12 件のレコードが見つかりました。
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- 論文
- 著者
-
Oscar Custance
;
Manuel González Lastre
;
Kyungmin Kim
;
Estefanía Fernández-Villanueva
;
Pablo Pou
;
Masayuki Abe
;
Hossein Sepehri-Amin
;
Shigeki Kawai
;
M. Verónica Ganduglia-Pirovano
;
Ruben Perez
- キーワード
- scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
- 刊行年月日
- 2026-01-23
- 更新時刻
- 2026-02-08 08:30:20 +0900
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
- 論文
- 著者
-
Donglin Li
;
Tatsuhiko Ohto
;
Tomohiko Nishiuchi
;
Shino Takeuchi
;
Yuki Nishide
;
Hajime Kimizuka
;
Takashi Kubo
;
Shigeki Kawai
- キーワード
- on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
- 刊行年月日
- 2025-10-14
- 更新時刻
- 2025-10-21 16:06:44 +0900
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
- 論文
- 著者
-
Shamim Sk
;
Naoki Sato
;
Takao Mori
- キーワード
- Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
- 刊行年月日
- 2025-03-31
- 更新時刻
- 2026-02-18 12:30:04 +0900
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
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
- 論文
- 著者
-
Oscar Custance
;
Emiliano Ventura-Macias
;
Oleksandr Stetsovych
;
Carlos Romero-Muñiz
;
Tomoko K. Shimizu
;
Pablo Pou
;
Masayuki Abe
;
Hironobu Hayashi
;
Tadakatsu Ohkubo
;
Shigeki Kawai
;
Ruben Perez
- キーワード
- CO2 islands, 1,4-phenylene diisocyanide, chirality, metal organic chains, atomic force microscopy, scanning tunneling microscopy, density functional theory
- 刊行年月日
- 2024-10-01
- 更新時刻
- 2025-09-17 08:30:31 +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