12 records found.
Adsorption of Cs Ions in Hydroxy-Al Interlayered Clay Minerals and the Aging Mechanism
- Article
- Creator
-
Hiroshi Sakuma
;
Kenji Tamura
;
Shigeru Suehara
;
Kenjiro Hashi
- 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
-
Cesare Cozza
;
Kousuke Nakano
;
Saburo Howard
;
Hao Xie
;
Ravit Helled
;
Guglielmo Mazzola
- 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
- Article
- Creator
-
Keerthana S Kumar
;
Ajit Kumar Dash
;
Hasna Sabreen H
;
Manvi Verma
;
Vivek Kumar
;
Kenji Watanabe
;
Takashi Taniguchi
;
Gopalakrishnan Sai Gautam
;
Akshay Singh
- 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
- Article
- Creator
- Alena Vishina ; Rebecca Clulow ; Daniel Hedlund ; Vitalii Shtender ; Peter Svedlindh ; Martin Sahlberg ; Olle Eriksson ; Heike C. Herper
- 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
- Article
- Creator
-
Kota Hasegawa
;
Takao Shimizu
;
Naoki Ohashi
- 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
- Article
- Creator
-
Yugo Oshima
;
Yasuyuki Ishii
;
Francis L. Pratt
;
Isao Watanabe
;
Hitoshi Seo
;
Takao Tsumuraya
;
Tsuyoshi Miyazaki
;
Reizo Kato
- 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
- Article
- Creator
-
Kuan-Yu Lin
;
Mei-Ru Lai
;
Minoru Otani
;
Tsuyoshi Miyazaki
;
Jyh-Chiang Jiang
- 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
- Article
- Creator
- Celal Yelgel ; Övgü C. Yelgel
- Keyword
- Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
- Date published
- 2024-12-31
- Updated at
- 2025-07-16 16:14:08 +0900
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
- Article
- Creator
- Atazaz Ahsin ; Aamna Qamar ; Qing Lu ; Wensheng Bian
- Keyword
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- Date published
- 2024-12-31
- Updated at
- 2024-06-03 16:30:17 +0900
Element-selective structural visualization for the oxygen-induced surface of Nb(110)
- Article
- Creator
-
Yuuki Yasui
;
Katsuyuki Matsunaga
;
Keisuke Sagisaka
;
Yoshiaki Sugimoto
- Keyword
- Nb(110), AFM, STM, DFT
- Date published
- 2024-05-08
- Updated at
- 2024-05-29 08:30:07 +0900