書誌情報	ファイル
Enhanced solid-state phosphorescence of organoplatinum π-systems by ion-pairing assembly   Haketa, Yohei; Komatsu, Kaifu; Sei, Hiroi; Imoba, Hiroki; Ota, Wataru; Sato, Tohru; Murakami, Yu; Tanaka, Hiroki; Yasuda, Nobuhiro; Tohnai, Norimitsu; Maeda, Hiromitsu (2024-01-21)   Chemical Science, 15(3): 964-973
Spin current in chemical reactions   Hanasaki, Kota; Takatsuka, Kazuo (2022-04-16)   Chemical Physics Letters, 793
A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina   Ota, Wataru; Kojima, Yasuro; Hosokawa, Saburo; Teramura, Kentaro; Tanaka, Tsunehiro; Sato, Tohru (2021-01-28)   Physical Chemistry Chemical Physics, 23(4): 2575-2585
Principles of Aggregation‐Induced Emission: Design of Deactivation Pathways for Advanced AIEgens and Applications   Suzuki, Satoshi; Sasaki, Shunsuke; Sairi, Amir Sharidan; Iwai, Riki; Tang, Ben Zhong; Konishi, Gen‐ichi (2020-06-15)   Angewandte Chemie International Edition, 59(25): 9856-9867
Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non-radiative Decay Pathway   Iwai, Riki; Suzuki, Satoshi; Sasaki, Shunsuke; Sairi, Amir Sharidan; Igawa, Kazunobu; Suenobu, Tomoyoshi; Morokuma, Keiji; Konishi, Gen-ichi (2020-03-26)   Angewandte Chemie International Edition, 59(26): 10566-10573
Relativistic theory of electron-nucleus-radiation coupled dynamics in molecules: Wavepacket approach   Hanasaki, Kota; Takatsuka, Kazuo (2019-08-28)   The Journal of Chemical Physics, 151(8)
Periodicity of molecular clusters based on symmetry-adapted orbital model   Tsukamoto, Takamasa; Haruta, Naoki; Kambe, Tetsuya; Kuzume, Akiyoshi; Yamamoto, Kimihisa (2019-08-19)   Nature Communications, 10: 3727
Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model   Nishimoto, Yoshio (2019-07-05)   Journal of Physical Chemistry A, 123(26): 5649-5659
Chemical bonding and nonadiabatic electron wavepacket dynamics in densely quasi-degenerate excited electronic state manifold of boron clusters   Arasaki, Yasuki; Takatsuka, Kazuo (2019-03-21)   The Journal of Chemical Physics, 150(11)
Electronic and nuclear fluxes induced by quantum interference in the adiabatic and nonadiabatic dynamics in the Born-Huang representation   Matsuzaki, Rei; Takatsuka, Kazuo (2019-01-07)   The Journal of Chemical Physics, 150(1)
Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO₂ adsorption on Ag-loaded Ga₂O₃   Kojima, Yasuro; Ota, Wataru; Teramura, Kentaro; Hosokawa, Saburo; Tanaka, Tsunehiro; Sato, Tohru (2019-01)   Chemical Physics Letters, 715: 239-243
Applications of Vibronic Coupling Density   Ota, Wataru; Sato, Tohru (2018-12-14)   Journal of Physics: Conference Series, 1148(1)
Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet time-resolved photoelectron spectroscopy   von Conta, A.; Tehlar, A.; Schletter, A.; Arasaki, Y.; Takatsuka, K.; Wörner, H. J. (2018-08-08)   Nature Communications, 9
Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation   Yoshimura, Takayoshi; Maeda, Satoshi; Taketsugu, Tetsuya; Sawamura, Masaya; Morokuma, Keiji; Mori, Seiji (2017-06-01)   Chemical Science, 8(6): 4475-4488
Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: Experimental and computational studies   Takeda, Youhei; Kuroda, Akinobu; Sameera, W. M C; Morokuma, Keiji; Minakata, Satoshi (2016-06-09)   Chemical Science, 7: 6141-6152
Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method.   Suzuki, Satoshi; Maeda, Satoshi; Morokuma, Keiji (2015-11-25)   The journal of physical chemistry. A, 119(47): 11479-11487
Time-dependent density-functional tight-binding method with the third-order expansion of electron density.   Nishimoto, Yoshio (2015-09-04)   The Journal of chemical physics, 143(9)
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study.   Sameera, W M C; Hatanaka, Miho; Kitanosono, Taku; Kobayashi, Shū; Morokuma, Keiji (2015-09-02)   Journal of the American Chemical Society, 137(34): 11085-11094
Third-order density-functional tight-binding combined with the fragment molecular orbital method   Nishimoto, Yoshio; Fedorov, Dmitri G.; Irle, Stephan (2015-09)   Chemical Physics Letters, 636: 90-96
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: A QM/MD study   Jiao, Menggai; Li, Kai; Guan, Wei; Wang, Ying; Wu, Zhijian; Page, Alister; Morokuma, Keiji (2015-07-14)   Scientific Reports, 5