DFT: convergence and dynamics
- Journal article
- Creator
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Shereif Y Mujahed (author) (Search by this author)
https://orcid.org/0000-0002-7121-073X
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
David R Bowler (author) (Search by this author)
https://orcid.org/0000-0001-7853-1520
(unauthenticated)
- Keyword
- DFT, linear-scaling, CONQUEST, stress calculation
- Date published
- 2026-10-23
- Updated at
- 2026-10-21 13:48:00 +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
;
Takashi Taniguchi (author) (Search by this author)National Institute for Materials Science
;
;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
-
;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