Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
- ジャーナル論文
- 著者
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;Natarajan Sathiyamoorthy Venkataramanan (author) (この著者で検索);Ambigapathy Suvitha (author) (この著者で検索)Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
- 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
Computational material screening for electrode materials of BaSi2 solar cells
- ジャーナル論文
- 著者
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;Tomoaki Yazaki (author) (この著者で検索)University of Yamanashi a Center for Crystal Science and Technology;Keisuke Arimoto (author) (この著者で検索);Junji Yamanaka (author) (この著者で検索)Kosuke O. Hara (author) (この著者で検索)
- キーワード
- Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
- 刊行年月日
- 2026-12-31
- 更新時刻
- 2026-03-07 12:30:04 +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
- ジャーナル論文
- 著者
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JALEM Randy (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
;
TATEYAMA Yoshitaka (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
;
TAKADA Kazunori (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group
;
JANG Seonghoon (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
- 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
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
- ジャーナル論文
- 著者
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;Koki Ozawa (author) (この著者で検索)Toyota Central R&D Labs. Inc;Tomoharu Okada (author) (この著者で検索)Hiroyuki Matsui (author) (この著者で検索)Yamagata University Research Center for Organic Electronics (ROEL)
- 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
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
- ジャーナル論文
- 著者
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;Xinyi He (author) (この著者で検索);Kenji Matsuo (author) (この著者で検索)Takayoshi Katase (author) (この著者で検索)
https://orcid.org/0000-0002-2593-7487
(unauthenticated)
;
Kota Hanzawa (author) (この著者で検索)
https://orcid.org/0000-0002-0995-9360
(unauthenticated)
;
;Hideto Yoshida (author) (この著者で検索)Shigenori Ueda (author) (この著者で検索)
;
Hidenori Hiramatsu (author) (この著者で検索)
https://orcid.org/0000-0002-5664-5831
(unauthenticated)
;
Hideo Hosono (author) (この著者で検索)
;
Toshio Kamiya (author) (この著者で検索) - キーワード
- tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
- 刊行年月日
- 2025-04-25
- 更新時刻
- 2025-05-15 08:38:54 +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
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- 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
[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
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- 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
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
- ジャーナル論文
- 著者
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;Shamim Sk (author) (この著者で検索)Naoki Sato (author) (この著者で検索)
;
Takao Mori (author) (この著者で検索)
- 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
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- ジャーナル論文
- 著者
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;Haruka Yoshikawa (author) (この著者で検索)National Institute for Materials Science;Farid Labib (author) (この著者で検索)Ya Xu (author) (この著者で検索)National Institute for Materials Science
;
Ryuji Tamura (author) (この著者で検索)
- 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
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- ジャーナル論文
- 著者
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Arkapol Saengdeejing (author) (この著者で検索)National Institute for Materials Science
;
Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
;
Yoshiaki Toda (author) (この著者で検索)National Institute for Materials Science
- 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