Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
-
;T. Ozaki (author) (Search by this author)H. Kino (author) (Search by this author)National Institute for Materials Science
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- Journal article
- Creator
-
Yugo Oshima (author) (Search by this author)
https://orcid.org/0000-0001-9822-8262
(unauthenticated)
;
Yasuyuki Ishii (author) (Search by this author)
https://orcid.org/0000-0001-6520-3894
(unauthenticated)
;
Francis L. Pratt (author) (Search by this author)
https://orcid.org/0000-0002-5919-3885
(unauthenticated)
;
Isao Watanabe (author) (Search by this author)
https://orcid.org/0000-0003-4722-8654
(unauthenticated)
;
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)
;
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
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- Journal article
- Creator
-
;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
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
- Journal article
- Creator
-
;Kota Hasegawa (author) (Search by this author)Takao Shimizu (author) (Search by this author)National Institute for Materials Science
;
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
Adsorption of Cs Ions in Hydroxy-Al Interlayered Clay Minerals and the Aging Mechanism
- Journal article
- Creator
-
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
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
- Journal article
- Creator
-
Kuan-Yu Lin (author) (Search by this author)
https://orcid.org/0000-0002-2426-5543
(unauthenticated)
;
;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
;
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
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries
- Journal article
- Creator
-
;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
Element-selective structural visualization for the oxygen-induced surface of Nb(110)
- Journal article
- Creator
-
;Yuuki Yasui (author) (Search by this author);Katsuyuki Matsunaga (author) (Search by this author)Keisuke Sagisaka (author) (Search by this author)National Institute for Materials Science
;
Yoshiaki Sugimoto (author) (Search by this author)
- Keyword
- Nb(110), AFM, STM, DFT
- Date published
- 2024-05-08
- Updated at
- 2024-05-29 08:30:07 +0900
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
- Journal article
- Creator
-
Yueshen Zhou (author) (Search by this author)
;
;Encarnación G. Víllora (author) (Search by this author)Ryoji Sahara (author) (Search by this author)
;
Arkapol Saengdeejing (author) (Search by this author)
;
Kiyoshi Shimamura (author) (Search by this author)
- Keyword
- Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4
- Date published
- 2025-07-31
- Updated at
- 2025-08-01 10:06:22 +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
-
;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