2021年度
2021年度の成果報告 (3/6)¶
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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 |
Enhancement of parity-violating energy difference of H2X2 molecules by electronic excitation |
Naoya Kuroda, Takumi Oho, Ayaki Sunaga, Masato Senami |
arXiv 2108.01228 |
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論文等 |
Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: theoretical study via elongation method |
M. Ivonina, Y. Orimoto, and Y. Aoki |
Chem. Phys. Lett., 755, 137760 (2020). |
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論文等 |
Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers |
M. Ivonina, Y. Orimoto, and Y. Aoki |
J. Chem. Phys., 154, 124107 (2021) |
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論文等 |
Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules |
K. Hisama, Y. Orimoto, A. Pomogaeva, K. Nakatani, and Y. Aoki |
J. Chem. Phys., 155, 044110 (2021) |
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論文等 |
Molecular insights on confined water in the nanochannels of self-assembled ionic liquid crystal |
Yoshiki Ishii, Nobuyuki MATUBAYASI, Go Watanabe, Takashi Kato, Hitoshi Washizu |
Sci. Adv., 7 (31), eabf0669 (2021). |
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論文等 |
Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids |
Yoshiki Ishii, Nobuyuki Matubayasi |
J. Chem. Theory Comput. 16 (1), 651−665 (2020). |
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論文等 |
Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination |
Lukman Hakim, Yoshiki Ishii, Kazuhiko Matsumoto, Rika Hagiwara, Koji Ohara, Yasuhiro Umebayashi, Nobuyuki Matubayasi |
J. Phys. Chem. B, 124 (33), 7291-7305 (2020). |
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論文等 |
Spatial-Decomposition Analysis of Electrical Conductivity in Mixtures of Ionic Liquid and Sodium Salt for Sodium-Ion Battery Electrolytes |
Lukman Hakim, Yoshiki Ishii, Nobuyuki Matubayasi |
J. Phys. Chem. B 125 (13), 3374–3385 (2021). |
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論文等 |
Theoretical Analysis on Properties of Ground and Excited States for Photodissociation of C–O bond in Polycarbonate |
X. Huang, Y. Orimoto, and Y. Aoki |
J. Phys. Chem. A, in press (2021) |
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論文等 |
Elongation method and machine learning for computational design of functional organic polymers |
M. Ivonina, Y. Orimoto, and Y. Aoki |
Riken International HPC Summer School 2021. |
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論文等 |
Nonlinear optical properties of push-pull π-conjugated molecules via elongation-FF method |
M. V. Ivonina, Y. Orimoto, and Y. Aoki |
The 2nd R-CCS international symposium, 2020 |
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論文等 |
Elongation法によるDNA損傷修復解明のための見える化システムの構築 |
青木 百合子、 折本 裕一 |
2019年度 九州大学オープンイノベーションワークショップ, 2019. |
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論文等 |
Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method |
Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki |
The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019), 2019 |
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論文等 |
A linear scaling approach for efficient geometry optimization in perturbed DNAs |
Y. Aoki, Y. Orimoto, and A. Pomogaeva |
The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019), 2019. |
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論文等 |
特異的な構造特性と電子状態を示す有限ナノリボンと有機太陽電池ワイヤへの応用 |
青木 百合子，折本 裕一 |
第13回分子科学討論会, 2019. |
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論文等 |
直線炭素鎖分子Cumuleneの特異な螺旋状分子軌道―化学修飾による左右螺旋の分離と機能設計― |
折本 裕一，大川 育子，青木 百合子 |
第13回分子科学討論会, 2019. |
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論文等 |
Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA |
Y. Aoki, Y. Orimoto, and A. Pomogaeva |
Current Trends in Theoretical Chemistry VIII(CTTC 8), 2019 |
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論文等 |
Miniature Time-of-Flight Mass Analyzer for Use in Combination with a Compact Highly-Repetitive Femtosecond Laser Ionization Source |
Katsunori Yoshinaga, Nguyen Van Hao, Totaro Imasaka, Tomoko Imasaka |
Analytica Chimica Acta, accepted (2022) |
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論文等 |
Femtosecond Ionization Mass Spectrometry for Chromatographic Detection |
Tomoko Imasaka, Totaro Imasaka |
Journal of Chromatography A, vol. 1642, 462023 (2021). |
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論文等 |
Esterification of Perfluorinated Carboxylic Acids with Bromomethyl Aromatic Compounds for Gas Chromatography Combined with Laser Ionization Mass Spectrometry |
L. Wen, Fengdan Jin, T. Imasaka, T. Imasaka |
Journal of Chromatography A, vol. 1656, 462546 (2021). |
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論文等 |
Comprehensive Analysis of Analogs of Amine-Related Psychoactive Substances Using Femtosecond Laser Ionization Mass Spectrometry |
S. L. Madunil, T. Imasaka, T. Imasaka |
Journal of the American Mass Spectrometry, DOI: 10.1021/jasms.1c00282 |
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論文等 |
Generation of a Nearly-Monocycle Optical Pulse in the Near-Infrared Region and Its Application to Mass Spectrometry |
Y. Nakano, T. Imasaka, T. Imasaka |
2021 Conference on Lasers and Electro-Optics (CLEO),JTu3A.159 (May 9-14, 2021) |
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論文等 |
Generation of a Shortest Optical Pulse in the Near Infrared and Its Application to the Ionization Source in Mass Spectrometry |
Y. Nakano, T. Imasaka, T. Imasaka |
Asian Conference on Analytical Sciences (ASIANALYSIS XV) (Oct. 16, 2021) Keynote lecture |
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論文等 |
Compact Mass Analyzer for Application to Laser Ionization Mass Spectrometry |
K. Yoshinaga, T. Imasaka, T. Imasaka |
Asian Conference on Analytical Sciences (ASIANALYSIS XV) (Oct. 17, 2021, Taipei, Taiwan). Invited lecture |
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論文等 |
On-line Monitoring of Acetone in the Air Using Femtosecond Laser Ionization Mass Spectrometry |
K. Yoshinaga, T. Imasaka, T. Imasaka |
ASIANALYSIS XV (Oct. 16-18, 2021). P024 |
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論文等 |
Derivatization of Perfluorinated Carboxylic Acids for Gas Chromatography Combined with Laser Ionization Mass Spectrometry |
L. Wen, T. Imasaka, T. Imasaka |
ASIANALYSIS XV (Oct. 16-18, 2021). P015 |
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論文等 |
近赤外超短パルス光の発生とこれをイオン化光源とする質量分析の研究 |
中野雄太、今坂智子、今坂藤太郎 |
日本分析化学会 第70回年会I2001 (2021.9.23) |
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論文等 |
時間相関単一イオン計数法に基づくフェムト秒Ybレーザーイオン化／超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70回年会I2002 (2021.9.23) |
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論文等 |
Benzyl esterification of perfluoroalkyl carboxylic acids for gas chromatography combined with laser ionization mass spectrometry |
L. Wen, F. Jin, T. Imasaka, T. Imasaka |
日本分析化学会 第70回年会I2003 (2021.9.23). |
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論文等 |
真空紫外フェムト秒光パルスの発生とこれをイオン化光源とするアミノ多環芳香族化合物の質量分析 |
T. D. Phan、A. Li、中村博、今坂智子、今坂藤太郎 |
日本分析化学会 第70回年会I2004 (2021.9.23) |
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論文等 |
DFT Study on Side Chain Detachment of Perfluorosulfonic Acid Ionomers by Radical-Assisted Nucleophilic Attack of Water |
Makoto Yamaguchi |
Polymer Degradation and Stability 196 (2022) 109832 |
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論文等 |
Reaction mechanisms of the initial steps for the oxidation of (0001 ̅) C and (0001) Si faces of SiC with OH radicals |
Megumi Kayanuma, Tomohisa Kato, Tetsuya Morishita |
Surf. Sci. 719, 122031, 2022 |
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論文等 |
Theoretical study of the mechanism for the reaction of trimethylaluminum with ozone |
Megumi Kayanuma, Yoong-Kee Choe, Takayuki Hagiwara, Naoto Kameda, Yukihiro Shimoi |
ACS Omega 6, 26282-26292, 2021 |
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論文等 |
Achieving Ultimate Narrowband and Ultrapure Blue Organic Light-Emitting Diodes Based on Polycyclo-Heteraborin Multi-Resonance Delayed Fluorescence Emitters |
In Seob Park, Minlang Yang, Hiromoto Shibata, Natsuki Amanokura, and Takuma Yasuda |
Advanced Materials, 2022, 34, 2107951 |
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論文等 |
An S-Shaped Thienoacene Semiconductor Forming Unique Cruciform Lamellar Packing via a 2D Interaction Network of π-Stacking and Chalcogen Bonding |
Tatsuya Mori, Yuji Yamaguchi, So Kawata, and Takuma Yasuda |
Journal of Materials Chemistry C, 2021, 9, 13090 |
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論文等 |
Deep-Blue OLEDs Based on Organoboron–Phenazasiline-Hybrid Delayed Fluorescence Emitters Concurrently Achieving 30% External Quantum Efficiency and Small Efficiency Roll-Off |
In Seob Park, Hyukgi Min, Jong Uk Kim, and Takuma Yasuda |
Advanced Optical Materials, 2021, 9, 2101282. |
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論文等 |
Wide-Range Color Tuning of Narrowband Emissions in Multi-Resonance Organoboron Delayed Fluorescence Materials through Rational Imine/Amine Functionalization |
Minlang Yang, So Shikita, Hyukgi Min, In Seob Park, Hiromoto Shibata, Natsuki Amanokura, and Takuma Yasuda |
Angewandte Chemie International Edition, 2021, 60, 23142. |
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論文等 |
A Fused-Nonacyclic Multi-Resonance Delayed Fluorescence Emitter Based on Ladder-Thiaborin Exhibiting Narrowband Sky-Blue Emission with Accelerated Reverse Intersystem Crossing |
Masakazu Nagata, Hyukgi Min, Erika Watanabe, Hiroki Fukumoto, Yoshiyuki Mizuhata, Norihiro Tokitoh, Tomohiro Agou, and Takuma Yasuda |
Angewandte Chemie International Edition, 2021, 60, 20280. |
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論文等 |
Alternating Donor–Acceptor π-Conjugated Macrocycle Exhibiting Efficient Thermally Activated Delayed Fluorescence and Spontaneous Horizontal Molecular Orientation |
So Shikita, Go Watanabe, Dai Kanouchi, Junya Saito, and Takuma Yasuda |
Advanced Photonics Research, 2021, 2, 2100021. |
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論文等 |
Thermal Equilibration between Singlet and Triplet Excited States in Organic Fluorophore for Submicrosecond Delayed Fluorescence |
Naoya Aizawa, Akinobu Matsumoto, and Takuma Yasuda |
Science Advances, 2021, 7, eabe5769. |