Original Articles

Original Articles

2021 2020 2019 2018 2017 2016 2015 2014 2013


    1. 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
    2. 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
    3. 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)
      Acknowledgements: KAKENHI 20K05217, Photoexcitonix, RCCS
    4. 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)
      Acknowledgements: KAKENHI 20K05217, 20H02685,IRCCS, Photoexcitonix, RCCS
    5. 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
    6. 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)
    7. 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
    8. Design and Prediction of High Potent ansa-Zirconocene Catalyst for Olefin Polymerizations: Combined DFT Calculations and QSPR Approach
      M. Ratanasak, J. Hasegawa, V. Parasu
      New. J. Chem.,in press (2021)
      Acknowledgements: CU-57-038-AM, IRCCS, Photoexcitenix, RCCS
    9. 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
      R. Miyazaki, X. Jin, D. Yoshii, T. Yatabe, T. Yabe, N. Mizuno, K.
      Yamaguchi, J. Hasegawa,
      Catal. Sci. Technol., In press (2021)
      DOI: 10.1039/D1CY00178G
      Acknowledgements: KAKENHI(15H05805, 20H02685, and 15H05797), Photoexcitonix IRCCS, RCCS
    10. 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)
    11. Catalytic Activity of Gold Clusters Supported on h-BN/Au(111) Surface for Hydrogen Evolution Reaction
      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)
    12. 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)
    13. 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.0c09030
      Acknowledgements: ALCA(JPMJAL1309), KAKENHI(JP20H02685, JP18H01781), IRCCS, RCCS, ACCMS, RIIT, Photoexcitenix
    14. 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


    1. 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
    2. 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
    3. 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)
    4. 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
    5. 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)
    6. 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
    7. 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
    8. 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
    9. 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
    10. 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
    11. 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)
    12. 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
    13. 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
    14. 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)
    15. 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)
    16. 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
    17. Effect of O2 adsorption 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)
    18. 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


    1. 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)
    2. 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)
    3. 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
    4. 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)
    5. 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
    6. 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
    7. 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
    8. 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
    9. 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
    10. 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
    11. 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
    12. 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
    13. 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
    14. Fe2O3-CeO2@Al2O3 Nanoarrays 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
    15. 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
    16. 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
    17. 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
    18. 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
    19. 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


    1. 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
    2. 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
    3. 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
    4. 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
    5. 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
    6. 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


  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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


  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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


  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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


  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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


  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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

Comments are closed.