Original Articles

Original Articles

2019 2018 2017 2016 2015 2014 2013


2019

  • 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
    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

コメントは受け付けていません。