2018年度
2018年度の成果報告 (3/9)¶
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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 |
Miyoshi, Y., H. Jin, H. Fujiwara and H. Shinagawa |
Numerical Simulation of Traveling Ionospheric Disturbances generated by upward propagating gravity waves |
AGU fall meeting, Washinton DC (USA), 10-14 December, 2018, 招待講演 |
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論文等 |
Adsorption kinetics of nitrogen molecules on size-selected silver cluster cations |
T. Ito, M. Arakawa, Y. Taniguchi, and A. Terasaki |
Z. Phys. Chem., in press |
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論文等 |
Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study |
Yuuichi Orimoto, Yuriko Aoki, and Akira Imamura |
J. Phys. Chem. C, 123, 11134-11139 (2019) |
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論文等 |
Direct Synthesis of Alternating Polycarbonates from CO2 and Diols by Using a Catalyst System of CeO2 and 2-Furonitrile |
Y. Gu, K. Matsuda, A. Nakayama, M. Tamura, Y. Nakagawa, and K. Tomishige |
ACS Sustainable Chem. Eng. 7 (6), 6304–6315 (2019). |
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論文等 |
Effect of amino group protonation on the carboxyl group in aqueous glycine observed by O 1s X-ray emission spectroscopy |
Y. Horikawa, T. Tokushima, O. Takahashi, Y. Harada, A. Hiraya, and S. Shin |
Phys. Chem. Chem. Phys. 20 (36), 23214 (2018). |
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論文等 |
XANES spectra of forsterite in crystal, surface, and amorphous states |
OsamuTakahashi, YusukeTamenori, TaigaSuenaga, F. TomokoIkeda, JunyaMatsuno, and AkiraTsuchiyama |
AIP Advances 8 (2), 025107 (2018). |
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論文等 |
Theoretical double-core-hole spectroscopy of cytosine tautomers |
Takahashi, Osamu |
J. Electron Spectrosc. Relat. Phenom. 223, 72 (2018). |
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論文等 |
Site-selective bond scission of methylbenzoate following core excitation |
O. Takahashi, K. Kooser, D. T. Ha, H. Myllynen, J. Laksman, E. Rachlew, and E. Kukk |
Phys. Chem. Chem. Phys. 20 (14), 9591 (2018). |
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論文等 |
Hydrogen bonds of the imidazolium rings of ionic liquids with DMSO studied by NMR, soft X-ray spectroscopy, and SANS |
T. Takamuku, T. Tokuda, T. Uchida, K. Sonoda, B. A. Marekha, A. Idrissi, O. Takahashi, Y. Horikawa, J. Matsumura, T. Tokushima, H. Sakurai, M. Kawano, K. Sadakane, and H. Iwase |
Phys. Chem. Chem. Phys. 20 (18), 12858 (2018). |
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論文等 |
Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method |
Yoshiki Ishii, Naoki Yamamoto, Nobuyuki Matubayasi, Bin W. Zhang, Di Cui, and Ronald M. Levy |
Journal of Chemical Theory and Computation, 15, 2896-2912 (2019). |
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論文等 |
Methane Selective Oxidation to Methanol by Metal-Exchanged Zeolites: A Review of Active Sites and Their Reactivity |
Muhammad Haris Mahyuddin, Yoshihito Shiota, and Kazunari Yoshizawa |
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論文等 |
Free-energy analysis of the hydration and cosolvent effects on the β-sheet aggregation through all-atom molecular dynamics simulation |
Keiichi Masutani, Yu Yamamori, Kang Kim, and Nobuyuki Matubayasi |
Journal of Chemical Physics, 150, 145101-1-14 (2019) |
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論文等 |
Adhesion of epoxy resin with hexagonal boron nitride and graphite |
Tsuji, Y.; Kitamura, Y.; Someya, M.; Takano, T.; Yaginuma, M.; Nakanishi, K.; Yoshizawa, K. |
ACS Omega, 2019, 4 (3), pp 4491–4504 |
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論文等 |
高分子/水界面の構造とアミノ酸吸着自由エネルギーの側鎖依存性 |
八十島亘宏, 松林伸幸 |
第32回分子シミュレーション討論会, 2018/11/28-3, 産業技術総合研究所(愛知県,つくば市） |
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論文等 |
Development of efficient calculation method of long-polymer chain’s chemical potential |
Kasuo Yamada and Nobuyuki Matubayasi |
The 1st R-CCS International Synposium, 2019年2月18日, 神戸国際会議場（兵庫県） |
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論文等 |
Intermolecular interaction of water and polytetrafluoroethylene (PTFE) analyzed by molecular dynamics simulation and a theory of solutions |
Kensuke Kihara and Nobuyuki Matubayasi |
Joint Conference of EMLG/JMLG Meeting 2018 and 41st Symposium on Solution Chemistry of Japan, 2018 11/5~11/8, Nagoya |
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論文等 |
Free-energy analysis of water absorption in polymer systems with branched structures |
Kazuya Handa, Kazuo Yamada and Nobuyuki Matubayasi |
Joint Conference of EMLG/JMLG Meeting 2018 and 41st Symposium on Solution Chemistry of Japan, 2018 11/5 -- 8, Nagoya |
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論文等 |
High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method |
Yuuichi Orimoto, Anna Pomogaeva, Ayaka Yano, Kazuhiko Nakatani, Yuriko Aoki |
The 45th International Symposium on Nucleic Acids Chemistry (ISNAC2018), Kyoto(JAPAN), November 8, 2018 |
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論文等 |
Ab initio MO study of propylene polymerization by zirconocene/borate catalyst |
Yuuichi Orimoto, Satoru Shirane, and Yuriko Aoki |
16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry, Sochi(Russia), October, 1-5, 2018 |
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論文等 |
メタロセン触媒の高イソ選択的オレフィン重合反応の量子化学的機構解明 －遷移状態構造における歪と緩和－ |
折本裕一、白根聡、青木百合子 |
シンポジウム「化学反応経路探索のニューフロンティア2018」、福岡、2018年9月14日 |
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論文等 |
多階層Elongation構造最適化法によるDNAバルジ／ミスマッチ認識分子の効率探索と理論設計 |
折本 裕一，Pomogaeva Anna, 矢野 綾香，中谷 和彦，青木 百合子 |
第12回分子科学討論会、福岡、2018年9月11日 |
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論文等 |
First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways |
Atsushi Ishikawa and Yoshitaka Tateyama |
Journal of Physical Chemistry C |
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論文等 |
Free-energy analysis of physisorption on solid-liquid interface with the solution theory in the energy representation |
Naoki Yamamoto, Ippei Nakakuki, and Nobuyuki Matubayasi |
Journal of Chemical Physics, 149, 014504-1-10 (2018) |
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論文等 |
Infrared spectroscopic and computational studies on formamide solutions of Ca2+. Vibrational frequencies of formamide and modes of coordination to Ca2+ |
Kazuhiko Ohashi, Nobutaka Hikiishi, and Hayato Takeshita |
Spectrochim. Acta A 206, 112-119 (2019). |
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論文等 |
Effects of electron-phonon coupling on quantum interference in polyenes |
Yuta Tsuji, Kazunari Yoshizawa |
The Journal of chemical physics, 2018, 149 (13), 134115 |
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論文等 |
Adsorption and Activation of Methane on the (110) Surface of Rutile-Type Metal Dioxides |
Yuta Tsuji, Kazunari Yoshizawa |
The Journal of Physical Chemistry C, 2018, 122 (27), pp 15359–15381. |
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論文等 |
金属酸化物表面でのメタンのC-H結合活性化に関する理論的研究 |
辻 雄太、吉澤 一成 |
第12回分子科学討論会 |
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論文等 |
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length |
Thijs Stuyver, Tao Zeng, Yuta Tsuji, Paul Geerlings, Frank De Proft |
Nano letters, 2018, 18 (11), 7298-7304 |
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論文等 |
Quantum Interference, Graphs, Walks, and Polynomials |
Yuta Tsuji, Ernesto Estrada, Ramis Movassagh, Roald Hoffmann |
Chemical reviews, 2018, 118 (10), 4887-4911 |
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論文等 |
Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces |
Y. Hinuma, T. Toyao, T. Kamachi, Z. Maeno, S. Takakusagi, S. Furukawa, I. Takigawa, K. Shimizu |
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論文等 |
Dynamic Kinetic Resolution of N-Protected Amino Acid Esters via Phase-Transfer Catalytic Base Hydrolysis |
E. Yamamoto, K. Wakafuji, Y. Furutachi, K. Kobayashi, T. Kamachi, M. Tokunaga |
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論文等 |
Cupric-superoxide complex that induces catalytic aldol reaction type C–C bond formation reaction |
Tsukasa Abe, Yuta Hori, Yoshihito Shiota, Takehiro Ohta, Yuma Morimoto, Hideki Sugimoto, Takashi Ogura, Kazunari Yoshizawa and Shinobu Itoh |
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論文等 |
Dispersion Interaction and Crystal Packing Realize an Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives |
Yusuke Kuroda, Masato Kobayashi, and Tetsuya Taketsugu |
Chem. Lett. 48, 137-139 (2019) |
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論文等 |
Lithiation Products of Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study |
A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu |
J. Phys. Chem. C 122, 11096-11108 (2018). |
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論文等 |
A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic shift of p-Coumaric Acid and Retinal Schiff Base |
K. Yanai, K. Ishimura, A. Nakayama, and J. Hasegawa |
J. Chem. Theory Comput. 14, 3643-3655 (2018). |
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論文等 |
Highly Efficient Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes with Fully Solution-Processed Organic Multilayered Architecture: Impact of Terminal Substitution on Carbazole-Benzophenone Dendrimer and Interfacial Engineering |
K. Matsuoka, K. Albrecht, A. Nakayama, K. Yamamoto, and K. Fujita |
ACS Appl. Mater. Interfaces 10, 33343-33352 (2018). |
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論文等 |
Constraint Structure Optimization to a Specific Minimum Using Ionization Energy |
I. Harada, A. Nakayama, and J. Hasegawa |
J. Comput. Chem. 40, 507-514 (2019). |
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論文等 |
Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode |
A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu |
J. Electrochem. Soc. 166, A5362-A5368 (2019). |
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論文等 |
Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States |
N. Nakatani, A. Nakayama, and J. Hasegawa |
"Frontiers of Quantum Chemistry", edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, and Y. Ozaki (Springer Singapore, 2018), pp 289-313. |
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論文等 |
第一原理シミュレーションによる固体触媒反応解析 |
中山哲 |
日本セラミックス協会第52回基礎科学部会セミナー「セラミックスと計算科学」，2018年6月1-2日，かんぽの宿小樽，北海道小樽市．（依頼講演） |