11 件のレコードが見つかりました。
Hydrogen Equation of State with SCAN-VV10
- データセット
- 著者
-
Cesare Cozza
;
Kousuke Nakano
;
Saburo Howard
;
Hao Xie
;
Ravit Helled
;
Guglielmo Mazzola
- 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
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
- 論文
- 著者
-
Keerthana S Kumar
;
Ajit Kumar Dash
;
Hasna Sabreen H
;
Manvi Verma
;
Vivek Kumar
;
Kenji Watanabe
;
Takashi Taniguchi
;
Gopalakrishnan Sai Gautam
;
Akshay Singh
- 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
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- 論文
- 著者
- Alena Vishina ; Rebecca Clulow ; Daniel Hedlund ; Vitalii Shtender ; Peter Svedlindh ; Martin Sahlberg ; Olle Eriksson ; Heike C. Herper
- 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
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
- 論文
- 著者
-
Kota Hasegawa
;
Takao Shimizu
;
Naoki Ohashi
- 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
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- 論文
- 著者
-
Yugo Oshima
;
Yasuyuki Ishii
;
Francis L. Pratt
;
Isao Watanabe
;
Hitoshi Seo
;
Takao Tsumuraya
;
Tsuyoshi Miyazaki
;
Reizo Kato
- 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
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
- 論文
- 著者
-
Kuan-Yu Lin
;
Mei-Ru Lai
;
Minoru Otani
;
Tsuyoshi Miyazaki
;
Jyh-Chiang Jiang
- 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
- 論文
- 著者
- Celal Yelgel ; Övgü C. Yelgel
- 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
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
- 論文
- 著者
- Atazaz Ahsin ; Aamna Qamar ; Qing Lu ; Wensheng Bian
- 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
Element-selective structural visualization for the oxygen-induced surface of Nb(110)
- 論文
- 著者
-
Yuuki Yasui
;
Katsuyuki Matsunaga
;
Keisuke Sagisaka
;
Yoshiaki Sugimoto
- キーワード
- Nb(110), AFM, STM, DFT
- 刊行年月日
- 2024-05-08
- 更新時刻
- 2024-05-29 08:30:07 +0900
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- 論文
- 著者
- Vei Wang ; Gang Tang ; Ya-Chao Liu ; Ren-Tao Wang ; Hiroshi Mizuseki ; Yoshiyuki Kawazoe ; Jun Nara ; Wen Tong Geng
- キーワード
- DFT, 2D Materials
- 刊行年月日
- 2022-12-22
- 更新時刻
- 2023-12-25 15:17:40 +0900