Photoinduced Enantioselective Triplet Radical Reaction on Metal:
Copper-Catalyzed Conjugate Addition of Acylsilanes to α,β-Unsaturated
Ketones and Aldehydes Y. Masuda, Y. Ueda, A. Sueki, J. Shimosato, K. Nishimura, M. Gao,* J.
Hasegawa, M. Sawamura* Chem. Eur. J., in press (2024) DOI: 10.1002/chem.202402564 Acknowlegdements: KAKENHI(JP21H04680, JP23K17898), Photoexcitonix,
RCCS(24-IMS-C002), Supercomputer system in ICR
A DFT Mechanistic Study on the Aza-Aldol Reaction of Boron Aza-Enolates:
Relative Stability of Six-Membered Transition State and its Relevance
to the Coordination Mode of the Leaving Group S. Miyakawa, R. Miyazaki, T. Miura, J. Hasegawa* J. Org. Chem., in press (2024) DOI: Acknowledgements:
KAKENHI (JP20H02685, JP23K17898, JP24K17554), Photoexcitonix, JURCC, IRCCS, RCCS (24-IMS-C002), MASAMUNE (202403-SCKXX-0026), Junior Scientist Promotion at Hokkaido University, JST-SPRING(JPMJSP2119)
Theoretical Investigation of Sustainable CO2 Electroreduction to High-value Products Utilizing N-doped/BN-modified Triphenylene-Graphdiyne Catalysts
S. Kongkaew, M. Ratanasak, Y. Shigeta, J. Hasegawa, V. Parasuk Fuel, in press (2024) DOI: Acknowledgements:
Exploring
Catalytic Intermediates in Pd-Catalyzed Aerobic Oxidative Amination of
1,3-Dienes: Multiple Metal Interactions of the Palladium Nanoclusters K. Tabaru, T. Fujihara, K. Torii, T. Suzuki, Y. Jing, T. Toyao, Z. Maeno, K. Shimizu, T. Watanabe, H. Sogawa, F. Sanda, J. Hasegawa, Y. Obora* J. Am. Chem. Soc., 146, 22993–23003 (2024). DOI: 10.1021/jacs.4c02518 Acknowledgements: JURCC (23DS0285)
Characterization of Change in the Electronic Structure of Platinum Sub-nanocluster Supported on Graphene Induced by Oxygen Adsorption [Selected as the Front Cover] H. Hirase, K. Iida,* J. Hasegawa* Phys. Chem. Chem. Phys., 26, 18530-18537 (2024). DOI: 10.1039/D4CP00555D Acknowledgements: KAKENHI (23K17898 and 24K08346), ICR-Joint (2022-61 and 2023-70), IRCCS, Photoexcitonix, HPCI (hp230155 and hp240155), RCCS (23-IMS-C002), ICR, ACCMS
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: an AI Approach Integrating Theoretical and Experimental Data R. Miyazaki,* K. S. Belthle, H. Tüysüz, L. Foppa,* M. Scheffler J. Am. Chem. Soc., 146, 5433–5444 (2024). DOI: 10.1021/jacs.3c12984 Acknowledgements: BiGmax, FUNCAT
Mitigating the Poisoning Effect of Formate during CO2 Hydrogenation to
Methanol over Co-Containing Dual-Atom Oxide Catalysts N. H. M. Dostagir, C. R. Tomuschat, K. Oshiro, M. Gao, J. Hasegawa, A.
Fukuoka,* and A Shrotri* JACS Au, 4, 1048-1058 (2024). DOI: 10.1021/jacsau.3c00789 Acknowledgement: KAKENHI (20H02685, 20K05217, 23K17898), Photoexcitonix, IRCCS, JURCC, RCCS (22-IMS-C002), ACCMS, Ambitious Doctoral Fellowship
Intrinsic Visible Plasmonic Properties of Colloidal PtIn2 Intermetallic
Nanoparticles [Selected as Back Cover] H. Takekuma, R. Sato,* K. Iida, T. Kawawaki, M. Haruta, H. Kurata, K.
Nobusada, and T. Teranishi* Adv. Sci., 11, 2307055 (2024). DOI: 10.1002/advs.202307055 Acknowledgement: IRCCS, ICR(2021-57), Cooperative Research Program of
ICAT (21B1026), HPCI(hp210156), RCCS, SCS, ICR
A Multi-Configurational Wave Function Theoretical Study on
Electronic Structure and Magnetic Susceptibility of Dilanthanide Single
Molecule Magnet Y. Chen, R. Miyazaki, S. Sakaki, J. Hasegawa* J. Phys. Chem. A, 128, 81-88 (2024). Virtual special issue “Roland Lindh Festschrift” DOI: 10.1021/acs.jpca.3c05865 Acknowledgement: KAKENHI (20H02685, 23K17898), Photoexcitonix, Junior Scientist Promotion in
Hokkaido University, JURCC,
IRCCS, RCCS (23-IMS-C002)
Dimethyl carbonate synthesis from CO2 and methanol over CeO2: elucidating the surface intermediates and oxygen vacancy-assisted reaction mechanism D. Stoian, T. Sugiyama, A. Bansode, F. Medina, W. van Beek, J. Hasegawa, A. Nakayama,* A. Urakawa* Chem. Sci., 14, 13908 - 13914 (2023). DOI: 10.1039/D3SC04466A Acknowledgement: -
Theoretical investigation of the alkali metal poisoning tolerance mechanism of CeO2 containing Fe and H2SO4 additives K. Oshiro, M. Gao,* L. Han, D. Zhang, J. Hasegawa* J. Phys. Chem. C, 127, 18914–18925 (2023). DOI: 10.1021/acs.jpcc.3c03644 Acknowledgement: KAKENHI(20H02685, 20K05217), Cooperative Research Program ofICAT
(Proposal: 18B1015) , Photoexcitonix, IRCCS, RCCS(22-IMS-C002) ,
Ambitious Doctoral Fellowship
Crystal-in-amorphous Vanadate Catalysts for Universal Poison-Resistant Elimination of Nitric Oxide J. Deng, S. Cai, M. Gao, J. Hasegawa, H. Yao, Y. Shen, Z. Si, J. Song, D. Zhang* ACS Catal., 13, 12363-12373 (2023). DOI: 10.1021/acscatal.3c02571 Acknowledgement: -
Variations in Photoexcitation Mechanism of an Adsorbed Molecule on a
Gold Nanocluster Governed by Interfacial Contact Kenji Iida,* Takashi Takeuchi, Ryota Katsumi, Takashi Yatsui J. Phys. Chem. A, 127, 7718–7726 (2023). DOI: 10.1021/acs.jpca.3c03775 Acknowledgement: KAKENHI(19K15513), IRCCS(2022-61, 2023-70),
Photoexcitonix, HPCI(hp210156,hp220135,hp230155), RCCS(23-IMS-C002), SCS,
ICR, ACCMS
Dynamic Behavior of Intermediate Adsorbates to Control Activity and Product Selectivity in Heterogeneous Catalysis: Methanol Decomposition on Pt/TiO2(110)[Selected as Back Cover] Can Liu, Bang Lu, Hiroko Ariga-Miwa, Shohei Ogura, Takahiro Ozawa, Katsuyuki Fukutani, Min Gao, Jun-ya Hasegawa, Ken-ichi Shimizu, Kiyotaka Asakura, and Satoru Takakusagi* J. Am. Chem. Soc., 145, 19953-19960, (2023). DOI: 10.1021/jacs.3c06405 Acknowledgement: IRCCS, Photoexcitonix, JURCC, RCCS
DFT insight into metals and ligands substitution effects on reactivity of phenoxy-imine catalysts for ethylene polymerization Pavee Apilardmongkol, Manussada Ratanasak,* Jun-ya Hasegawa,* Vudhichai Parasuk* J. Mol. Graph. Model., 125, 108586 (2023). DOI: 10.1016/j.jmgm.2023.108586 Acknowledgement: IRCCS, Photoexcitonix, JURCC
Paddle-Wheel Dirhodium Complexes Bearing Bulky Carboxylate
Ligands: Synthesis and Catalysis in Carbene Insertion Reactions[Selected as Front Cover] Kotaro Yamashita, Kota Sato, Yutaka Tanji, Jun-ya Hasegawa, and Tetsuaki Fujihara* Chem Asian J., 18, e202300223 (2023). DOI: 10.1002/asia.20230022 Acknowledgement: Cooperative Research Program of ICAT (Proposal
21B1009), JURCC (Proposal 22DS0098).
Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach Takafumi Shiraogawa,* Jun-ya Hasegawa J. Phys. Chem. A, 127, 4345-4353 (2023). DOI: 10.1021/acs.jpca.3c00205 Acknowledgement: KAKENHI(JP21J00210, JP20H02685), Photoexcitonix, IRCCS, RCCS
Pt17 Nanocluster Electrocatalysts: Preparation and Origin of High Oxygen Reduction Reaction Activity [Selected as Front Cover] T. Kawawaki, Y. Mitomi, N. Nishi, R. Kurosaki, K. Oiwa, T. Tanaka, H. Hirase, S. Miyajima, Y. Niihori, D. J. Osborn, T. Koitaya, G. F Metha, T. Yokoyama, K. Iida*, Y. Negishi* Nanoscale, 15, 7272-7279 (2023). DOI: 10.1039/D3NR01152F
First-Principles Study on Unidirectional Proton Transfer on Anatase TiO2
(101) Surface Induced by External Electric Fields Takahiro
Chiba, Kenji Iida*, Shinya
Furukawa, and Jun-ya Hasegawa Phys. Chem. Chem. Phys. 25, 9454-9460 (2023). DOI: 10.1039/D3CP00577A Acknowledgement: KAKENHI(19K15513, JP20H02685), IRCCS, Photoexcitonix, HPCI(hp220135), RCCS(22-IMS-C002), SCS, ICR(Grant No. 2022-61), ACCMS
Bulky magnesium(II) and sodium(I) bisphenoxide catalysts for chemoselective transesterification of methyl (meth)acrylates Xue Zhao, Manussada Ratanasak, Kazumasa Kon, Jun-ya Hasegawa*, and Kazuaki Ishihara* Chem. Sci. 14, 566-572 (2023). DOI: 10.1039/D2SC05413B Acknowledgement: KAKENHI (JP20H02685), Photoexcitonix, IRCCS, RCCS(Project: 22-IMS-C002), JURCC
Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofurans Synthesis via C–O Bond Activation [Selected as Supplementary Cover] Miyazaki, Ray; Iida, Kenji; Ohno, Shohei; Matsuzaki, Tsuyoshi; Suzuki, Takeyuki; Arisawa, Mitsuhiro; Hasegawa, Jun-ya* Organometallics, 41(23), 3455-3794 (2022). DOI: 10.1021/acs.organomet.2c00419 Acknowledgement:
Photoextonix, IRCCS, BiGmax, KAKENHI(JP15H05805, JP20H02685),
Cooperative Research Program of ICAT(19B1019, 20A1006,21B1028),
RCCS(22-IMS-C002)
Unravelling the anomalous coking-resistance over boron nitride supported Ni catalysts for dry reforming of methane Deng, Jiang; Gao, Min; Hasegawa, Jun-ya; Zhang, Xiaoyu; Wang, Aiyong; Chen, Aling; Zhang, Dengsong CCS Chemistry, 1-14 (2022). DOI: 10.31635/ccschem.022.202202342
Iron/Photosensitizer Hybrid System Enables the Synthesis of Polyaryl-Substituted Azafluoranthenes Yoshimi Kato, Tatsuhiko Yoshino, Min Gao, Jun-ya Hasegawa, Masahiro Kojima*, and Shigeki Matsunaga* J. Am. Chem. Soc. 144, 18450–18458 (2022).
DOI: 10.1021/jacs.2c06993 Acknowledgement: Photoextonix, RCCS(22-IMS-C002), KAKENHI (JP20H02685, JP20H05217)
Asymmetric Dehydrative Cyclization of Allyl Alcohol to Cyclic Ether Using Chiral Brønsted Acid/CpRu(II) Hybrid Catalysts: DFT Study of the Origin of Enantioselectivity [Selected as Supplementary Cover] Manussada Ratanasak, Shinji Tanaka, Masato Kitamura,* Jun-ya Hasegawa* J. Org. Chem. 87, 13062–13072 (2022). Acknowledgement: KAKENHI(JP15H05805, JP16H01014, JP18H04250,JP20H02685), 共同利用・共同研究，Photo-excitonix, IRCCS, DOI: 10.1021/acs.joc.2c01576 RCCS(Project:22-IMS-C002).
Mechanism of BPh3-Catalyzed N-Methylation of Amines with CO2 and Phenylsilane: Cooperative Activation of Hydrosilane [Selected as Inside Front Cover] [Selected as a hot paper] Manussada Ratanasak,Takumi Murata,Taishin Adachi,Jun-ya Hasegawa,* and Tadashi Ema* Chem. Eur. J. e202202210 (2022). DOI: 10.1002/chem.202202210 Acknowledgements: KAKENHI(20H02780), 共同利用・共同研究(19A1003), Photoexcitonix、IRCCS
Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability [Selected as Supplementary cover] Takafumi Shiraogawa,* Jun-ya Hasegawa J. Phys. Chem. Lett., 13, 8620–8627 (2022). DOI: 10.1021/acs.jpclett.2c02355 Acknowledgement: KAKENHI(JP21J00210, JP20H02685), Photoexcitonix, IRCCS, RCCS
Reaction Mechanism of Deoxydehydration by Ceria-Supported
Monomeric Rhenium Catalysts: A Computational Study R, Hosaka, D. Asada, J. Cao, M. Tamura, Y. Nakagawa, K. Tomishige, J. Hasegawa, A. Nakayama J. Phys. Chem. C, 126, 11566-11573 (2022). DOI: 10.1021/acs.jpcc.2c02944 Acknowledgement:
KAKENHI (18H05247, 20H02685), Photoexcitonix, RCCS, RIIT, ACCMS, CCMS, IMR
Identifying substrate-dependent chemical bonding nature at molecule/metal interfaces using vibrational sum frequency generation spectroscopy and theoretical calculations B. Wang, M. Ito, M. Gao, H. Noguchi, K. Uosaki, and T. Taketsugu J. Phys. Chem. C 126, 11298-11309 (2022). DOI: 10.1021/acs.jpcc.2c01608 Acknowledgement: Photoextonix, RCCS
Atomic-Scale Picture of the Electric Double Layer around a Heterogeneous
Solid-Liquid Interface Based on 3D-RISM-SCF Theory K. Iida J. Phys. Chem. C 126, 9466-9474 (2022) DOI: 10.1021/acs.jpcc.2c00872 Acknowledgement: KAKENHI(19K15513), IRCCS, Photoexcitonix, HPCI(hp210156), RCCS, SCS, ICR, ACCMS
Revisiting Activity Tuning using Lattice Strain: CO
Decomposition in Terrace Ru(0001) and Stepped Ru(1015) Surfaces [Selected as Supplementary cover] D. De Chavez, J, Hasegawa J. Phys. Chem. C 126, 9324-9333 (2022) DOI: 10.1021/acs.jpcc.2c00902 Acknowledgement:KAKENHI(JP20H02685), IRCCS, RCCS, Photoexcitonix
MD Studies of Methanol Confined in the Metal-Organic Framework MOF MIL-88B-Cl S. Siwaipram, P. A. Bopp, J.C. Soetens, J. Hasegawa, R. Schmid, S. Bureekaew J. Mol. Liq. 359, 119252 (2022) DOI: 10.1016/j.molliq.2022.119252 Acknowledgement:
Cooperative Research Program of Institute for Catalysis, (Proposal #20B1001)
Unraveling the promotional effects of NiCo catalysts over defective boron nitride nanosheets in dry reforming of methane S. Kuboon, J. Deng, M. Gao, K. Faungnawakij, J. Hasegawa, X. Zhang, L. Shi, D. Zhang Catal. Today, 402, 283-291 (2022) DOI: 10.1016/j.cattod.2022.04.031 Acknowledgement: RCCS (Project: 22-IMS-C002) , JSPS KAKENHI (JP20K05217), IRCCS, Photoexcitonix
Exploring the Reaction Mechanism of Heterobimetallic Nickel-Alkali Catalysts for Ethylene Polymerization: Secondary-Metal-Ligand Cooperative Catalysis P. Apilardmongkol, M. Ratanasak, J. Hasegawa, V. Parasuk. ChemCatChem, 14, e202200028 (2022) DOI:10.1002/cctc.202200028 Acknowledgement: IRCCS, DPST
Role of Hydration in Photoexcited Electron Transfer between a Gold
Nanocluster and a Water Molecule K. Iida J. Phys. Chem. C 126, 7492-7499 (2022) DOI: 10.1021/acs.jpcc.1c10756 Acknowledgement: KAKENHI(19K15513), ICR (2021-57), IRCCS, Photoexcitonix, HPCI(hp210156), RCCS, SCS, ICR, ACCMS
Deoxygenative CO2 conversions with triphenylborane and phenylsilane in
the presence of secondary amines or nitrogen-containing aromatics T. Murata, M. Hiyoshi, S. Maekawa, Y. Saiki, M. Ratanasak, J. Hasegawa,T. Ema Green Chemistry, 24, 2385-2390 (2022) DOI: 10.1039/D1GC04599G Acknowledgement: IRCCS, Yakumo Foundation for Environmental
Science, and Cooperative Research Program of Institute for
Catalysis (19A1003)
Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length Y. Nakakuki, T. Hirose, H. Sotome, M. Gao, D. Shimizu, R. Li, J Hasegawa, H. Miyasaka, K. Matsuda Nat. Commun. 13, 14675 (10 pages) (2022) DOI: 10.1038/s41467-022-29108-8
CH Bond Activation Mechanism by a Pd(II)(-O)Au(0) Structure Unique to Heterogeneous Catalysts D. Takei, T. Yatabe, T. Yabe, R. Miyazaki, J. Hasegawa, K. Yamaguchi JACS Au, 2, 394-406 (2022) DOI:10.1021/jacsau.1c00433 Acknowledgement: RCCS
Photoinduced Copper-Catalyzed Asymmetric Acylation of Allylic Phosphates with Acylsilanes [Selected as back cover] Y. Ueda, Y. Masuda, T. Iwai, K. Imaeda, H. Takeuchi, K.i Ueno, M. Gao, J. Hasegawa*, M. Sawamura* J. Am. Chem. Soc. 114, 2218-2224 (2022) DOI:10.1021/jacs.1c11526 Acknowledgement: RCCS,Photoexcitonix
OpenMechanochem: A Python module for mechanochemical simulations D. P. De Chavez, J. Hasegawa, SoftwareX, 16, 100879 (8 pages). (2021) DOI:10.1016/j.softx.2021.100879 Acknowledgement: KAKENHI(20H02685), IRCCS, RCCS,Photoexcitonix
A boron-transfer mechanism mediating the thermally induced revival of frustratedcarbene–borane pairs from their shelf-stableadducts Y. Hoshimoto, M. Sakuraba, T. Kinoshita, M. Ohbo, M. Ratanasak, J. Hasegawa, S. Ogoshi Comm. Chem., 4, 137 (6 pages). (2021) DOI:10.1038/s42004-021-00576-1 Acknowledgement: KAKENHI(15H05805), IRCCS, RCCS, Cooperative Research Program of Institute for Catalysis, Hokkaido University
Catalytic functionalization of hexagonal boron nitride for oxidation and epoxidation reactions by molecular oxygen M. Gao, B. Wang, T. Tsuneda, A. Lyalin, T. Taketsugu J. Phys. Chem. C, 125, 19219-19228. (2021) DOI:10.1021/acs.jpcc.1c04661 Acknowledgements: KAKENHI 20K05217, Photoexcitonix, RCCS
Co Single Atoms in ZrO2 with inherent oxygen vacancies for selective hydrogenation of CO2 to CO N. Dostagir, R.Rattanawan, M. Gao, J. Hasegawa, K. Asakura, A. Fukuoka, S. Abhijit ACS Catal. 11, 9450-9461. (2021) DOI:10.1021/acscatal.1c02041 Acknowledgements: KAKENHI 20K05217, 20H02685,IRCCS, Photoexcitonix, RCCS
Impact of tensile and compressive forces on hydrolysis of cellulose and chitin H. Kobayashi, Y. Suzuki, T. Sagawa, K.Kuroki, J. Hasegawa, T. Tanaka, A. Fukuoka Phys. Chem. Chem. 23, 15908-15916. (2021) DOI:doi.org/10.1039/D1CP01650D Acknowledgements:KAKENHI(20H02685)
Ionic Liquid-stabilized Single-atom Rh Catalyst against Leaching S. Ding, M. Huelsey, H. An, Q.He, H. Asakura, M. Gao, J. Hasegawa, T. Tanaka, N.Yan CCS Chem. 3,1814-1822. (2021) DOI:10.31635/ccschem.021.202101063 Acknowledgements:IRCCS, Photoexcitonix, RCCS,KAKENHI(JP20K05217)
A Triad Fluorenone Derivative Bearing Two Imidazole Groups That Switches between Three States by Base and Acid Stimuli Y. Wang, N. Maity, L. Zhao, M. Kramer, J. Hasegawa, Y. Shichibu, K. Konishi, X. Wang, Z. Song, M. Bando, T. Nakano Chem.Lett., 50, 1363–1367. (2021) DOI:10.1246/cl.210112 Acknowledgements: IRCCS, Photoexcitenix, RCCS
Design and Prediction of High Potent ansa-Zirconocene Catalyst for Olefin Polymerizations: Combined DFT Calculations and QSPR Approach M. Ratanasak, J. Hasegawa, V. Parasuk New. J. Chem.,45, 8248-8257 (2021) DOI:10.1039/D1NJ00655J Acknowledgements: CU-57-038-AM, IRCCS, Photoexcitenix, RCCS
Mechanistic Study of C-H Bond Activation by O2 on Negatively Charged Au Clusters: a,ß-Dehydrogenation of 1-Methyl-4-piperidone by Supported Au Catalysts [selected as inside front cover] R. Miyazaki, X. Jin, D. Yoshii, T. Yatabe, T. Yabe, N. Mizuno, K.Yamaguchi, J. Hasegawa, Catal. Sci. Technol.,11, 3333-3346, (2021) DOI:10.1039/D1CY00178G Acknowledgements: KAKENHI(15H05805, 20H02685, and 15H05797), Photoexcitonix IRCCS, RCCS
Mechanism of the Asymmetric Dehydrative Allylative Cyclization of Alcohols to Cyclic Ethers Catalyzed by a CpRu Complex of the Chiral Picolinic Acid-Type Ligand, Cl-Naph-PyCOOH: Is a π-Allyl Intermediate Present? Y. Suzuki, S. Iwase, M. Ratanasak, J. Hasegawa, S. Tanaka, M. Kitamura, Bull. Chem. Soc. Jpn., 94, 440-450, (2021) DOI:10.1246/bcsj.20200228 Acknowledgements: KAKENHI(JP15H05805)
Catalytic Activity of Gold Clusters Supported on h-BN/Au(111) Surface for Hydrogen Evolution Reactio M. Gao, M. Nakahara, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 125, 1334-1344, (2021) DOI:10.1021/acs.jpcc.0c08826 Acknowledgements: Photoexcitenix, KAKENHI(JP20K05217)
Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence H. Kubo, T. Hirose, T. Nakashima, T. Kawai, J. Hasegawa, K. Matsuda, J. Phys. Chem. Lett., 12, 686-695, (2021) DOI:10.1021/acs.jpclett.0c03174 Acknowledgements: IRCCS, ICAT(20B1032)
On the Electronic Structure Origin of Mechanochemically Induced Selectivity in Acid Catalyzed Chitin Hydrolysis[Selected as Supplementary Cover] D. P. De Chavez, H. Kobayashi, A. Fukuoka, J. Hasegawa, J. Phys. Chem. A, 125, 187-197, (2021) DOI:acs.jpca.0c09030Acknowledgements: ALCA(JPMJAL1309), KAKENHI(JP20H02685, JP18H01781), IRCCS, RCCS, ACCMS, RIIT, Photoexcitenix
Chemoselective Transesterification of Methyl (Meth)acrylates Catalyzed by Sodium(I) or Magnesium(II) Aryloxides[Press Released] J. Ng, H. Arima, T. Mochizuki, K. Toh, K. Matsui, M. Ratanasak, J. Hasegawa, M. Hatano, K. Ishihara, ACS Catal., 11, 199-207, (2021) DOI:10.1021/acscatal.0c04217 Acknowledgements: KAKENHI(JP15H05805), IRCCS, RCCS
2020
Increase in CO2 reduction rate via optical near-field effect T. Yatsui, Y. Nakamura, Y. Suzuki, T. Morimoto, Y. Kato, M. Yamamoto, T. Yoshida, W. Kurashige, N. Shimizu, Y. Negishi, K. Iida, K. Nobusada, J. Nanophotonics, 14, 046011, (2020) DOI:10.1117/1.JNP.14.046011 Acknowledgements: None
Catalytic Mechanism of Liquid-Metal Indium for Direct Dehydrogenative Conversion of Methane to Higher Hydrocarbons Y. Nishikawa, Y. Ohtsuka, H. Ogihara, R. Rattanawan, M. Gao, A. Nakayama, J. Hasegawa, I. Yamanaka, ACS Omega, 5, 28158-28167, (2020) DOI:10.1021/acsomega.0c03827 Acknowledgements: CREST(JPMJCR15P4), IRCCS, Photoexcitenix, RCCS, ACCMS
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, K. Tomishige, ACS Catal., 10, 12040-12051, (2020) DOI:10.1021/acscatal.0c02309 Acknowledgements: KAKENHI(18K18965, 18H05247), ICAT(19A1006), RCCS, RIIT, CCMS(19S0006)
Extending Nudged Elastic Band Method to Reaction Pathways Involving Multiple Spin States L. Zhao, K. Watanabe, N. Nakatani, A. Nakayama, X. Xu, J. Hasegawa, J. Chem. Phys., 153, 134114, (2020) DOI:10.1063/5.0021923 Acknowledgements: KAKENHI(JP15H05805 and 20H02685), IRCCS, CSC(201506340134), Photoexcitenix, RCCS, ACCMS, RIIT
Spin‐inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations[Selected as Cover Image] K. Saito, Y. Watabe, T. Miyazaki, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41, 2527-2537, (2020) DOI:10.1002/jcc.26409 Acknowledgements: KAKENHI(17KT0093)
Self-Assembled Multilayer Iron(0) Nanoparticle Catalyst for Ligand-Free Carbon–Carbon/Carbon–Nitrogen Bond-Forming Reactions T. Akiyama, Y. Wada, M. Yamada, Y. Shio, T. Honma, S. Shimoda, K. Tsuruta, Y. Tamenori, H. Haneoka, T. Suzuki, K. Harada, H. Tsurugi, K. Mashima, J. Hasegawa, Y. Sato, M. Arisawa, Org. Lett., 22, 7244-7249, (2020) DOI:10.1021/acs.orglett.0c02574 Acknowledgements: ICAT(19B1019), NJRC
Zeolite-supported ultra-small nickel as catalyst for selective oxidation of methane to syngas S. Yasuda, R. Osuga, Y. Kunitake, K. Kato, A. Fukuoka, H. Kobayashi, M. Gao, J. Hasegawa, R. Manabe, H. Shima, S. Tsutsuminai, T. Yokoi, Commun. Chem., 3, 129, (2020) DOI:10.1038/s42004-020-00375-0 Acknowledgements: SIP, CREST(JPMJCR15P4), KAKENHI(JP20K05217), RCCS, IRCCS
Electric Field Effect on Graphene/Organic Interface under Bias Voltage K. Iida, Chem. Lett., 49, 1117-1120, (2020) DOI:10.1246/cl.200349 Acknowledgements: KAKENHI(19K15513), IRCCS, Photoexcitonix, OakforestPACS, RCCS
Delocalization Effect Promoted the Indoor Air Purification via Unlocking Directly Ring-open Pathway of Toluene W. Qu, P. Wang, M. Gao, J. Hasegawa, Z. Shen, Q. Wang, R. Li, D. Zhang, Environ. Sci. Technol., 54, 9693-9701, (2020) DOI:10.1021/acs.est.0c02906 Acknowledgements: None
A Systematic Study on the Absorption Features of Interstellar Ices in Presence of Impurities P. Gorai, M. Sil, A. Das, B. Sivaraman, S. K. Chakrabarti, S. Ioppolo, C. Puzzarini, Z. Kanuchova, A. Dawes, M. Mendolicchio, G. Mancini, V. Barone, N. Nakatani, T. Shimonishi, N. J. Mason, ACS Earth Space Chem., 4, 920-946, (2020) DOI:10.1021/acsearthspacechem.0c00098 Acknowledgements: None
Aluminum porphyrins with quaternary ammonium halides as catalysts for copolymerization of cyclohexene oxide and CO2: Metal–ligand cooperative catalysis[Selected as Back Cover] J. Deng, M. Ratanasak, Y. Sako, H. Tokuda, C. Maeda, J. Hasegawa, K. Nozaki, T. Ema, Chem. Sci., 11, 5669-5675, (2020) DOI:10.1039/D0SC01609H Acknowledgements: KAKENHI(JP15H05805), ICAT(19A1003)
Quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface B. Wang, M. Gao, K. Uosaki, T. Taketsugu, Phys. Chem. Chem. Phys., 22, 12200-12208, (2020) DOI:10.1039/D0CP00760A Acknowledgements: ESICB(JPMXP0112101003), Photoexcitenix, CREST(JPMJCR1902), IRCCS, RCCS, ACCMS
Synthesis of silyl formates, formamides, and aldehydes via solvent-free organocatalytic hydrosilylation of CO2 T. Murata, M. Hiyoshi, M. Ratanasak, J. Hasegawa, T. Ema, Chem. Commun., 56, 5783-5786, (2020) DOI:10.1039/D0CC01371D Acknowledgements: ICAT(19A1003), IRCCS, Photoexcitenix, RCCS
Roles of Salicylate Donors in Enhancement of Productivity and Isotacticity of Ziegler–Natta Catalyzed Propylene Polymerization M. Ratanasak, J. Hasegawa, V. Parasuk, Polymers, 12, 883, (2020) DOI:10.3390/polym12040883 Acknowledgements: IRCCS, Post-K, Photoexcitonix, RCCS, ACCMS, KAKENHI(JP15H05805)
Spin‐inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations K. Saito, Y. Watabe, T. Fujihara, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41, 1130-1138 (2020) DOI:10.1002/jcc.26159 Acknowledgements: KAKENHI(17KT0093)
A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS−porphyrin complex B.D. Ostojić, P. Schwerdtfeger, A. Nakayama, J. Hasegawa, D.S. Đorđević J. Inorg. Biochem., 206, 111049 (2020)} DOI:10.1016/j.jinorgbio.2020.111049 Acknowledgements: Serbia(ON172001), CTCP, RCCS, RIIT, ACCMS
Effect of O2adsorption on the termination of Li–O2 batteries discharge J. Li, M. Gao, S. Tong, C. Luo, H. Zhu, T. Taketsugu, K. Uosaki, M. Wu Electrochim. Acta, 340, 135977 (2020) DOI:10.1016/j.electacta.2020.135977 Acknowledgements: NSFC(51672315, U1801251, 21403106), KAKENHI(17K1442907), IRCCS, Post-K, RCCS, ACCMS, Projects of Guangzhou(201704030020, 2017B090917001)
Electron transfer governed by light–matter interaction at metal–semiconductor interface K. Iida and M. Noda, npj Comput Mater, 6, 5 (2020) DOI:10.1038/s41524-019-0269-x Acknowledgements: KAKENHI (19K15513), Post-K(hp180196, hp190193), K computer (hp180196, hp190193), RCCS
2019
L-cysteine modified acacia gum as a multifunctional binder for lithium-sulfur batteries Q. Qi, Y. Deng, S. Gu, M. Gao, J. Hasegawa, G. Zhou, X. Lv, W. Lv, Q-H. Yang, ACS Appl. Mater. Interfaces, 11, 47956-47962 (2019) DOI:10.1021/acsami.9b17458
Electrostatic Stabilization of Single-Atom Catalysts Using Ionic Liquids S. Ding, Y. Guo, M-J. Hulsey, B. Zhang, H. Asakura, L. Liu, Y. Han, M. Gao, J. Hasegawa, B. Qiao, T. Zhang, N. Yan, Chem, 5, 3207-3219 (2019) DOI:10.1016/j.chempr.2019.10.007
Methyl‐Selective α‐Oxygenation of Tertiary Amines to Formamides by Employing Copper/Moderately Hindered Nitroxyl Radical (DMN‐AZADO or 1‐Me‐AZADO) S. Nakai, T. Yatabe, K. Suzuki, Y. Sasano, Y. Iwabuchi, J. Hasegawa, N. Mizuno, K. Yamaguchi, Angew. Chem. Int. Ed., 58, 16651-16659 (2019) DOI:10.1002/anie.201909005
Ni-Catalyzed Cycloisomerization between 3-Phenoxy Acrylic Acid Derivatives and Alkynes via Intramolecular Cleavage and Formation of the C–O Bond To Give 2,3-Disubstituted Benzofurans S. Ohno, J. Qiu, R. Miyazaki, H. Aoyama, K. Murai, J. Hasegawa, M. Arisawa, Org. Lett., 21, 8400-8403 (2019) DOI:10.1021/acs.orglett.9b03170
Theoretical Study on the C-H Activation of Methane by Liquid-Metal Indium: Catalytic Activity of Small Indium Clusters[Selected as Supplementary Cover] Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, M. Ratanasak, A. Nakayama, J. Hasegawa, J. Phys. Chem. A, 123, 8907-8912 (2019) DOI:10.1021/acs.jpca.9b06374
Selective Synthesis of Primary Anilines from NH3 and Cyclohexanones by Utilizing Preferential Adsorption of Styrene on the Pd Nanoparticle Surface Y. Koizumi, X. Jin, T. Yatabe, R. Miyazaki, J. Hasegawa, K. Nozaki, N. Mizuno, K. Yamaguchi, Angew. Chem. Int. Ed., 58, 10893-10897 (2019) DOI:10.1002/anie.201903841
Spin-symmetry adaptation to the Monte Carlo correction configuration interaction wave functions Y. Ohtsuka, J. Chem. Phys., 151, 034115 (2019) DOI:10.1063/1.5108897
Theoretical Study on the Rhodium-Catalyzed Hydrosilylation of C=C and C=O Double Bonds with Tertiary Silane L. Zhao, N. Nakatani, Y. Sunada, H. Nagashima, J. Hasegawa, J. Org. Chem., 84, 8552-8561 (2019) DOI:10.1021/acs.joc.9b00959
Experimental and theoretical study of multinuclear Indium-oxo clusters in CHA zeolite for CH4 activation at room temperature Z. Maeno, S. Yasumura, C. Liu, T. Toyao, K. Kon, A. Nakayama, J. Hasegawa, and K. Shimizu, Phys. Chem. Chem. Phys., 21, 13415-13427 (2019) DOI:10.1039/C9CP01873E
Adsorption Mediated Tandem Acid Catalyzed Cellulose Hydrolysis by Ortho-substituted Benzoic Acids D. P. De Chavez, M. Gao, H. Kobayashi, A. Fukuoka, J. Hasegawa, Mol. Catal., 475, 110459 (2019) DOI:10.1016/j.mcat.2019.110459
SO2-tolerant Selective Catalytic Reduction of NOx over Meso-TiO2@Fe2O3@Al2O3 Metal-based Monolith Catalysts L. Han, M. Gao, J. Hasegawa, S. Li, Y. Shen, H. Li, L. Shi, and D. Zhang, Environ. Sci. Technol., 53, 6462-6473 (2019) DOI:10.1021/acs.est.9b00435
Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study X. Li, M. Gao, N. Hiroyoshi, C. B. Tabelin, T. Taketsugu, and M. Ito, Minerals Engineering, 138, 226-237 (2019) DOI:10.1016/j.mineng.2019.05.005
DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C═C Activation via the Ethylene Dioxide Intermediate R. Miyazaki, N. Nakatani, S. V. Levchenko, T. Yokoya, K. Nakajima, K. Hara, A. Fukuoka, and J. Hasegawa, J. Phys. Chem. C, 123, 12706-12715 (2019) DOI:10.1021/acs.jpcc.9b00158
Fe2O3-CeO2@Al2O3Nanoarrays on Al-Mesh as SO2-Tolerant Monolith Catalysts for NOx Reduction by NH3 L. Han, M. Gao, C. Feng, L. Shi, and D. Zhang, Environ. Sci. Technol., 53, 5946-5956 (2019) DOI:10.1021/acs.est.9b01217
CO2 Adsorption on Ti3O6–: A Novel Carbonate Binding Motif S. Debnath, X. Song, M. Fagiani, M. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, D. Neumark, and K. Asmis, J. Phys. Chem. C, 123, 8439-8446 (2019) DOI:10.1021/acs.jpcc.8b10724
Direct synthesis of alternating polycarbonates from CO2 and diol 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, 6304-6315 (2019) DOI:10.1021/acssuschemeng.8b06870
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) DOI:10.1149/2.0551903jes
A Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13 T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, and T. Taketsugu, J. Phys. Chem. A, 123, 210-217 (2019) DOI:10.1021/acs.jpca.8b08868
Constraint structure optimization to a specific minimum using ionization energy I. Harada, A. Nakayama, J. Hasegawa, J. Comput. Chem., 40, 507-514 (2019) DOI:10.1002/jcc.25738
2018
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) DOI:10.1021/acsami.8b09451
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, J. Hasegawa, J. Chem. Theory Comput., 14, 3643-3655 (2018) DOI:10.1021/acs.jctc.7b01089
CuCl/TMEDA/nor-AZADO-catalyzed aerobic oxidative acylation of amides with alcohols to produce imides K. Kataoka, K. Wachi, X. Jin, K. Suzuki, Y. Sasano, Y. Iwabuchi, J. Hasegawa, N. Mizuno and K. Yamaguchi Chem. Sci., 9, 4756-4768 (2018) DOI:10.1039/C8SC01410H
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) DOI:10.1021/acs.jpcc.8b00489
Adsorption Energies of Carbon, Nitrogen, and Oxygen Atoms on the Low-temperature Amorphous Water Ice: A Systematic Estimation from Quantum Chemistry Calculations T. Shimonishi, N. Nakatani, K. Furuya, and T. Hama, Astrophys. J., 855, 27 (2018) DOI:10.3847/1538-4357/aaaa6a
Quaternary Alkyl Ammonium Salt-Catalyzed Transformation of Glycidol to Glycidyl Esters by Transesterification of Methyl Esters S. Tanaka, T. Nakashima, T. Maeda, M. Ratanasak, J. Hasegawa, Y. Kon, M. Tamura, and K. Sato ACS Catal., 8, 1097–1103 (2018) DOI:10.1021/acscatal.7b03303
2017
Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species K. Oohora, H. Meichin, L. Zhao, M. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi J. Am. Chem. Soc., 139, 17265–17268 (2017) DOI:10.1021/jacs.7b10154
Recyclable and Efficient Polyurethane-Ir Catalysts for Direct Borylation of Aromatic Compounds A. Kimura, H. Hayama, J. Hasegawa, H. Nageh, Y. Wang, N. Naga, M. Nishida, and T. Nakano Polym. Chem., 8, 7406-7415 (2017) DOI:10.1039/C7PY01509G
Formation of a New Strong Basic Nitrogen Anion by Metal Oxide Modification M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige J. Am. Chem. Soc., 139, 11857–11867 (2017) DOI:10.1021/jacs.7b05227
Photo-induced ß-Elimination of 9-Fluorenylmethanol Leading to Dibenzofulvene H. Nageh, L. Zhao, A. Nakayama, J. Hasegawa, Y. Wang, and T. Nakano Chem. Commun., 53, 8431-8434 (2017) DOI:10.1039/C7CC03297H
Selected configuration interaction method using sampled first-order corrections to wave functions Y. Ohtsuka and J. Hasegawa J. Chem. Phys., 147, 034102 (2017) DOI:10.1063/1.4993214
Selective Dehydration of Mannitol to Isomannide over H-Beta Zeolite H.Yokoyama, H. Kobayashi, J. Hasegawa, and A. Fukuoka ACS Catal., 7, 4828-4834 (2017) DOI:10.1021/acscatal.7b01295
Hidden radical reactivity of the [FeO]2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro) oxide species V. Kovalskii, A. Shubin, Y. Chen, D. Ovchinnikov, S. Ruzankin, J. Hasegawa, I. Zilberberg, and V. N. Parmon Chem. Phys. Lett., 679, 193-199 (2017) DOI:10.1016/j.cplett.2017.05.002
A Coordination Strategy to Realize a Sextuply Bonded Complex[Selected as Back Cover] Y. Chen, J. Hasegawa, K. Yamaguchi, and S. Sakaki Phys. Chem. Chem. Phys., 19, 14947-14954 (2017) DOI:10.1039/C7CP00871F
Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations N. Nakatani and S. Guo J. Chem. Phys., 146, 094102 (2017) DOI:10.1063/1.4976644
Thermally activated delayed fluorescence OLEDs with fully solution processed organic layers exhibiting nearly 10% external quantum efficiency K. Albrecht, K. Matsuoka, D. Yokoyama, Y. Sakai, A. Nakayama, K. Fujita, and K. Yamamoto Chem. Commun., 53, 2439-2442 (2017) DOI:10.1039/C6CC09275F
2016
Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study K. Yanai, K. Ishimura, A. Nakayama, M. W. Schmidt, M. S. Gordon, and J. Hasegawa J. Phys. Chem. A, 120, 10273-10280 (2016) DOI:10.1021/acs.jpca.6b10552
Gold nanoparticles on OMS-2 for heterogeneously catalyzed aerobic oxidative α, β-dehydrogenation of b-heteroatom-substituted ketones D. Yoshii, X. Jin, T. Yatabe, J. Hasegawa, K. Yamaguchi, and N. Mizuno Chem. Commun., 52, 14314-14317 (2016) DOI:10.1039/c6cc07846j
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms G. K. -L. Chan, A. Keselman, N. Nakatani, Z. Li, and S. R. White J. Chem. Phys. 145, 014102 (2016) DOI:10.1063/1.4955108
Spin-Blocking Effect in CO and H2
Binding Reactions to Molybdenocene and Tungstenocene: A Theoretical Study on the Reaction Mechanism via the Minimum Energy Intersystem Crossing Point
K. Watanabe, N. Nakatani, A. Nakayama, M. Higashi, and J. Hasegawa Inorg. Chem. 55, 8082-8090 (2016) DOI:10.1021/acs.inorgchem.6b01187
A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa Phys. Chem. Chem. Phys.18, 18137-18144 (2016) DOI:10.1039/C6CP02329K
Highly Active and Robust Metalloporphyrin Catalysts for the Synthesis of Cyclic Carbonates from a Broad Range of Epoxides and Carbon Dioxide C. Maeda, J. Shimonishi, R. Miyazaki, J. Hasegawa, and T. Ema Chem. Eur. J. 22, 6556-6563 (2016) DOI:10.1002/chem.201600164
Facile Synthesis of 1,4-Bis(diaryl)-1,3-butadiynes Bearing Two Amino Moieties by Electrochemical Reaction-Site Switching, and Their Solvatochromic Fluorescence N. Kamimoto, N. Nakamura, A. Tsutsumi, H. Mandai, K. Mitsudo, A. Wakamiya, Y. Murata, J. Hasegawa, and S. Suga Asian J. Org. Chem. 5, 373-379 (2016) DOI:10.1002/ajoc.201500502
2015
Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study S. Arulmozhiraja, M. L. Coote, and J. Hasegawa J. Chem. Phys.143, 204304 (2015) DOI:10.1063/1.4935578
Platinum-catalyzed reduction of amides with hydrosilanes bearing dual Si–H groups: a theoretical study of the reaction mechanism N. Nakatani, J. Hasegawa, Y. Sunada, and H. Nagashima Dalton Trans.44, 19344-19356 (2015) DOI:10.1039/C5DT02767E
Total synthesis of palau’amine K. Namba, K. Takeuchi, Y. Kaihara, M. Oda, A. Nakayama, A. Nakayama, M. Yoshida, and K. Tanino Nat. Commun.6, 8731 (2015) DOI:10.1038/ncomms9731
Synergy of Vicinal Oxygenated Groups of Catalysts for Hydrolysis of Cellulosic Molecules H. Kobayashi, M. Yabushita, J. Hasegawa, and A. Fukuoka J. Phys. Chem. C 119, 20993-20999 (2015) DOI:10.1021/acs.jpcc.5b06476
Energy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides S. Arulmozhiraja, N. Nakatani, A. Nakayama, and J. Hasegawa Phys. Chem. Chem. Phys.17, 23468-23480 (2015) DOI:10.1039/C5CP03089G
Computational Investigation into Photoswitching Efficiency of Diarylethene Derivatives: An Insight Based on the Decay Constant of Electron Tunneling S. Nishizawa, J. Hasegawa, and K. Matsuda J. Phys. Chem. C 119, 20169-20178 (2015) DOI:10.1021/acs.jpcc.5b06738
meso -Dibenzoporphycene has a Large Bathochromic Shift and a Porphycene Framework with an Unusual cis Tautomeric Form K. Oohora, A. Ogawa, T. Fukuda, A. Onoda, J. Hasegawa, and T. Hayashi Angew. Chem. Int. Ed. 54, 6227-6230 (2015) DOI:10.1002/anie.201501496
Quaternary ammonium hydroxide as a metal-free and halogen-free catalyst for the synthesis of cyclic carbonates from epoxides and carbon dioxide T. Ema, K. Fukuhara, T. Sakai, M. Ohbo, F.-Q. Bai, and J. Hasegawa Catal. Sci. Technol.5, 2314-2321 (2015) DOI:10.1039/C5CY00020C
Theoretical Investigation on the Decaying Behavior of Exchange Interaction in Quinoid and Aromatic Molecular Wires S. Nishizawa, J. Hasegawa, and K. Matsuda J. Phys. Chem. C 119, 5117-5121 (2015) DOI:10.1021/jp511608w
Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation F. Buchner, A. Nakayama, S. Yamazaki, H.-H. Ritze, and A. Lübcke J. Am. Chem. Soc. 137, 2931-2938 (2015) DOI:10.1021/ja511108u
Synthesis of yellow and red fluorescent 1,3a,6a-triazapentalenes and the theoretical investigation of their optical properties K. Namba, A. Osawa, A. Nakayama, A. Mera, F. Tano, Y. Chuman, E. Sakuda, T. Taketsugu, K. Sakaguchi, N. Kitamura, and K. Tanino Chem. Sci. 6, 1083-1093 (2015) DOI:10.1039/C4SC02780A
Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation K. Niimi, T. Taketsugu, and A. Nakayama Phys. Chem. Chem. Phys.17, 7872-7880 (2015) DOI:10.1039/C5CP00568J
HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation C. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev J. Chem. Phys.142, 054305 (2015) DOI:10.1063/1.4906875
Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach J. Hasegawa, K. Yanai, and K. Ishimura ChemPhysChem 16, 305-311 (2015) DOI:10.1002/cphc.201402635
The ab-initio density matrix renormalization group in practice R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, and G. K.-L. Chan J. Chem. Phys. 142, 034102 (2015) DOI: 10.1063/1.4905329
2014
Versatile and Sustainable Synthesis of Cyclic Imides from Dicarboxylic Acids and Amines by Nb2O5 as a Base-Tolerant Heterogeneous Lewis Acid Catalyst M. A. Ali, S. M. A. H. Siddiki, K. Kon, J. Hasegawa, and K. Shimizu Chem. Eur. J. 20, 14256-14260 (2014) DOI:10.1002/chem.201404538
LiHe spectra from brown dwarfs to helium clusters N. F. Allard, A. Nakayama, F. Stienkemeier, J. F. Kielkopf, G. Guillon, and A. Viel Adv. Space Res. 54, 1290-1296 (2014) DOI: 10.1016/j.asr.2013.08.032
Bifunctional Porphyrin Catalysts for the Synthesis of Cyclic Carbonates from Epoxides and CO2: Structural Optimization and Mechanistic Study T. Ema, Y. Miyazaki, J. Shimonishi, C. Maeda, and J. Hasegawa J. Am. Chem. Soc.136, 15270-15279 (2014) DOI:10.1021/ja507665a
Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives A. Nakayama, S. Yamazaki, and T. Taketsugu J. Phys. Chem. A 118, 9429-9437 (2014) DOI:10.1021/jp506740r
Excited States of a Significantly Ruffled Porphyrin: Computational Study on Structure-Induced Rapid Decay Mechanism via Intersystem Crossing F.-Q. Bai, N. Nakatani, A. Nakayama, and J. Hasegawa J. Phys. Chem. A 118, 4184-4194 (2014) DOI:10.1021/jp502349h
Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu Top. Catal. 57, 1032-1041 (2014) DOI:10.1007/s11244-014-0267-7
Boron Nitride Nanosheet on Gold as an Electrocatalyst for Oxygen Reduction Reaction: Theoretical Suggestion and Experimental Proof K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu J. Am. Chem. Soc. 136, 6542-6545 (2014) DOI:10.1021/ja500393g
Entropically Favored Adsorption of Cellulosic Molecules onto Carbon Materials through Hydrophobic Functionalities M. Yabushita, H. Kobayashi, J. Hasegawa, K. Hara, and A. Fukuoka ChemSusChem 7, 1443-1450 (2014) DOI:10.1002/cssc.201301296
Theoretical Investigation of the Dependence of Exchange Interaction on Dihedral Angle between Two Aromatic Rings in a Wire Unit S. Nishizawa, J. Hasegawa, and K. Matsuda Chem. Lett. 43, 530-532 (2014) DOI:10.1246/cl.131115
Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer T. Hirose, Y. Inoue, J. Hasegawa, K. Higashiguchi, and K. Matsuda J. Phys. Chem. A 118, 1084-1093 (2014) DOI:10.1021/jp4122694
Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states N. Nakatani, S. Wouters, D. Van Neck, and G. K.-L. Chan J. Chem. Phys. 140, 024108 (2014) DOI:10.1063/1.4860375
Vibrational Shifts of HXeCl in Matrix Environments K. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu J. Phys. Chem. A 118, 380-387 (2014) DOI:10.1021/jp411298p
2013
Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM∕MM molecular dynamics simulations A. Nakayama, G. Arai, S. Yamazaki, and T. Taketsugu J. Chem. Phys. 139, 214304 (2013) DOI:10.1063/1.4833563
Theoretical investigation of the β value of the π-conjugated molecular wires by evaluating exchange interaction between organic radicals S. Nishizawa, J. Hasegawa, and K. Matsuda J. Phys. Chem. C 117, 26280-26286 (2013) DOI:10.1021/jp407452p
Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu J. Phys. Chem. C 117, 21359-21370 (2013) DOI:10.1021/jp406751n
Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods S. Wouters, N. Nakatani, D. Van Neck, and G. K.-L. Chan Phys. Rev. B 88, 075122 (2013) DOI:10.1103/PhysRevB.88.075122
Nonprecious-Metal-Assisted Photochemical Hydrogen Production from ortho -Phenylenediamine T. Matsumoto, H.-C. Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato J. Am. Chem. Soc. 135, 8646-8654 (2013) DOI:10.1021/ja4025116
Fragment-based configuration interaction wave function to calculate environmental effect on excited states in proteins and solutions J. Hasegawa Chem. Phys. Lett. 571, 77-81 (2013) DOI:10.1016/j.cplett.2013.03.082
Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations A. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu Phys. Chem. Chem. Phys.15, 12322 (2013) DOI:10.1039/c3cp51617b
Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm N. Nakatani and G. K.-L. Chan J. Chem. Phys.138, 134113 (2013) DOI:10.1063/1.4798639
Absorption spectra of Na atoms in dense He N. F. Allard, A. Nakayama, F. Spiegelman, J. F. Kielkopf, and F. Stienkemeier Eur. Phys. J. D 67, 1-8 (2013) DOI:10.1140/epjd/e2013-30523-x
A multireference perturbation study of the NN stretching frequency of trans-azobenzene in npi* excitation and an implication for the photoisomerization mechanism Y. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu J. Chem. Phys.138, 064305 (2013) DOI:10.1063/1.4790611
Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu Phys. Chem. Chem. Phys. 15, 2809 (2013) DOI:10.1039/c2cp42907a
Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers T. Kawatsu and J. Hasegawa Int. J. Quantum Chem. 113, 563-568 (2013) DOI:10.1002/qua.24027
Theoretical investigation of the β value of the phenylene and phenylene ethynylene units by evaluating exchange interaction between organic radicals S. Nishizawa, J. Hasegawa, and K. Matsuda Chem. Phys. Lett. 555, 187-190 (2013) DOI:10.1016/j.cplett.2012.10.092
Review Articles
First-Principles Calculation of Photoexcited Electron Dynamics of Nanostructures Kenji Iida*, Masashi Noda Progress in Nanophotonics 7, 147, 1-35 (2022). Takashi Yatsui (Ed.) DOI:
doi.org/10.1007/978-3-031-16518-4
「ナノ物質からなる不均一系の外場応答機構」 飯田健二, Frontier, Journal of the Japan Society of Theoretical Chemistry, 3, 59-65 (2021)
Selective Catalytic Reduction of NOx with NH3 by Using Novel Catalysts: State of the Art and Future Prospects L. Han, S. Cai, M. Gao, J. Hasegawa, P. Wang, J. Zhang, L. Shi, D. Zhang, Chem. Rev., 119, 10916-10976 (2019) DOI:10.1021/acs.chemrev.9b00202
Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States N. Nakatani, A. Nakayama, and J. Hasegawa, in “Frontiers of Quantum Chemistry” [URL], Wójcik, M.J., Nakatsuji, H., Kirtman, B., Ozaki, Y. (Eds.) 289-314, Springer, Singerpore (2018)
Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide J. Hasegawa, R. Miyazaki, C. Maeda, and T. Ema Chem. Rec.16, 2260-2267 (2016) DOI:10.1002/tcr.201600053
