2020年度
2020年度の成果報告 (3/7)¶
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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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論文等 |
A revisit to electronic structures of cobalt-doped silver cluster anions by size-dependent reactivity measurement |
K. Minamikawa, M. Arakawa, K. Tono, and A. Terasaki |
Chem. Phys. Lett. 753, 137613 |
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論文等 |
X-ray absorption spectroscopy of small copper-oxide cluster ions for analyses of Cu oxidation state and Ar complexation: CuOAr+ and Cu2O2+ |
T. Hayakawa, M. Arakawa, S. Kono, T. Handa, N. Hayashi, K. Minamikawa, T. Horio, and A. Terasaki |
Z. Phys. Chem., in press |
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論文等 |
Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation |
Masato Kobayashi, Mei Harada, Hideo Takakura, Kanta Ando, Yuto Goto, Takao Tsuneda, Mikako Ogawa, and Tetsuya Taketsugu |
ChemPlusChem 85, 1959-1963 (2020). (Cover article, Press Release) |
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論文等 |
Preadsorption effect of carbon monoxide on reactivity of cobalt cluster cations toward hydrogen |
M. Arakawa, D. Okada, S. Kono, and A. Terasaki |
J. Phys. Chem. A 124 |
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論文等 |
Role of Hydrogen-Bonding and OH? π Interactions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces |
Shin Nakamura, Yuta Tsuji, Kazunari Yoshizawa |
ACS Omega 2020, 5, 26211?26219 |
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論文等 |
Novel Mechanistic Insights into Methane Activation over Fe and Cu Active Sites in Zeolites: A Comparative DFT Study Using Meta-GGA Functionals |
Muhammad Haris Mahyuddin, Aleksandar Staykov, Adhitya Gandaryus Saputro, Mohammad Kemal Agusta, Hermawan Kresno Dipojono, Kazunari Yoshizawa |
J. Phys. Chem. C 2020, 124, 18112?18125. |
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論文等 |
Mixed-Anion Control of C?H Bond Activation of Methane on the IrO2 Surface |
Yuta Tsuji, Kazunari Yoshizawa |
J. Phys. Chem. C 2020, 124, 17058?17072 |
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論文等 |
Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression |
Yuta Tsuji, Kazuki Okazawa, Bo Chen, Kazunari Yoshizawa |
J. Phys. Chem. C 2020, 124, 22941?22958 |
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論文等 |
Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations |
Yuta Hori, Toshiya Suetake, Yasuteru Shigeta, Tomonori Ida, Motohiro Mizuno |
Chemistry Letters, 50, 17-20 (2021) |
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論文等 |
A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS? porphyrin complex. |
B. D. Ostoji?, P. Schwerdtfeger, A. Nakayama, J. Hasegawa, and D. S. ?or?evi? |
J. Inorg. Biochem. 206, 111049 (2020) |
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論文等 |
Extending Nudged Elastic Band Method to Reaction Pathways Involving Multiple Spin States. |
L. Zhao, K. Watanabe, N. Nakatani, A. Nakayama, X. Xu, and J. Hasegawa |
J. Chem. Phys. 153, 134114 (2020) |
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論文等 |
Mechanistic Study on Deoxydehydration and Hydrogenation of Methyl Glycosides to Dideoxy Sugars over ReOx-Pd/CeO2 catalyst. |
J. Cao, M. Tamura, R. Hosaka, A. Nakayama, J. Hasegawa, Y. Nakagawa, and K. Tomishige |
ACS Catal. 10 (20), 12040?12051 (2020) |
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論文等 |
Hydrodeoxygenation of Guaiacol to Phenol over Ceria-Supported Iron Catalysts. |
C. Li, Y. Nakagawa, M. Tamura, A. Nakayama, and K. Tomishige |
ACS Catal. 10, 14624?14639 (2020) |
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論文等 |
Three-step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex |
Takumi Nakanishi, Yuta Hori, Shuqi Wu, Hiroyasu Sato, Atsushi Okazawa, Norimichi Kojima, Yusuke Horie, Hajime Okajima, Akira Sakamoto, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato |
Angewandte Chemie International Edition, 59, 2?9 (2020). |
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論文等 |
Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)?Imidazole Composite Investigated by Molecular Dynamics |
Yuta Hori, Toshiya Suetake, Yoshihito Shiota, Kazunari Yoshizawa, Yasuteru Shigeta, Tomonori Ida, Motohiro Mizuno |
ACS Applied Polymer Materials, 2, 1561?1568 (2020). |
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論文等 |
Optimization of Work Function via Bayesian Machine Learning Combined with First-Principles Calculation |
Wataru Hashimoto, Yuta Tsuji, Kazunari Yoshizawa |
J. Phys. Chem. C 2020, 124, 9958?9970. |
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論文等 |
Theoretical rationalization for the equilibrium between (μ?η2:η2-peroxido)CuIICuII and bis(μ- oxido)CuIIICuIII complexes: perturbational effects from ligand frameworks |
Tsukasa Abe, Yoshihito Shiota, Shinobu Itoh and Kazunari Yoshizawa |
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論文等 |
Active Catalyst for Methane Hydroxylation by an Iridium-Oxo Complex |
Kei Ikeda, Muhammad Haris Mahyuddin, YOshihito Shiota, Kazunari Yoshizawa |
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論文等 |
Intramolecular-rotation driven tripletto-singlet upconversion and fluctuation induced fluorescence activation in linearly connected donor?acceptor molecules |
Yuushi Shimoda, Kiyoshi Miyata, Masaki Saigo, Youichi Tsuchiya, Chihaya Adachi, and Ken Onda |
J. Chem. Phys. 153, 204702 (2020); https://doi.org/10.1063/5.0029608 |
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論文等 |
Suppression of Fragmentation in Mass Spectrometry |
S. Lakshitha Madunil, Totaro Imasaka and Tomoko Imasaka |
Analytical Chemistry, 2020, 92, 24, 16016-16023 |
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論文等 |
Time-Correlated Single Ion Counting Mass Spectrometer with Long and Short Time-of-flight Tubes and an Evaluation of its Performance for Use in Trace Analysis of Allergenic Substances |
T. Ju, K. Yoshinaga, T. Imasaka, H. Nakamura, T. Imasaka |
Analytical Sciences, Special Issue: Analytical Chemistry for Environmental Sciences (Original Papers), 36, 539-543, 2020 |
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論文等 |
Laser Ionization Time-of-Flight Mass Spectrometry of Drug-Related Compounds |
Siddihalu Lakshitha Madunil, Totaro Imasaka, Tomoko Imasaka |
日本分析化学会 第69回年会、2020年9月16日 |
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論文等 |
Derivatization of Perfluorocarboxylic Acids with 2-Bromomethylnaphthalene for Gas Chromatography Combined with Flame Ionization Detection/Laser Ionization Mass Spectrometry. |
Wen Lu, Totaro Imasaka, Tomoko Imasaka |
日本分析化学会 第69回年会、2020年9月16日 |
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論文等 |
高繰り返しフェムト秒Ybレーザーをイオン化光源とする小型飛行時間型質量分析計の開発 |
吉永 勝法・ 今坂 藤太郎・ 今坂 智子 |
日本分析化学会 第69回年会、2020年9月16日 |
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論文等 |
フェムト秒レーザーイオン化質量分析法の開発とその応用 |
今坂 智子・Siddihalu Lakshitha Madunil・Lu Wen・吉永 勝法・今坂 藤太郎 |
一般社団法人レーザー学会学術講演会第41回年次大会、2021年1月18日 |
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論文等 |
Generation of a Nearly-Monocycle Optical Pulse in the Near-Infrared Region and Its Use as an Ionization Source in Mass Spectrometry |
Y. Nakano, T. Imasaka, T. Imasaka |
Analytical Chemistry, vol.92, pp. 7130-7138 (2020) |
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論文等 |
Single-Photon Ionization Mass Spectrometry Using a Vacuum Ultraviolet Femtosecond Laser |
Thang Dinh Phan, Adan Li, Hiroshi Nakamura, Tomoko Imasaka, and Totaro Imasaka |
Journal of the American Society for Mass Spectrometry, vol. 31(8), pp. 1730?1737 (2020) |
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論文等 |
Molecular dynamics simulation of cellulose synthase subunit D octamer with cellulose chains from acetic acid bacteria; Insight into dynamic behaviors and thermodynamics on substrate recognition |
T. Uto, Y. Ikeda, N. Sunagawa, K. Tajima, M. Yao and T. Yui* |
J. Chem. Theory Comput. 17(1), 488?496 (2021) (査読付原著論文、IF: 5.011) |
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論文等 |
The position of the ether oxygen atom in pyrrolidinium -based room temperature ionic liquids for the physicochemical properties |
K. Yoshii, T. Uto, N. Tachikawa and Y. Katayama |
Phys. Chem. Chem. Phys. 20(35), 20669?20677 (2020) (査読付原著論文、IF: 3.430) |
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論文等 |
エーテル酸素原子を側鎖に有するピロリジニウム型イオン液体の実験・理論的アプローチによる構造物性相関研究 |
大西孝和, 吉井一記, 宇都卓也 |
イオン液体ワークショップ2020, オンライン開催（ポスター発表、2020年12月） |
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論文等 |
計算化学とAIを融合した多糖材料の分子シミュレーション研究 |
宇都卓也 |
セルロース学会関西支部第16回若手セミナー, オンライン開催（招待講演、2020年12月） |
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その他(受賞・報道発表等) |
宮崎大学・東京大学・北海道大学の共同プレスリリース（報道発表） |
宇都卓也、湯井敏文 |
「コンピュータシミュレーションによってセルロース繊維形成機構の一端を解明」 J. Chem. Theory Comput. 17(1), 488?496 (2021)論文について、米国化学会JCTC誌の掲載号フロントカバーに選出 2021年1月21日に報道発表 |
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その他(受賞・報道発表等) |
宮崎大学プレスリリース（報道発表） |
宇都卓也 |
「イオン液体のイオン伝導性に影響する分子論的メカニズムを実験・理論的アプローチによって解明」 Phys. Chem. Chem. Phys. 20(35), 20669?20677 (2020)論文について、英国王立化学会PCCP誌のバックカバーとHOT Articleに選出 2020年10月26日に報道発表 |
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論文等 |
DFT Study on the Chemical Degradation Mechanism of Perfluorobis(sulfonyl)imide Sulfonic Acid Ionomer Membranes |
Makoto Yamaguchi |
J. Phys. Chem. C 2021, 125, 3, 1929?1939 |
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論文等 |
Mechanochromic Delayed Fluorescence Switching in Propeller-Shaped Carbazole?Isophthalonitrile Luminogens with Stimuli-Responsive Intramolecular Charge-Transfer Excited States |
Minlang. Yang, In Seob Park, Yasuhiro Miyashita, Katsunori Tanaka, and Takuma Yasuda* |
Angewandte Chemie International Edition, 2020, 56, 2975-2978. |
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論文等 |
Solution-Processable Organic Semiconductors Featuring S-Shaped Dinaphthothienothiophene (S-DNTT): Effects of Alkyl Chain Length on Self-Organization and Carrier Transport Properties |
Yuji Yamaguchi, Yuka Kojiguchi, So Kawata, Tatsuya Mori, Kazuo Okamoto, Masanori Tsutsui, Tomoyuki Koganezawa, Hiroshi Katagiri, and Takuma Yasuda |
Chemistry of Materials, 2020, 32, 5350-5360. |
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論文等 |
Full-Color, Narrowband, and High-Efficiency Electroluminescence from Boron and Carbazole Embedded Polycyclic Heteroaromatics |
Minlang Yang, In Seob Park, and Takuma Yasuda* |
Journal of the American Chemical Society, 2020, 142, 19468-19472. |
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論文等 |
Global linear stability analysis of thermo-solutal Marangoni convection in a liquid bridge under zero gravity |
Radeesha Laknath Agampodi Mendis, Atsushi Sekimoto, Yasunori Okano, Hisashi Minakuchi, Sadik Dost |
Microgravity Sci. Technol., 32(4), 729-735 (2020) |
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論文等 |
Optimal Control of SiC Crystal Growth in the RF-TSSG System Using Reinforcement Learning |
Lei Wang, Atsushi Sekimoto, Yuto Takehara, Yasunori Okano, Toru Ujihara, Sadik Dost |
Crystals 10(9), 791 (2020) |
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論文等 |
Explainable machine learning for the analysis of transport phenomena in top-seeded solution growth of SiC single crystal |
Yuto Takehara, Atsushi Sekimoto, Yasunori Okano, Toru Ujihara, Sadik Dost |
Special Issue of the Second Pacific Rim Thermal Engineering Conference (JTST:PRTEC2019) (accepted) |