2022年度
2022年度の成果報告 (4/8)¶
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成果の種類 |
タイトル |
著者情報 |
会議・研究会・掲載誌名称・開催日・開催地等 |
|---|---|---|---|
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その他(受賞・報道発表等) |
"Understanding the Adsorption Properties of Fischer–Tropsch Catalysts by Density Functional Theory Calculations and Machine Learning" |
David S. Rivera Rocabado, Mika Aizawa, Takayoshi Ishimoto |
16th Annual Meeting of Japan Society for Molecular Science (Yokohama) |
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その他(受賞・報道発表等) |
『重水素医薬品におけるH/D速度論的同位体効果の発現機構に関する理論的解析』 |
見谷泰知、兼松佑典、石元孝佳 |
第16回分子科学討論会2022 |
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論文等 |
Systematical study on the electronic properties of monoazaphenanthrene compounds by theoretical calculations and experimental observations |
N. Hamamoto, R. Yamashita, S. Arae, R. Irie, T. Kamachi, H. Fujimoto |
Chemical Physics, 552, 111370, (2022). |
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論文等 |
Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy |
M. Yoshida, Y. Tsuji, S. Iguchi, H. Nishiguchi, I. Yamanaka, H. Abe, T. Kamachi, K. Yoshizawa |
ACS Catalysis 12, 9458-9472, (2022). |
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論文等 |
Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys |
Y. Tsuji, M. Yoshida, T. Kamachi, K. Yoshizawa |
Journal of the American Chemical Society, 144, 18650-18671, (2022). |
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論文等 |
Crystallographic and/or magnetic properties of neutral and cationic uranium(IV) sandwiched phthalocyanine complexes |
Chihiro Tabata, Hirohito Watanabe, Kenji Shirasaki, Ayaki Sunaga, Takamitsu Fukuda, Dexin Li, Tomoo YamamuraJournal of Molecular Structure 1277 134870-134870 (2023) |
Journal of Molecular Structure 1277 134870 (2023) |
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論文等 |
Linearity and Chemical Bond of UO2(2+) Revisited: A Comparison Study with UN2 and UE2(2+) (E = S, Se, and Te) Based on Relativistic Calculations |
Ayaki Sunaga, Chihiro Tabata, Tomoo Yamamura |
The Journal of Physical Chemistry A 126(46) 8606-8617 (2022) |
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その他(受賞・報道発表等) |
Featured article of the Journal of Chemical Physics |
Ayaki Sunaga, Maen Salman, Trond Saue |
The Journal of Chemical Physicsの編集部は、当論文が本誌で最も優れたものの1つであると考え、注目記事として宣伝することを決定しました。 論文情報： "4-component relativistic Hamiltonian with effective QED potentials for molecular calculations" The Journal of Chemical Physics 157(16) 164101 (2022) |
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論文等 |
ダークマター探索を目指した同位体シフトの相対論計算 |
砂賀 彩光, 小野 滉貴, 石山 泰樹, 高野 哲至, 高須 洋介, 田中 実, 高橋 義朗 |
The 14th International Workshop on Fundamental Physics Using Atoms (FPUA2022) 2022年11月24日 |
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論文等 |
Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study |
Y Sumiya, Y Tsuji, K Yoshizawa |
ACS omega 7 (20), 17393-17400 |
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論文等 |
Shear adhesive strength between epoxy resin and copper surfaces: a density functional theory study |
Y Sumiya, Y Tsuji, K Yoshizawa |
Physical Chemistry Chemical Physics |
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論文等 |
Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations |
Kazuki Okazawa, Yuta Tsuji, Keita Kurino, Masataka Yoshida, Yoshifumi Amamoto, and Kazunari Yoshizawa |
ACS Omega 2022, 7, 49, 45403–45408 |
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論文等 |
Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys |
Yuta Tsuji, Masataka Yoshida, Takashi Kamachi, Kazunari Yoshizawa |
論文誌 Journal of the American Chemical Society 巻 144 号 40 ページ 18650-18671 |
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論文等 |
Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations |
Kazuki Okazawa, Yuta Tsuji, Keita Kurino, Masataka Yoshida, Yoshifumi Amamoto, Kazunari Yoshizawa |
論文誌 ACS omega 巻 7 号 49 ページ 45403-45408 |
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論文等 |
Coordination-Induced Trigger for Activity: N-Heterocyclic Carbene-Decorated Ceria Catalysts Incorporating Cr and Rh with Activity Induction by Surface Adsorption Site Control |
Satoru Ikemoto, Satoshi Muratsugu, Takanori Koitaya, Yuta Tsuji, Mowpriya Das, Kazunari Yoshizawa, Frank Glorius, Mizuki Tada |
論文誌 Journal of the American Chemical Society |
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論文等 |
Low-temperature selective oxidation of methane to methanol over a platinum oxide |
Atsushi Takagaki, Yuta Tsuji, Tatsuya Yamasaki, Sun Kim, Tetsuya Shishido, Tatsumi Ishihara, Kazunari Yoshizawa |
論文誌 Chemical Communications 巻 59 号 3 ページ 286-289 |
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論文等 |
Curvature-weighted nudged elastic band method using the Riemann curvature |
Yuki Mitsuta, Tooshio Asada |
Journal of Computational Chemistry |
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論文等 |
Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute |
Yuki Mitsuta, Toshio Asada, Yasuteru Shigeta |
Phys. Chem. Chem. Phys. |
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論文等 |
Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces |
Y Tsuji, K Yoshizawa |
The Journal of Physical Chemistry C 126 (31), 13505-13519 (2022) |
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論文等 |
Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy |
Masataka Yoshida, Yuta Tsuji, Shoji Iguchi, Hikari Nishiguchi, Ichiro Yamanaka, Hideki Abe, Takashi Kamachi, Kazunari Yoshizawa |
ACS Catalysis 12 (15), 9458-9472 (2022) |
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論文等 |
Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces |
S Nakamura, S Yamamoto, Y Tsuji, K Tanaka, K Yoshizawa |
Langmuir 2022, 38, 21, 6653–6664 |
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論文等 |
Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study |
Y Sumiya, Y Tsuji, K Yoshizawa |
ACS Omega 2022, 7, 20, 17393–17400 |
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論文等 |
Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions |
K Okazawa, Y Tsuji, K Yoshizawa |
The Journal of Chemical Physics 156 (9), 091102 (2022) |
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論文等 |
Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption |
Y Tsuji, Y Yoshioka, M Hori, K Yoshizawa |
Topics in Catalysis 65 (1), 215-227 (2022) |
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論文等 |
Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems |
Y Tsuji, K Okazawa, K Kurino, K Yoshizawa |
The Journal of Physical Chemistry C 126 (6), 3244-3256 (2022) |
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論文等 |
Comparative study of the ideal and actual adhesion interfaces of the die bonding structure using conductive adhesives |
N Tsurumi, Y Tsuji, T Baba, H Murata, N Masago, K Yoshizawa |
The Journal of Adhesion 98 (1), 24-48 (2022) |
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論文等 |
Homogeneous catalyst modifier for alkyne semi-hydrogenation: systematic screening in an automated flow reactor and computational study on mechanisms |
Shusaku Asano, Samuel J Adams, Yuta Tsuji, Kazunari Yoshizawa, Atsushi Tahara, Jun-ichiro Hayashi, Nikolay Cherkasov |
Reaction Chemistry & Engineering 7 (8), 1818-1826 (2022) |
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論文等 |
Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure |
S Nakamura, Y Tsuji, K Yoshizawa |
Langmuir 37 (50), 14724-14732 (2021) |
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論文等 |
Elucidation of adhesive interaction between the epoxy molding compound and Cu lead frames |
N Tsurumi, Y Tsuji, N Masago, K Yoshizawa |
ACS omega 6 (49), 34173-34184 (2021) |
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論文等 |
Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved |
Y Tsuji, K Yoshizawa |
Langmuir 37 (38), 11351-11364 (2021) |
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論文等 |
Effect of chemically induced permittivity changes on the plasmonic properties of metal nanoparticles |
Noboru Saito, Sou Ryuzaki, Yuta Tsuji, Yutaka Noguchi, Rintaro Matsuda, Pangpang Wang, Daisuke Tanaka, Yusuke Arima, Koichi Okamoto, Kazunari Yoshizawa, Kaoru Tamada |
Communications Materials 2 (1), 1-8 (2021) |
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論文等 |
Mixed Anion Control of the Partial Oxidation of Methane to Methanol on the β-PtO2 Surface |
Y Tsuji, K Kurino, K Yoshizawa |
ACS omega 6 (21), 13858-13869 (2021) |
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論文等 |
Theoretical study on the adhesion interaction between epoxy resin including curing agent and plated gold surface |
Y Tsuji, T Baba, N Tsurumi, H Murata, N Masago, K Yoshizawa |
Langmuir 37 (13), 3982-3995 (2021) |
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論文等 |
Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis |
Y Tsuji, K Okazawa, Y Kobayashi, H Kageyama, K Yoshizawa |
The Journal of Physical Chemistry C 125 (7), 3948-3960 (2021) |
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論文等 |
From infection clusters to metal clusters: significance of the lowest occupied molecular orbital (LOMO) |
Y Tsuji, K Yoshizawa |
ACS omega 6 (2), 1339-1351 (2021) |
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論文等 |
Bonding of C 1 fragments on metal nanoclusters: a search for methane conversion catalysts with swarm intelligence |
M Hori, Y Tsuji, K Yoshizawa |
Physical Chemistry Chemical Physics 23 (25), 14004-14015 (2021) |
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論文等 |
自己組織化イオン液晶が形成するナノ界面のモデリングと水分子のダイナミクス |
石井良樹 |
アンサンブル, Vol.24, pp.152-159 (2022). |
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論文等 |
Enhancement of the parity-violating energy difference of H2X2 molecules by electronic excitation |
Naoya Kuroda, Takumi Oho, Masato Senami, Ayaki Sunaga |
Physical Review A 105(1) 012820 |
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論文等 |
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations |
Ayaki Sunaga, Maen Salman, Trond Saue |
arXiv:2207.14101 |
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論文等 |
同位体シフトにおける標準模型を超えた新物理：相対論に基づく精密計算と解析 |
砂賀 彩光, 小野 滉貴, 田中 実, 高橋 義朗 |
第24回理論化学討論会 （金沢） 2022年5月19日 |