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2880 件のレコードが見つかりました。
Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study
- ジャーナル論文
- 著者
-
;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
- drug, nucleobases, non-covalent interactions, DFT calculations, energy decomposition analysis
- 刊行年月日
- 2025-06-25
- 更新時刻
- 2025-11-27 08:30:18 +0900
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons
- ジャーナル論文
- 著者
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Kousuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Sandro Sorella (author) (この著者で検索);Dario Alfè (author) (この著者で検索)Andrea Zen (author) (この著者で検索)
- キーワード
- 第一原理量子モンテカルロ法, 拡散量子モンテカルロ法
- 刊行年月日
- 2024-06-11
- 更新時刻
- 2024-08-27 08:30:13 +0900
Modulating Force of Nucleated Hydrogen Bubble Adhesion to Boost Electrochemical Water Splitting
- ジャーナル論文
- 著者
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;Jaysri Das (author) (この著者で検索)Indian Institute of Technology Guwahati;Subhankar Mandal (author) (この著者で検索)Indian Institute of Technology Guwahati;Angana Borbora (author) (この著者で検索)Indian Institute of Technology Guwahati;Sonam Rani (author) (この著者で検索)Indian Institute of Technology GuwahatiMizuki Tenjimbayashi (author) (この著者で検索)Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS)
;
Uttam Manna (author) (この著者で検索)Indian Institute of Technology Guwahati
- キーワード
- superwetting
- 刊行年月日
- 2023-10-24
- 更新時刻
- 2024-10-24 16:30:28 +0900
Principal deuterium Hugoniot via quantum Monte Carlo and -learning
- ジャーナル論文
- 著者
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;Giacomo Tenti (author) (この著者で検索)Kousuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Andrea Tirelli (author) (この著者で検索);Sandro Sorella (author) (この著者で検索)Michele Casula (author) (この著者で検索)
- キーワード
- 第一原理量子モンテカルロ法, 高圧水素, 機械学習ポテンシャル, 分子動力学計算
- 刊行年月日
- 2024-07-01
- 更新時刻
- 2024-08-21 16:30:24 +0900
Isoconversional kinetic analysis of thermal decomposition of Bidirectionally stabilized amorphous formulation loading Vitamin D3 (Cholecalciferol) and Calcium Carbonate
- ジャーナル論文
- 著者
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;Dijana Jelić (author) (この著者で検索);Miho Araki (author) (この著者で検索)Kohsaku Kawakami (author) (この著者で検索)National Institute for Materials Science
- キーワード
- cholecalciferol, amorphous calcium carbonate, thermal stability, isoconversional kinetics
- 刊行年月日
- 2024-03-30
- 更新時刻
- 2026-03-31 08:30:04 +0900
Supercon 2 Dataset
- データセット
- 著者
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Foppiano, Luca (author) (この著者で検索)
- キーワード
- superconductors, machine learning, dataset, tdm, materials science
- 刊行年月日
- 2022-09-10
- 更新時刻
- 2022-10-18 10:11:01 +0900
Unraveling the Origin of Unusual Cs Atom Disorder in Cesium Octahedral Molybdenum Halide Cluster Compounds, Cs2[{Mo6Xi8}Xa6] (X = Cl and Br)
- ジャーナル論文
- 著者
-
Norio Saito (author) (この著者で検索)
https://orcid.org/0000-0002-6030-8475
(unauthenticated)
National Institute for Materials Science
;
;Stéphane Cordier (author) (この著者で検索)Takeo Ohsawa (author) (この著者で検索)National Institute for Materials Science
;
Noriko Saito (author) (この著者で検索)National Institute for Materials Science
;
;Takahiro Takei (author) (この著者で検索);Fabien Grasset (author) (この著者で検索);Jeffrey Scott Cross (author) (この著者で検索)Naoki Ohashi (author) (この著者で検索)National Institute for Materials Science
- キーワード
- molybdenum halide, metal cluster, disordered structure, DFT calculation, luminescence
- 刊行年月日
- 2025-02-03
- 更新時刻
- 2025-04-02 15:09:44 +0900
Charge transfer emission between π- and 4f-orbitals in a trivalent europium complex
- ジャーナル論文
- 著者
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;Yuichi Kitagawa (author) (この著者で検索);Toranosuke Tomikawa (author) (この著者で検索);Kota Aikawa (author) (この著者で検索);Shiori Miyazaki (author) (この著者で検索);Tomoko Akama (author) (この著者で検索);Masato Kobayashi (author) (この著者で検索);Mengfei Wang (author) (この著者で検索);Sunao Shoji (author) (この著者で検索);Koji Fushimi (author) (この著者で検索);Kiyoshi Miyata (author) (この著者で検索)Yuichi Hirai (author) (この著者で検索)National Institute for Materials Science
;
Takayuki Nakanishi (author) (この著者で検索)National Institute for Materials Science
;
;Ken Onda (author) (この著者で検索);Tetsuya Taketsugu (author) (この著者で検索)Yasuchika Hasegawa (author) (この著者で検索)
- キーワード
- lanthanide
- 刊行年月日
- 2025-01-28
- 更新時刻
- 2025-05-16 12:30:23 +0900
Correlated states controlled by a tunable van Hove singularity in moiré WSe2 bilayers
- ジャーナル論文
- 著者
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;Patrick Knüppel (author) (この著者で検索);Jiacheng Zhu (author) (この著者で検索);Yiyu Xia (author) (この著者で検索);Zhengchao Xia (author) (この著者で検索);Zhongdong Han (author) (この著者で検索);Yihang Zeng (author) (この著者で検索)Kenji Watanabe (author) (この著者で検索)National Institute for Materials Science
;
Takashi Taniguchi (author) (この著者で検索)National Institute for Materials Science
;
;Jie Shan (author) (この著者で検索)Kin Fai Mak (author) (この著者で検索)
- キーワード
- van Hove singularity (vHS) , moiré WSe2 , correlated states
- 刊行年月日
- 2025-02-25
- 更新時刻
- 2026-02-17 08:30:04 +0900