10 件のレコードが見つかりました。
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- 論文
- 著者
-
Arkapol Saengdeejing
;
Ryoji Sahara
;
Yoshiaki Toda
- キーワード
- CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2024-12-05 12:47:48 +0900
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
- 論文
- 著者
-
Takuma Sato
;
Jean-Marie Mouesca
;
Anne-Laure Barra
;
Didier Gourier
;
Motoharu Imai
;
Takashi Suemasu
;
Serge Gambarelli
- キーワード
- silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
- 刊行年月日
- 2024-07-29
- 更新時刻
- 2024-08-26 12:30:40 +0900
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- 論文
- 著者
-
Haruka Yoshikawa
;
Farid Labib
;
Ya Xu
;
Ryuji Tamura
- キーワード
- catalyst, approximant crystals, acetylene hydrogenation, density functional theory
- 刊行年月日
- 2023-10-01
- 更新時刻
- 2024-09-20 12:30:21 +0900
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
- 論文
- 著者
-
Natarajan Sathiyamoorthy Venkataramanan
;
Ambigapathy Suvitha
;
Ryoji Sahara
- キーワード
- density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil
- 刊行年月日
- 2024-06-11
- 更新時刻
- 2024-06-25 12:30:13 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
- 論文
- 著者
- Koki Ozawa ; Tomoharu Okada ; Hiroyuki Matsui
- キーワード
- Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2024-06-04 08:30:18 +0900
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
- 論文
- 著者
-
Kewei Sun
;
Lauri Kurki
;
Orlando J. Silveira
;
Tomohiko Nishiuchi
;
Takashi Kubo
;
Adam S. Foster
;
Shigeki Kawai
- キーワード
- on-surface synthesis, sila-cyclic rings, scanning tunneling microscopy/spectroscopy, density functional theory, nanoribbon structures
- 刊行年月日
- 2024-04-24
- 更新時刻
- 2024-04-25 16:30:15 +0900
Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods
- 論文
- 著者
-
JALEM Randy
;
TATEYAMA Yoshitaka
;
TAKADA Kazunori
;
JANG Seonghoon
- キーワード
- all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
- 刊行年月日
- 2023-09-07
- 更新時刻
- 2024-08-28 08:30:15 +0900
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
- 論文
- 著者
-
Atsunori Ikezawa
;
KOYAMA, Yukinori
;
Tadaaki Nishizawa
;
Hajime Arai
- キーワード
- proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
- 刊行年月日
- 2023-01-06
- 更新時刻
- 2024-01-05 22:11:59 +0900
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
- 雑誌
- コレクション
- Research Highlights
- 著者
- International Center for Materials Nanoarchitectonics (WPI-MANA)
- キーワード
- density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
- 刊行年月日
- 2021-07-15
- 更新時刻
- 2023-12-26 21:46:24 +0900
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
- International Center for Materials Nanoarchitectonics (WPI-MANA)
- キーワード
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- 刊行年月日
- 2018-12-20
- 更新時刻
- 2023-12-25 00:30:22 +0900