Search Results - "Ichino, Tomoya"

Implementation and performance of the artificial force induced reaction method in the GRRM17 program by Maeda, Satoshi, Harabuchi, Yu, Takagi, Makito, Saita, Kenichiro, Suzuki, Kimichi, Ichino, Tomoya, Sumiya, Yosuke, Sugiyama, Kanami, Ono, Yuriko

“…This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program…”
Get full text

Mechanism of 2,6-Dichloro-4,4′-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical by Ohmura, Toshimichi, Morimasa, Yohei, Ichino, Tomoya, Miyake, Yusuke, Murata, Yasujiro, Suginome, Michinori, Tajima, Kunihiko, Taketsugu, Tetsuya, Maeda, Satoshi

“…The mechanism of 4,4′-bipyridine-catalyzed diboration of pyrazines was studied by experimental observation of the intermediates and by theoretical…”
Get full text

Theoretical study on mechanism of dioxygen evolution in photosystem II. II. Molecular and electronic structures at the S3 and S4 states of oxygen-evolving complex by Ichino, Tomoya, Yoshioka, Yasunori

“…•Oxidation proceeds through the [Mn4O] structure at the S3 state.•Oxidation proceeds through the [Mn4OOH] structure at the S4 state.•[Mn4(OH)2] structure is…”
Get full text

Zn(OTf) 2 -mediated annulations of N -propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds by Yorimoto, Sadaiwa, Tsubouchi, Akira, Mizoguchi, Haruki, Oikawa, Hideaki, Tsunekawa, Yoshiaki, Ichino, Tomoya, Maeda, Satoshi, Oguri, Hiroki

“…Intramolecular hydroarylations of -propargylated tetrahydrocarbolines were efficiently mediated using a unique combination of Zn(OTf) with -BuOH under neutral…”
Get full text

Theoretical Study on the Mechanism of Dioxygen Evolution in Photosystem II. I. Molecular and Electronic Structures at the S0, S1, and S2 States of Oxygen-Evolving Complex by Ichino, Tomoya, Yoshioka, Yasunori

“…Based on the structure at 1.9 Å resolved OEC (PDBid=3ARC), geometries and electronic structures of the S0, S1, and S2 states in the Kok cycle have been…”
Get full text

Which oxidation state is preferable at S0 state in oxygen-evolving complex, Mn4(II, III, IV, IV) or Mn4(III, III, III, IV)? A B3LYP study by Ichino, Tomoya, Yoshioka, Yasunori

“…CaMn4O5 core and H-bonds of water molecules in OEC. [Display omitted] ► The electronic structures of the CaMn4O5 core are theoretically examined. ► Two…”
Get full text

A B3LYP Study on Repair of Guanyl and 8-Oxoguanyl Radical by Simultaneous Proton- and Electron-Transfer Reaction by Yamamura, Mami, Ichino, Tomoya, Yoshioka, Yasunori

“…The proton transfers in base pairs of guanine (G)/8-oxoguanine (8G), 8G+•–C, PhOH–G(-H)•, PhOH–8G(-H)•, and 8G–G(-H)•, have been theoretically examined in the…”
Get full text

Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 Å Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States by Ichino, Tomoya, Yamaguchi, Kizashi, Yoshioka, Yasunori

“…Based on the structure at 1.9 Å resolved OEC, which was published as PDBid=3ARC this year, the electronic structures of the CaMn4O5 cluster at S0, S1, and S2…”
Get full text

Cyclo[4]pyrrole with α – β direct linkages by Sun, Yuhua, Kitahara, Riku, Ichino, Tomoya, Ide, Yuki, Senboku, Hisanori, Shimizu, Soji, Tanaka, Takayuki, Inokuma, Yasuhide

“…A cyclo[4]pyrrole bearing pyrrole C( α )–C( β ) direct linkages, a contracted porphyrin analogue with no meso -carbon bridge, was synthesized from an…”
Get full text

A Systematic Study on Bond Activation Energies of NO, N 2 , and O 2 on Hexamers of Eight Transition Metals by Ichino, Tomoya, Takagi, Makito, Maeda, Satoshi

“…Abstract Catalytic bond activation pathways of diatomic molecules on small metal clusters have been studied by density functional theory calculations. The…”
Get full text

Targeted 1,3-dipolar cycloaddition with acrolein for cancer prodrug activation by Pradipta, Ambara R, Ahmadi, Peni, Terashima, Kazuki, Muguruma, Kyohei, Fujii, Motoko, Ichino, Tomoya, Maeda, Satoshi, Tanaka, Katsunori

“…Cytotoxic anticancer drugs used in chemotherapy are often antiproliferative agents that preferentially kill rapidly growing cancer cells. Their mechanism…”
Get full text

A Systematic Study on Bond Activation Energies of NO, N2, and O2 on Hexamers of Eight Transition Metals by Ichino, Tomoya, Takagi, Makito, Maeda, Satoshi

“…Catalytic bond activation pathways of diatomic molecules on small metal clusters have been studied by density functional theory calculations. The focus of this…”
Get full text

Zn(OTf)2-mediated annulations of N-propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds† †Electronic supplementary information (ESI) available. CCDC 1905889, 1905890 and 1905916. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9sc01507h by Yorimoto, Sadaiwa, Tsubouchi, Akira, Mizoguchi, Haruki, Oikawa, Hideaki, Tsunekawa, Yoshiaki, Ichino, Tomoya, Maeda, Satoshi, Oguri, Hiroki

“…Experimental and computational studies gained insights into Zn(OTf) 2 -mediated annulations and allowed programmable synthesis of four distinct alkaloidal…”
Get full text

Zn(OTf)-mediated annulations of -propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds by Yorimoto, Sadaiwa, Tsubouchi, Akira, Mizoguchi, Haruki, Oikawa, Hideaki, Tsunekawa, Yoshiaki, Ichino, Tomoya, Maeda, Satoshi, Oguri, Hiroki

“…Intramolecular hydroarylations of N -propargylated tetrahydrocarbolines were efficiently mediated using a unique combination of Zn(OTf) 2 with t -BuOH under…”
Get full text