Nakano Lab. Publications
Research Group of Quantum Chemical Engineering
(NAKANO LABORATORY)
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Devision of Chemical Engineering, Department of Materials Engineering Science
Graduate School of Engineering Science, Osaka University
Publications
Original Papers
2009
  1. Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, and Masayoshi Nakano: Quantum Master Equation Approach to Exciton Recurrence Motion in Ring-Shaped Aggregate Complexes Induced by Linear- and Circular-Polarized Laser Fields, J. Phys. Chem. C 113, 3332-3338 (2009).

  2. Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi: Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO - CI Based Quantum Master Equation Approach, J. Phys. Chem. A, 113, 5455-5462 (2009).

  3. Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Hiroshi Nagai, Kyohei Yoneda, Sean Bonness, and Hideaki Takahashi: Theoretical study on open-chell nonlinear opitcal molecular systems and a devlopment of a novel computational scheme of exciton dynamics, Int. J. Nanoscience, in press.
2008
  1. Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek: Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect, Chem. Phys. Lett. 451, 111-115 (2008).

  2. Ryohei Kishi, Shin-ya Umezaki, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi: Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones, Chem. Phys. Lett. 454, 91-96 (2008).

  3. Masayoshi Nakano, Akihito Takebe; Ryohei Kishi; Hitoshi Fukui; Takuya Minami; Kazuki Kubota; Hideaki Takahashi; Takashi Kubo; Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek: Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer, Chem. Phys. Lett. 454, 97-104 (2008).

  4. Hideaki Takahashi, Hajime Ohno, Toshihiko Yamauchi, Ryohei Kishi, Shin-ichi Furukawa, Masayoshi Nakano, and Nobuyuki Matubayasi: Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation, J. Chem. Phys. 128, 064507-1-12 (2008).

  5. Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano and Nobuyuki Matubayasi: Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method, Chem. Phys. Lett. 456, 176-180 (2008).

  6. Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hideaki Takahashi, Masayoshi Nakano: Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study, J. Chem. Phys. 128, 244306-1-8 (2008).

  7. Masayoshi Nakano, Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi: A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach, Chem. Phys. Lett. 460, 370-374 (2008).

  8. Hitoshi Fukui, Ryohei Kishi, Takuya Minami, Hiroshi Nagai, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Masayoshi Nakano: Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands, J. Phys. Chem. A 112, 8423-8429 (2008).

  9. Takuya Minami, Masayoshi Nakano, Hitoshi Fukui, Hiroshi Nagai, Ryohei Kishi, Hideaki Takahashi: Exciton dynamics of molecular aggregate systems composed of triangular lattice units: structural dependence of exciton migration and recurrence, J. Phys. Chem. C 112, 16675-16681 (2008).

  10. Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano, and Nobuyuki Matubayasi: Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: A novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation, J. Chem. Phys. 129, 205103-1-14 (2008).

  11. Hideaki Takahahi, A Quantum Chemical Approach to Biological Reaction with a Theory of Solutions, Frontiers in Bioscience, 14, 1745-1760 (2008).

  12. Masayoshi Nakano, Hiroshi Nagai, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek: Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states, Chem. Phys. Lett. 467, 120-125 (2008).
2007
  1. K. Kamada, K. Ohta, T. Kubo, A. Shimizu, Y. Morita, K. Nakasuji, R. Kishi, S. Ohta, S.-i. Furukawa, H. Takahashi, and M. Nakano, Strong two-photon absorption of singlet diradical hydrocarbons, Angew. Chem. Int. Ed., 46, 19, 3544-3546 (2007).

  2. Takumi Hori, Hideaki Takahashi, Shin-ichi Furukawa, Masayoshi Nakano, and Weitao Yang, Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation, J. Phys. Chem. B, 111, 581-588 (2007).

  3. Hideaki Takahashi, Kohsuke Tanabe, Masataka Aketa, Ryohei Kishi, Shin-ichi Furukawa, and Masayoshi Nakano, Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: Free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water, J. Chem. Phys. 126, 084508-1-10 (2007).

  4. S. Ohta, M. Nakano, T. Kubo, K. Kamada, K. Ohta, R. Kishi, N. Nakagawa, B. Champagne, E. Botek, A. Takebe, S. Umezaki, M. Nate, H. Takahashi, S. Furukawa, Y. Morita, K. Nakasuji, K. Yamaguchi, Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences, J. Phys. Chem. A 111, 3633-3641 (2007).

  5. M. Nakano, S. Ohta, K. Tokushima, R. Kishi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi, First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems, Chem. Phys. Lett. 443, 95-101 (2007).

  6. Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, and Benoît Champagne, Relationship between Third-Order Nonlinear Optical Properties and Magnetic Interactions in Open-Shell Systems: A New Paradigm for Nonlinear Optics, Phys. Rev. Lett. 99, 033001 (2007).

  7. Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Suguru Ohta, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi, Second Hyperpolarizabilities of Singlet Polycyclic Diphenalenyl Radicals: Effects of the Nature of the Central Heterocyclic Ring and Substitution to Diphenalenyl Rings, J. Phys. Chem. A, 111, 9102-9110 (2007).

  8. R. Kishi, M. Nakano, S. Ohta, A. Takebe, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek, B. Champagne, Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems, J. Chem. Theory Comput. 3, 1699-1707 (2007).

  9. Molecular orientation effects on two-photon absorption spectra of dimer systems, Suguru Ohta, Masayoshi Nakano, Masahito Nate, Ryohei Kishi, Hideaki Takahashi, Chem. Phys. Lett. 448, issues 1-3, 99-105 (2007).

  10. Naoki Aoyoma, Tsukasa Yoshihara, Shin-ichi Furukawa, Tomoshige Nitta, Hideaki Takahashi, Masayoshi Nakano, Molecular simulation study on adsorption of methanol/water mixtures in mesoporous silicas modified pore surface silylation, Fluid Phase Equilibria, 257, 212 (2007).

  11. Ken-ichiro Yonemori, Atsushi Takitani, Shin-ichi Furukawa, Tomoshige Nitta, Hideaki Takahashi, Masayoshi Nakano, Non-equilibrium molecular dynamics simulation study on permeation phenomena of LJ particles in slit-shaped membranes with periodic belt-like heterogeneous surfaces, Fluid Phase Equilibria, 257, 190 (2007).

  12. Kubo, T.; Shimizu, A.; Uruichi, M.; Yakushi, K.; Nakano, M.; Shiomi, D.; Sato, K.; Takui, T.; Morita, Y.; Nakasuji, K., Singlet Biradical Character of Phenalenyl-based Kekulé Hydrocarbon with Naphthoquinoid Structure, Org. Lett., 9, 81-84 (2007).

  13. Ryohei Kishi, Shin-ya Umezaki, Akihito Takebe, Masahito Nate, Hideaki Takahashi and Masayoshi Nakano, Static polarizabilities (α) and second hyperpolarizabilities (γ) of one-dimensional hydrogen-bonded formamides, Computing Letters, 3, 251-256, (2007).

  14. Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek, Second hyperpolarizability of zethrenes, Computing Letters, 3, 333-338 (2007).

  15. Hideaki Takahashi, Masahiro Kitaura, Ryohei Kishi, Suguru Ohta, Rika Okaji, Shin-ichi Furukawa and Masayoshi Nakano, Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical/Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model, Computing Letters, 3, 441-448 (2007).
2006
  1. Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Suguru Ohta, Nozomi Nakagawa, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units, Chem. Phys. Lett. 418, 142-147 (2006).

  2. K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, S. Yamada, D. Yamaki, Y. Kitagawa, R. Takeda, H. Nitta, N-band Hubbard models. III. Boson-fermion and interaction-boson models for high-Tc superconductivity, Int. J. Quant. Chem. 106, 1052-1075 (2006).

  3. Suguru Ohta, Masayoshi Nakano, Ryohei Kishi, Hideaki Takahashi, Shin-ichi Furukawa, Monte Carlo wavefunction approach to the exciton dynamics of molecular aggregates with exciton-phonon coupling, Chem. Phys. Lett., 419, 70-74 (2006).

  4. Takumi Hori, Hideaki Takahashi, Masayoshi Nakano, Tomoshige Nitta and Weitao Yang, A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution, Chem. Phys. Lett. 419, 240-244 (2006).

  5. Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi and Shin-ichi Furukawa, Intermolecular interaction effects on second hyperpolarizabilities of clusters including charged species, Journal of Computational Methods in Sciences and Engineering (JCMSE), 6, 211-222 (2006).

  6. Hiroya Nitta, Mitsuo Shoji, Masahiro Takahata, Masayoshi Nakano, Daisuke Yamaki, Kizashi Yamaguchi, Quantum Dynamics of Exciton Recurrence Motion in Dendritic Molecular Aggregates, Journal of Photochemistry and Photobiology A: Chemistry, 178, Issues 2-3, 264-270 (2006).

  7. Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Shin-ya Umezaki, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi, Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge, Chem. Phys. Lett. 420, 432-437 (2006)

  8. Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi and Shin-ichi Furukawa, Kenji Kamada and Koji Ohta, Benoît Champagne, Edith Botek, Satoru Yamada and Kizashi Yamaguchi, Second Hyperpolarizabilities (γ) of Bisimidazole and Bistriazole Benzenes: Diradical Character, Charged State and Spin State Dependences, J. Phys. Chem. A 110, 4238-4243 (2006).

  9. M. Nakano, S. Ohta, R. Kishi, H. Takahashi, and S. Furukawa, Monte Carlo wavefunction approach to the dissipative quantum-phase dynamics of two-component Bose-Einstein condensates, Eur. Phys. J. D, 38, 523-532 (2006).

  10. Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Takashi Kubo, Yasushi Morita, Kazuhiro Nakasuji, and Kizashi Yamaguchi, Kenji Kamada, and Koji Ohta, Benoît Champagne, and Edith Botek, Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character, J. Chem. Phys. 125, 074113-1-9 (2006).

  11. Masayoshi Nakano, Nozomi Nakagawa, Suguru Ohta, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi, Second hyperpolarizabilities of polycyclic diphenalenyl radicals: effects of para/ortho-quinoid structures and central ring modification, Chem. Phys. Lett., 429, 174-179 (2006).

  12. M. Nakano, A. Takebe, R. Kishi, S. Ohta, M. Nate, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi, S. Furukawa, Y. Morita and K. Nakasuji, Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of g, Chem. Phys. Lett. 432 (2006) 473-479.

  13. Masayoshi Nakano, Suguru Ohta, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Shin-Ichi Furukawa, Hiroya Nitta and Kizashi Yamaguchi, Exciton recurrence motion in aggregate systems in the presence of quantized optical fields, J. Chem. Phys. 125, 234707-1-14 (2006).

  14. S. Yamada, M. Nakano, R. Kishi, T. Nitta and K. Yamaguchi, Theoretical study on the second hyperpolarizabilities of tetrathiofulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio and the density functional theory methods, Synthetic Metals 156, 375-378 (2006).
2005
  1. Masayoshi Nakano, Ryohei Kishi, Masahiro Takahata, Tomoshige Nitta, Kizashi Yamaguchi, Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: core monomer effects and possibility of energy transport control, J. Luminescence, Vol 111, 4 pp 359-366 (2005).

  2. Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Kizashi Yamaguchi, Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical CharacterAJDPhys. Chem. A, 109, 5, 885 - 891 (2005).

  3. M. Nakano, R. Kishi, T. Nitta, B. Champagne, E. Botek and K, Yamaguchi, Hyperpolarizability Density Analysis of the Enhancement of Second Hyperpolarizability of π-Conjugated Oligomers by Intermolecular Interaction, Int. J. Quantum Chem. 102, 702-710 (2005).

  4. Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Satoru Yamada and Kizashi Yamaguchi, Theoretical study on open-shell nonlinear optical systems, Mater. Res. Soc. Symp. Proc. 846, DD1.4.13- 24 (2005).

  5. Benoît Champagne, Edith Botek, Masayoshi Nakano, Tomoshige Nitta, and Kizashi Yamaguchi, Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems, J. Chem. Phys. 122, 114315- 1 - 12 (2005).

  6. Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta and Kizashi Yamaguchi, Quantum Master Equation Approach to the Second Hyperpolarizability of Nanostar Dendritic Systems, J. Phys. Chem. B, 109, 7631-7636 (2005).

  7. Benoît Champagne, Edith Botek, Olivier Quinet, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi, Polarizability and Second Hyperpolarizability of Open-Shell p-conjugated Compounds from Spin Projection Method Calculations, Chem. Phys. Lett. 407, 372-378 (2005).

  8. M. Takahata, M. Shoji, H. Nitta, R. Takeda, S. Yamanaka, M. Okumura, M. Nakano, K. Yamaguchi, Quantum Dynamics in High-Spin Molecules, Spin Dendrimers, and Spin Lattices, Int. J. Quant. Chem. 105, 615-627 (2005).

  9. Takashi Kubo, Akihiro Shimizu, Maki Sakamoto, Mikio Uruichi, Kyuya Yakushi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Yasushi Morita, and Kazuhiro Nakasuji, Synthesis, Intermolecular Interaction, and Semiconductive Behavior of a Delocalized Singlet Biradical Hydrocarbon, Angew. Chem. Int. Ed. 44, 6564 -6568 (2005).

  10. Ryohei Kishi, Masayoshi Nakano, Satoru Yamada, Kenji Kamada, Koji Ohta, Tomoshige Nitta, and Kizashi Yamaguchi, Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with π-conjugated bridges, Synthetic Metals, 154, 181-184 (2005).

  11. M. Nakano, B. Champagne, E. Botek, R. Kishi, T. Nitta, K. Yamaguchi, A proposal of spin- and charge-modulated open-shell nonlinear optical systems, Synthetic Metals, 154, 309-312 (2005).

  12. Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Shin-ichi Furukawa,Kizashi Yamaguchi, Quantum-phase dynamics of two-component Bose-Einstein condensates: collapse-revival of macroscopic superposition states, Physica B, 370 110-120 (2005).

  13. Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Kizashi Yamaguchi, Theoretical Study on Second Hyperpolarizabilities of Diradical Systems, Nonlinear Optics, Quantum Optics, 34, 29-32 (2005) Dec .

  14. Ryohei Kishi, Masayoshi Nakano, Nozomi Nakagawa, Tomoshige Nitta, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Kizashi Yamaguchi, Spin State Dependence of Second Hyperpolarizabilities of Diradical Molecules, Nonlinear Optics, Quantum Optics, 34, 33-36 (2005) Dec .

  15. Nozomi Nakagawa, Ryohei Kishi, Masayoshi Nakano, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Kizashi Yamaguchi, A Novel Control Scheme of Second Hyperpolarizabilities for Azulene Derivatives, Nonlinear Optics, Quantum Optics, 34, 37-40 (2005).

  16. Satoru Yamada, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi, Theoretical study on nonlinear optical (NLO) properties of modified DNA Bases, Nonlinear Optics, Quantum Optics, 34, 115-119 (2005).

  17. M. Takahata, M. Shoji, S. Yamanaka, N. Nakano, K. Yamaguchi, Formulation of master equation approach involving spin-phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers, Polyhedron, 24, 2653-2657 (2005).

  18. Shin-ichi FURUKAWA, Toshihiro NISHIUMI, Naoki AOYAMA, Tomoshige NITTA and Masayoshi NAKANO: A Molecular Simulation Study on Adsorption of Acetone/Water in Mesoporous Silicas Modified by Pore Surface Silylation, J. Chem. Eng. Japan, 38(12), 999-1007 (2005).