Original Paper

2020

  1. Kensuke Nakashima, Takeshi Shimizu, Yoshinobu Kamakura, Akira Hinokimoto, Yasutaka Kitagawa, Hirofumi Yoshikawa*, Daisuke Tanaka*
    A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries
    Chem. Sci., 2020, 11, 37-43, DOI: 10.1039/c9sc04175c

  2. Kanako Nakamae, Takayuki Nakajima, Yasuyuki Ura, Yasutaka Kitagawa, and Tomoaki Tanase*
    Facially Dispersed Polyhydride Cu9 and Cu16 Clusters Comprising Apex-Truncated Supertetrahedral and Square-Face-Capped Cuboctahedral Copper Frameworks
    Angew. Chem. Int. Ed., 2020, 132(6), 2282-2287, DOI: 10.1002/ange.201913533

  3. Joshua E. Barker, Justin J. Dressler, Abel Cárdenas Valdivia, Ryohei Kishi, Eric T. Strand, Lev N. Zakharov, Samantha N. MacMillan, Carlos J. Gómez-García, Masayoshi Nakano,* Juan Casado,* Michael M. Haley*
    Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids
    J. Am.Chem. Soc., 2020, 142(3),1548-1555, https://doi.org/10.1021/jacs.9b11898

  4. Kohei Tada, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka
    Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: a Theoretical Study
    Chem. Lett., 2020, 49(2), 137-140, https://doi.org/10.1246/cl.190806

  5. T. Fujii , Y. Kitagawa, K. Ikenaga, H. Tada, I. Era, M. Nakano,
    Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity
    Magnetochemistry, 2020, 6, 10(1-9), DOI:https://doi.org/10.3390/magnetochemistry6010010

  6. Justin J. Dressler,Abel Cárdenas Valdivia,Ryohei Kishi,Gabriel E. Rudebusch,Austin M. Ventura,Brian E. Chastain,Carlos J. Gómez-García,Lev N. Zakharov,Masayoshi Nakano*,Juan Casado*,Michael M. Haley*
    Diindenoanthracene Diradicaloids Enable Rational, Incremental Tuning of Their Singlet-Triplet Energy Gaps
    Chem, 2020, DOI:https://doi.org/10.1016/j.chempr.2020.02.010

  7. T. Nagami, K. Okada, H. Miyamoto, W. Yoshida, T. Tonami, M. Nakano*
    Molecular Design Principle for Efficient Singlet Fission Based on Diradical Characters and Exchange Integrals:Multiple Heteroatom Substitution Effect on Anthracenes
    The Journal of Physical Chemistry C, 2020, in press. https://doi.org/10.1021/acs.jpcc.0c02369

  8. C. Yan, M. Takeshita, J.-y. Nakatsuji, A. Kurosaki, K. Sato, R. Shang, M. Nakamoto, Y. Yamamoto, Y. Adachi, K. Furukawa, R. Kishi, M. Nakano
    Synthesis and properties of hypervalent electronrich pentacoordinate nitrogen compounds
    Chem. Sci., 2020, 11, 5082-5088, DOI: 10.1039/d0sc00002g
     
  9. W. Yoshida, K. Okada, H. Miyamoto, T. Tonami, T. Nagami, M. Nakano*
    Theoretical Study of Non-Markov Effects on Singlet Fission Dynamics of Model Pentacene Dimers Using the Second-Order Time-Convolutionless Quantum Master Equation Method
    The Journal of Physical Chemistry C, 2020, in press.  https://doi.org/10.1021/acs.jpcc.0c01892

  10. Yoji Horii, Marko Damjanović, M.R. Ajayakumar, Keiichi Katoh, Yasutaka Kitagawa, Liviu Chibotaru, Liviu Ungur, Marta Mas-Torrent, Wolfgang Wernsdorfer, Brian K. Breedlove, Markus Enders, Jaume Veciana, Masahiro Yamashita
    Highly oxidized states of phthalocyaninato terbium(III) multiple‐decker complexes showing structural deformations, biradical properties and decreases in magnetic anisotropy
    Chem. Eur. J., in press. https://doi.org/10.1002/chem.202001365

  11. J. Kim, R. Kishi, E. Kayahara, W. Kim, S. Yamago, M. Nakano, D. Kim
    Ultrafast Exciton Self-trapping and Delocalization in Cycloparaphenylenes: The Role of Excited-state Symmetry in Electron-vibrational Coupling
    Angewandte Chemie International Edition, 2020, in press., https://doi.org/10.1002/anie.202006066

  12. R. Kishi, M. Yamane, R. Sugiura, W. Yoshida, Y. Shimizu, M. Nakano*
    Theoretical study on aromatic and open-shell characters of carbon nanobelts composed of indeno[1,2-b]fluorene units: Dependence on the number of units and charge states
    RSC Advances, 2020, 10, 25736-25745, https://doi.org/10.1039/D0RA04787B

  13. H. Miyamoto, M. Nakano*
    Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations
    ChemPhotoChem, 2020 in press, https://doi.org/10.1002/cptc.202000089

     

2019

  1. M. Nakano,* T. Nagami, T. Tonami, K. Okada, S. Ito, R. Kishi, Y. Kitagawa, T. Kubo
    Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects
    J. Comput. Chem., 2019, 40, 89-104, DOI:10.1002/jcc.25539

  2. Akihito Konishi*, Yui Okada, Ryohei Kishi, Masayoshi Nakano* and Makoto Yasuda*
    Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[a,f]pentalene: Syntheses and Properties of Benzo[a]naphtho[2,1-f]pentalene and Dinaphtho[2,1-a,f]pentalene
    J. Am. Chem.Soc., 2019, 141, 560-571, DOI: 10.1021/jacs.8b11530
     
  3. Masayoshi Nakano*, Kenji Okada, Takanori Nagami, Takayoshi Tonami, Ryohei Kishi, Yasutaka Kitagawa
    Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates.
    Molecules, 2019, 24, 541. doi:10.3390/molecules24030541
    Abstract: http://www.mdpi.com/1420-3049/24/3/541
    PDF Version: http://www.mdpi.com/1420-3049/24/3/541/pdf

  4. Dennis Rottschäfer, Beate Neumann, Hans-Georg Stammler, Ryohei Kishi, Masayoshi Nakano, Rajendra S. Ghadwal*
    A Phosphorus Analogue of p-Quinodimethane with a Planar P4 Ring: A Metal-Free Diphosphorus Source. 
    Chem. Eur. J., 2019, 25, 3244-3247, DOI: 10.1002/chem.201805932
    https://onlinelibrary.wiley.com/doi/10.1002/chem.201805932

  5. T. Iwamoto*, T. Abe, K. Sugimoto, D. Hashizume, H. Matsui, R. Kishi, M. Nakano, S. Ishida,
    A Tetrasilicon Analogue of Bicyclo[1.1.0]but-1(3)-ene Containing a Si=Si Double Bond with an Inverted Geometry
    Angew. Chem. Int. Ed. 2019, 58, 4371-4375, https://doi.org/10.1002/anie.201900824

  6. S. Takamuku, M. Nakano*
    Theoretical Study on Second Hyperpolarizabilities of Intramolecular Pancake-Bonded Diradicaloids with Helical Scaffolds
    ACS Omega, 2019, 4, 2741–2749, DOI:10.1021/acsomega.8b03619, 
    https://pubs.acs.org/doi/abs/10.1021/acsomega.8b03619

  7. Akira Tanushi, Shun Kimura, Tetsuro Kusamoto,* Moe Tominaga, Yasutaka Kitagawa, Masayoshi Nakano, Hiroshi Nishihara*
    NIR Emission and Acid-Induced Intramolecular Electron Transfer Derived from a SOMO–HOMO Converted Non-Aufbau Electronic Structure. 
    J. Phys. Chem. C, 2019, 123, 4417-4423, DOI: 10.1021/acs.jpcc.8b08574
    https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08574

  8. S. Kawano, S. Kawada, Y. Kitagawa, R. Teramoto, M. Nakano, K. Tanaka*
    Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra- (N-carbazolyl)porphyrin through protonation
    Chem. Commun., 2019, 55, 2992-2995, DOI: 10.1039/c8cc09667h
     
  9. J. Zhang, W. Kosaka, Y. Kitagawa, H. Miyasaka
    Charge-State Variable Magnetic Sponge Behavior with a Key of Host‐Guest Hydrogen Bonding
    Angew. Chem. Int. Ed., 2019, 58(22), 7351-7356, DOI: 10.1002/anie.201902301
     
  10. Kaede Kobayashi, Yukina Harada, Kazuki Ikenaga, Yasutaka Kitagawa, Masayoshi Nakano, Takashi Kajiwara
    Correlation between Slow Magnetic Relaxations and Molecular Structures of Dy(III) Complexes with N5O4 Nona-Coordination
    Magnetochemistry, 2019, 5, 27-1-14.https://doi.org/10.3390/magnetochemistry5020027

  11. Yasutaka Kitagawa, Hayato Tada, Iori Era, Takuya Fujii, Kazuki Ikenaga and Masayoshi Nakano
    Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States—Possibility of Molecular Switch with Open-Shell Molecules
    Molecules, 2019, 24, 1956-1-11, https://doi.org/10.3390/molecules24101956

  12. Kenji Okada, Takayoshi Tonami, Takanori Nagami, Masayoshi Nakano*
    Breakdown of the Perturbative Approach to Molecular Packing Dependence of Singlet Fission Rates in Pentacene Dimer Models: A Systematic Comparison with the Quantum Master Equation Approach
    J. Phys. Chem. C, 2019, 123, 15403-15411, https://doi.org/10.1021/acs.jpcc.9b01713

  13. M. Nakano*
    Quantum master equation approach to singlet fission dynamics in pentacene ring-shaped aggregate models.
    J. Chem. Phys., 2019, 150, 234305-1-18, https://doi.org/10.1063/1.5100116

  14. Yasuhiro Shiraishi, Takahiro Takii, Takumi Hagi, Shinnosuke Mori, Yusuke Kofuji, Yasutaka Kitagawa, Shunsuke Tanaka, Satochi Ichikawa, and Takayuki Hirai
    Resorcinol-Formaldehyde Resins as Metal-Free Semiconductor Photocatalysts for Solar-to-Hydrogen Peroxide Energy Conversion
    Nature Materials(2019), 2019, 18, 985-993, DOI: https://doi.org/10.1038/s41563-019-0398-0

  15. Takayoshi Tonami, Takanori Nagami, Kenji Okada, Wataru Yoshida,Masayoshi Nakano*
    Singlet-Fission-Induced Enhancement of Third-Order Nonlinear
    Optical Properties of Pentacene Dimers
    ACS Omega, 2019, 4, 14, 16181-16190,  https://pubs.acs.org/doi/10.1021/acsomega.9b02378

  16. Kohei Tada, Yasutaka Kitagawa
    DFT Study of the Interaction Between Double-Decker Bis(phthalocyaninato) Yttrium(III) Complex and An (111) Surface
    AMTC letters, 2019, 6, 216-217.
     
  17. Kohei Tada, Shingo Tanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi
    Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials
    App. Phys. Exp., 2019, 12, 11, (Spotlights)  
    DOI : https://doi.org/10.7567/1882-0786/ab4a37

  18. 江良伊織, 北河康隆, 多田隼人, 藤井琢也, 池永和輝, 中野雅由
    [2Fe-2S]フェレドキシン活性中心周囲の環境がイオン化ポテンシャルに与える影響に関する理論研究
    Journal of Computer Chemistry, Japan, 2019, 18(5), 239-240, 
    DOI : https://doi.org/10.2477/jccj.2019-0044



 

2018

  1. Y. Minamida, R. Kishi, K. Fukuda, H. Matsui, S. Takamuku, M. Yamane, T. Tonami, M. Nakano*
    Tunability of Open-Shell Character, Charge Asymmetricity and Third-Order Nonlinear Optical Properties of Covalently-Linked (Hetero)Phenalenyl Dimers
    Chem. Eur. J., 2018, 24, 1913-1921, DOI: 10.1002/chem.201704679
    http://onlinelibrary.wiley.com/doi/10.1002/chem.201704679/abstract

  2. H. Zhanga, R. Nakanishi, K. Katoh, B.K. Breedlove, Y. Kitagawa and M. Yamashita
    Low coordinated mononuclear erbium(III) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors
    Dalton Trans.(Communication), 2018, 47, 302-305, DOI: 10.1039/C7DT04053A
     
  3. N. Akasaka, K. Fujieda, E. Garoni, K. Kamada, H. Matsui, M. Nakano, T. Iwamoto*
    Synthesis and Functionalization of a 1,4-Bis(trimethylsilyl)tetrasila-1,3-diene through the Selective Cleavage of Si(sp2)–Si(sp3) Bonds under Mild Reaction Conditions
    Organometalics, 2018, 37, 172-175, DOI: 10.1021/acs.organomet.7b00864
    http://pubs.acs.org/doi/10.1021/acs.organomet.7b00864

  4. H. Matsui, M. Yamane, T. Tonami, M. Nakano*, M. de Wergifosse, T. Seidler, B. Champagne
    Theoretical study on third-order nonlinear optical property of one-dimensional cyclic thiazyl radical aggregates: intermolecular distance, open-shell nature, and spin state dependences
    J. Phys. Chem. C, 2018, 122, 6779-6785, DOI: 10.1021/acs.jpcc.7b11319
    http://pubs.acs.org/doi/10.1021/acs.jpcc.7b11319

  5. Takuya Yoshida, Kohtaro Takahashi, Yuki Ide, Ryohei Kishi, Jun-ya Fujiyoshi, Sangsu Lee, Yuya Hiraoka, Dongho Kim, Masayoshi Nakano*, Takahisa Ikeue, Hiroko Yamada, Hiroshi Shinokubo*
    Benzonorcorrole Ni(II) Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion
    Angew. Chem. Int. Ed., 2018, 57, 2209-2213, DOI: 10.1002/anie.201712961
    http://onlinelibrary.wiley.com/doi/10.1002/anie.201712961/abstract

  6. S. Ito, T. Nagami, M. Nakano*
    Molecular design for efficient singlet fission
    J. Photochem. Photobiol. C: Photochem. Rev., 2018, 34, 85-120, 
    DOI: 10.1016/j.jphotochemrev.2018.01.002
    https://doi.org/10.1016/j.jphotochemrev.2018.01.002

  7. Hiroshi Matsui, Masaki Yamane, Takayoshi Tonami, Takanori Nagami, Kenichiro Watanabe, Ryohei Kishi, Yasutaka Kitagawa, and Masayoshi Nakano*
    Theoretical study on gigantic effect of external static electric field application on nonlinear optical properties of 1,2,3,5-dithiadiazolyl π-radical dimer
    Mater. Chem. Front., 2018, 2, 785-790, DOI: 10.1039/C7QM00549K
    http://pubs.rsc.org/en/content/articlelanding/2017/qm/c7qm00549k#!divAbstract

  8. T. Morita, M. Damjanović, K. Katoh, Y. Kitagawa, N. Yasuda, Y. Lan, W. Wernsdorfer, B.K. Breedlove, M. Enders, M. Yamashita
    Comparison of the magnetic anisotropy and spin relaxation phenomenon of dinuclear terbium(III) phthalocyaninato single-molecule magnets using the geometric spin arrangement
    J. Am. Chem. Soc., 140, 2995-3007, DOI: 10.1021/jacs.7b12667
    https://pubs.acs.org/doi/10.1021/jacs.7b12667

  9. Yoshiki Natori, Yasutaka Kitagawa, Shogo Aoki, Rena Teramoto, Hayato Tada, Iori Era, Masayoshi Nakano
    Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)3 Complexes
    Molecules, 2018, 23, 577-1-10, doi:10.3390/molecules23030577
    http://www.mdpi.com/1420-3049/23/3/577

  10. H. Matsui, S. Ito, M. Nakano*
    Open-Shell Character Dependences of Second Hyperpolarizability in Two-Dimensional Tetraradicaloids
    J. Phys. Chem. A, 122, 3680-3687, DOI: 10.1021/acs.jpca.7b12456
    https://pubs.acs.org/doi/10.1021/acs.jpca.7b12456

  11. Shota Takamuku, Masayoshi Nakano*
    Diradical Character and Second Hyperpolarizability of Alkali Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands
    Eur. J. Inorg. Chem., 2018, 2018, 2894-2899, https://doi.org/10.1002/ejic.201800267

  12. Keiichi Katoh, Satoshi Yamashita, Nobuhiro Yasuda, Yasutaka Kitagawa, Brian K Breedlove, Yasuhiro Nakazawa, Masahiro Yamashita
    Control of the Spin Dynamics of Single-Molecule Magnets using a Quasi One-Dimensional Arrangement
    Angew. Chem. Int. Ed., 2018, 57, 9262-9267, DOI :https://doi.org/10.1002/anie.201803161

  13. Shabbir Muhammad,* Masayoshi Nakano,* Abdullah G. Al-Sehemi, Ahmad Irfan,  Aijaz Rasool Chaudhry, Takayoshi Tonami, Soichi Ito, Ryohei Kishi and  Yasutaka Kitagawa
    Exploring the Novel Donor-Nanotube Archetype as Efficient Third-Order Nonlinear Optical Material: Asymmetric Open-Shell Carbon Nanotubes
    Nanoscale, 2018, 10, 16499-16507, DOI: 10.1039/C8NR03009J
    http://pubs.rsc.org/en/Content/ArticleLanding/2018/NR/C8NR03009J#!divAbstract

  14. Akira Hinokimoto, Mizuki Tashiro, Yasutaka Kitagawa, Daisuke Tanaka*
    Regioselective Functionalization of 2,3,6,7,10,11-Hexacyano-1,4,5,8,9,12-hexaazatriphenylene with Primary Amines
    Chem. Lett., 2018, 47, 1006-1009, DOI: https://doi.org/10.1246/cl.180360

  15. T. Nagami, J. Fujiyoshi, T. Tonami, K. Watanabe, K. Okada, R. Kishi, M. Nakano*, B. Champagne*, V. Liégeois*
    Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on Magnetically Induced Current
    Chem. Eur. J., 2018, 24, 13457-13466
    https://doi.org/10.1002/chem.201802696
    https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802696

  16. J-y. Fujiyoshi  T. Tonami  M. Yamane  K. Okada  R. Kishi  S. Muhammad A. G. Al-Sehemi  R. Nozawa  H. Shinokubo  M. Nakano*
    Theoretical Study on Open‐Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π‐Stacked Dimers Composed of Weak Open‐Shell Antiaromatic Porphyrins
    ChemPhysChem, 2018, 19, 2863-2871,  https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800745

  17. M. Yamane, R. Kishi, T. Tonami, K. Okada, T. Nagami, Y. Kitagawa, M. Nakano*
    Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings
    Asian Journal of Organic Chemistry, 2018, 7, 2320-2329,  https://doi.org/10.1002/ajoc.201800390

  18. Justin J. Dressler, Mitsuru Teraoka, Guzmán L. Espejo, Ryohei Kishi, Shota Takamuku, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano*, Juan Casado* and Michael M. Haley*
    Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets
    Nature Chemistry, 2018, 10, 1134-1140      https://www.nature.com/articles/s41557-018-0133-5

  19. *K. Katoh, T. Morita, N. Yasuda, W. Wernsdorfer, Y. Kitagawa, B.K. Breedlove, *M. Yamashita
    Tetranuclear Dysprosium(III) Quintuple‐Decker Single‐Molecule Magnet Prepared Using a π-Extended Phthalocyaninato Ligand with Two Coordination Sites
    Chem. Euro. J., 2018, 24, 15522-15528, (Hot paper)DOI : https://doi.org/10.1002/chem.201804100
     
  20. Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Kazunobu Igawa, Katsuhiko Tomooka, Hiroshi Fujii, Kentaro Tanaka
    Site-Selective Supramolecular Complexation Activates Catalytic Ethane-Oxidation of mu-Nitrido-Bridged Iron Porphyrinoid Dimer
    Chem. Eur. J., 2018, 25, 3369-3375, DOI: https://doi.org/10.1002/chem.201805580

  21. D. Rottschäfer, J. Busch, B. Neumann, H. Georg Stammler, M. van Gastel, R. Kishi, M. Nakano, R. S. Ghadwal
    Diradical Character Enhancement by Spacing: N-Heterocyclic Carbene Analogues of Müller's Hydrocarbon
    Chem. Eur. J., 2018, 24, 16537-16542, DOI:10.1002/chem.201804524. 
    https://doi.org/10.1002/chem.201804524

2017

  1. Masayoshi Nakano
    Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission
    The Chemical Record, 17, 27-62 (2017), DOI: 10.1002/tcr.201600094
     
  2. Kotaro Fukuda, Yuta Suzuki, Hiroshi Matsui, Takanori Nagami, Yasutaka Kitagawa, Benoît Champagne, Kenji Kamada, Yohsuke Yamamoto, Masayoshi Nakano*
    Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin’s Hydrocarbon Derivatives
    Chem Phys Chem, 18, 142-148(2017), DOI: 10.1002/cphc.201601226
     
  3. Zi‐Shuo Yao, Shu‐Qi Wu, Yasutaka Kitagawa, Sheng‐Qun Su, You‐Gui Huang, Guo‐Ling Li, Zhong‐Hai Ni, Hiroyuki Nojiri, Yoshihito Shiota, Kazunari Yoshizawa, Soonchul Kang, Shinji Kanegawa, Osamu Sato
    Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt (II) Complex
    Angew. Chem.Int. Ed., 56, 717-721(2017), DOI: 10.1002/anie.201606165

  4. S. Ito, T. Nagami, M. Nakano*
    Singlet Fission in Pancake-Bonded Systems
    Phys. Chem. Chem. Phys., 2017, 19, 5737-5745, DOI: 10.1039/C6CP07641F
     
  5. M. Nakano*, K. Fukuda, S. Ito, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne
    Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems
    J. Phys. Chem. A 2017, 121, 861-873, DOI: 10.1021/acs.jpca.6b11647.
     
  6. H. Miyoshi, M. Miki, S. Hirano, A. Shimizu, R. Kishi, K. Fukuda, D. Shiomi, K. Sato, T. Takui, I. Hisaki, M. Nakano*, Y. Tobe*
    Fluoreno[2,3-b]fluorene vs. Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in meta-Quinodimethane Type Singlet Diradicaloids 
    J. Org. Chem. 2017, 82, 1380-1388, DOI: 10.1021/acs.joc.6b02500
     
  7. T. Tsukamoto, R. Aoki, R. Sakamoto, R. Toyoda, M. Shimada, Y. Hattori, M. Asaoka, Y. Kitagawa, E. Nishibori, M. Nakano, H. Nishihara
    A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation
    Chem.Commun. 2017, 53, 3657-3660, DOI: 10.1039/C6CC10190A
     
  8. Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Masayoshi Nakano
    Origin of solvent-independent optical property of unsubstituted BODIPY revisited
    Chem. Lett., 46, 536-538 (2017), DOI: http://dx.doi.org/10.1246/cl.170024

  9. Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Ryota Sakamoto, Hiroshi Nishihara, Masayoshi Nakano
    Theoretical study on S1 and T1 states of homoleptic bis(dipyrrinato)zinc(II) model complex
    Polyhedron, 2017, in press. DOI :http://dx.doi.org/10.1016/j.poly.2017.01.058

  10. Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
    Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex
    Polyhedron, 2017, in press. DOI :http://dx.doi.org/10.1016/j.poly.2017.02.020
     
  11. K. Fukuda, N. Matsushita, Y. Minamida, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, M. Nakano*
    Impact of diradical/ionic character on third-order nonlinear optical property in asymmetric phenalenyl dimers
    ChemistrySelect, 2017, 2, 2084 – 2087. DOI: 10.1002/slct.201700092
     
  12. Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Shin Aoyama, Kazunobu Igawa, Katsuhiko Tomooka, Kentaro Tanaka
    Oxygen Reduction to Water by Cofacial Dimer of Fe(III)porphyrin and Fe(III)phthalocyanine Linked via Highly Flexible Four-fold Rotaxane
    Chem. Euro. J., 2017, accepted. DOI: 10.1002/chem.201700082
     
  13. K. Fukuda, J. Fujiyoshi, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne, M. Nakano*
    Theoretical Study on Quasi-One-Dimensional Open-Shell Singlet Ladder Oligomers: Multi-Radical Nature, Aromaticity and Second Hyperpolarizability
    Org. Chem. Front., 2017, 4, 779-789, DOI: 10.1039/C7QO00108H
    http://pubs.rsc.org/en/content/articlelanding/2017/qo/c7qo00108h#!divAbstract

  14. T. Saito, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
    Assessment of Semi-empirical Molecular Orbital Calculations for Describing Magnetic Interactions
    Polyhedron, 2017, in press. http://dx.doi.org/10.1016/j.poly.2017.02.029

  15. K. Miyagi, Y. Kitagawa, M. Asaoka, R. Teramoto, Y. Natori, T. Saito, M. Nakano
    Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex
    Polyhedron, 2017, in press. http://dx.doi.org/10.1016/j.poly.2017.03.017

  16. Y. Tobe*, K. Tahara, H. Kozuma, V. Venkatesh, E. Ryomura, M. Nakano, R. Kishi, K. Nakamachi, H. Takahashi, H. Miyoshi
    Generation of Aromatic (Dehydro)benzoannulene Dications Stabilized by Platinum Catecholate Complexes
    ChemPlusChem, 2017, in press.     DOI: 10.1002/cplu.201700018
    http://onlinelibrary.wiley.com/doi/10.1002/cplu.201700018/full
     
  17. S. Takamuku, M. Nakano, M. Kertesz*
    Intramolecular Pancake-bonding in Helical Structures
    Chem.-Eur. J., in press.     DOI: 10.1002/chem.201700999
    http://onlinelibrary.wiley.com/doi/10.1002/chem.201700999/abstract
     
  18. M. Nakano*
    Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint
    Top. Curr. Chem. (Z) (2017) 375, 47.doi:10.1007/s41061-017-0134-7 (Invited paper)       https://link.springer.com/article/10.1007/s41061-017-0134-7


  19. Amalia Rapakousiou, Ryo Shiotsuki, Ryota Sakamoto, Ryota Matsuoka, Ukyo Nakajima, Tigmansu Pal, Rintaro Shimada, Md. Amran Hossain, Hiroyasu Masunaga, Satoshi Horike, Yasutaka Kitagawa, Sono Sasaki, Kenichi Kato, Takeaki Ozawa, Didier Astruc, Hiroshi Nishihara
    Liquid/liquid Interfacial Synthesis of 'Click' Nanosheet
    Chem. Euro J., 2017, in press.
    http://dx.doi.org/10.1002/chem.201700201

  20. Y. Minamida, H. Matsui, K. Fukuda, T. Nagami, J.-y. Fujiyoshi, K. Yoneda, S. Takamuku, R. Kishi, Y. Kitagawa, M. Nakano*
    Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals
    DOI: 10.1021/acs.jpca.7b03014
    http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b03014



2016

  1. Marc de Wergifosse, Benoit Champagne, Soichi Ito, Kotaro Fukuda, Masayoshi Nakano
    Challenging Compounds for Calculating Molecular Second Hyperpolarizabilities: the Triplet State of the Trimethylenemethane Diradical and Two Derivatives
    Phys. Chem. Chem. Phys., 2016, 18, 6420-6429, 25 Nov 2015, DOI: 10.1039/C5CP06547J. [Link to RSC HP]
     
  2. Ryohei Kishi, Shoki Ochi, Shioh Izumi, Akihiro Makino, Takanori Nagami, Jun-ya Fujiyoshi, Naoyuki Matsushita, Michika Saito, Masayoshi Nakano
    Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings
    Chem. Euro. J., 22, 1493-1500 (2016), 2015, December 16, 2015, DOI: 10.1002/chem.201503705 [Link to Wiley HP]

  3. Julius F Kögel, Shinpei Kusaka, Ryota Sakamoto, Toshiki Iwashima, Mizuho Tsuchiya, Ryojun Toyoda, Ryota Matsuoka, Takamasa Tsukamoto, Junpei Yuasa, Yasutaka Kitagawa, Tsuyoshi Kawai, Hiroshi Nishihara
    Heteroleptic [Bis (oxazoline)](dipyrrinato) zinc (II) Complexes: Bright and Circularly Polarized Luminescence from an Originally Achiral Dipyrrinato Ligand
    Angew. Chem. Int. Ed., 55, 1377-1381 (2016), 2015, December 10, 2015, DOI:10.1002/anie.201509411 [Link to Wiley HP]

  4. Masayoshi Nakano*, Kotaro Fukuda, and Benoît Champagne
    Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction
    J. Phys. Chem. C., 120, 1193-1207 (2016), Publication Date (Web): December 14, 2015. DOI:10.1021/acs.jpcc.5b10503 [Link to Wiley HP]
     
  5. Yasuyuki Imada, Hideyuki Nakano, Ko Furukawa, Ryohei Kishi, Masayoshi Nakano, Hitoshi Maruyama, Masaaki Nakamoto, Akira Sekiguchi, Masahiro Ogawa, Toshiaki Ohta, and Yohsuke Yamamoto
    Isolation of hypervalent group-16 radicals and their application in organic-radical batteries
    J. Am. Chem. Soc., 138, 479-482 (2016), DOI: 10.1021/jacs.5b10774.
     
  6. Jianhuai Ye, Sayaka Hatano, Manabu Abe,* Ryohei Kishi,* Yusuke Murata, Masayoshi Nakano,* Waldemar Adam,
    A puckered singlet cyclopentane-1,3-diyl:Detection of the third isomer in homolysis, 
    Chem.-Eur. J., (Highlight), 22, 2186 (2016).  DOI: 10.1002/chem.201503975  Jan 11, 2016 .[Link to Wiley site] 
     
  7. Hiroshi Matsui, Kotaro Fukuda, Soichi Ito, Takanori Nagami, and Masayoshi Nakano*,
    Open-Shell Singlet Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of Si Chains: Polysilane and Poly(disilene-1,2-diyl), J. Phys. Chem. A, 120, 948-955 (2016), DOI: 10.1021/acs.jpca.5b11895 [Link to ACS site] 
     
  8. Masayoshi Nakano* and Benoît Champagne,
    Nonlinear optical properties in open-shell molecular systems,
    WIREs Comput Mol Sci 6, 198–210 (2016). (Overview/Front Cover),     [Link to Wiley site]
     
  9. Ryota Sakamoto, Toshiki Iwashima, Julius F. Kögel, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, and Hiroshi Nishihara
    Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo Stokes Shift
    J. Am. Chem. Soc., 2016, 138, 5666-5677, DOI: 10.1021/jacs.6b02128 (Web): April 4, 2016 (Selected as JACS Spotlights) [Link to ACS site]
     
  10. Gabriel E. Rudebusch, José L. Zafra, Kjell Jorner, Kotaro Fukuda, Jonathan L. Marshall, Iratxe Arrechea-Marcos, Guzmán L. Espejo, Rocío Ponce Ortiz, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano*, Henrik Ottosson*, Juan Casado* and Michael M. Haley*
    Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals
    Nat. Chem., 8, 753–759 (2016). DOI:10.1038/nchem.2518, May 23 published online. [Link to Nat. Chem. site]

  11. Kotaro Fukuda, Jun-ya Fujiyoshi, Yuka Minamida, Takanori Nagami, Hiroshi Matsui, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Masayoshi Nakano*, Benoît Champagne,
    Theoretical Investigation of Curved π-Conjugated Fullerene Flakes: Open-Shell Character, Aromaticity, and Third-Order Nonlinear Optical Property
    J. Phys. Org. Chem., 30, e3581, DOI: 10.1002/poc.3581,  [Link to Wiley site]
     
  12. Soichi Ito, Takanori Nagami, Masayoshi Nakano*,
    Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-linked Systems.
    J. Phys. Chem. A, 120, 6236-6241, DOI: 10.1021/acs.jpca.6b07153.
     
  13. Shota Takamuku, Yasutaka Kitagawa, Takanori Nagami, Jun-ya Fujiyoshi, Benoît Champagne, and Masayoshi Nakano*
    Origin of the Enhancement of the Second Hyperpolarizabilities of Metal–Carbon Bonds
    J.Phys.Chem.A, 120, 6838-6845 (2016), DOI: 10.1021/acs.jpca.6b05711
     
  14. Gabriel E. Rudebusch, Guzmán L. Espejo, Jose L. Zafra, Miriam Peña-Alvarez, Sarah N. Spisak, Kotaro Fukuda, Zheng Wei, Masayoshi Nakano*, Marina A. Petrukhina*, Juan Casado*, and Michael M. Haley*
    A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs
    J.Am.Chem.Soc., 138, 12648-12654 (2016), DOI: 10.1021/jacs.6b07882(Selected as JACS Spotlights)
     
  15. Shabbir Muhammad*, Masayoshi Nakano*, Abdullah G. Al-Sehemi, Yasutaka Kitagawa, Ahmad Irfan, Aijaz R Chaudhry, Ryohei Kishi,   Soichi Ito, Kyohei Yoneda and Kotaro Fukuda  
    The Role of Singlet Diradical Character in Carbon Nanomaterials: a Novel Hot Spot for Efficient Nonlinear Optical Materials
    Nanoscale, 8, 17998-18020 (2016), DOI: 10.1039/C6NR06097H(Inside Back Cover)
     
  16. Soichi Ito, Takanori Nagami, and Masayoshi Nakano*
    Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting
    J.Phys.Chem.Lett., 7, 3925–3930 (2016)  DOI:10.1021/acs.jpclett.6b01885
     
  17. Masayoshi Nakano*, Soichi Ito, Takanori Nagami, Yasutaka Kitagawa, and Takashi Kubo
    Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models:Relative Relaxation Factor Analysis
    J.Phys.Chem.C    , 120, 22803-22815 (2016), DOI: 10.1021/acs.jpcc.6b06402
     
  18. Toru Saito, Yasutaka Kitagawa, and Yu Takano
    A Reparameterization of PM6 Applied to Organic Diradical Molecules
    J.Phys.Chem.A, 120, 8750-8760(2016), DOI: 10.1021/acs.jpca.6b08530
     
  19. H. Matsui, M. Nakano*, B. Champagne
    Theoretical Study on the Spin State and Open-Shell Character Dependences of the Second Hyperpolarizability in Hydrogen Chain Models
    Phys.Rev.A, 2016, 94, 042515-1-7.  DOI: 10.1103/PhysRevA.94.042515
     
  20. H. Matsui, T. Nagami, S. Takamuku, S. Ito, Y. Kitagawa, M. Nakano*
    Theoretical Study on the Second Hyperpolarizailities of One-Dimensional Systems Composed of Carbon and Silicon π-Structures.
    Molecules, 2016, 21, 1540-1-8. doi:10.3390/molecules21111540
          

2015

  1. Hiroshi Matsui, Kotaro Fukuda, Shota Takamuku, Akira Sekiguchi, Masayoshi Nakano
    Theoretical Study on the Relationship between Diradical Character and Second Hyperpolarizabilities of Four-Membered-Ring Diradicals Involving Heavy Main-Group Elements
    Chem. Eur. J., 21, 2157–2164 (2015).  Jan. 2015.  DOI: 10.1002/chem.201404592.  [LINK to Wiley HP]

  2. Soichi Ito, Masayoshi Nakano*
    Theoretical Molecular Design of Heteroacenes for Singlet Fission: Tuning the Diradical Character by Modifying π-Conjugation Length and Aromaticity
    J. Phys. Chem. C, 119, 148–157 (2015) Jan. 2015.  DOI: 10.1021/jp5103737.  [LINK to ACS HP]

  3. Kotaro Fukuda, Takeshi Nozawa, Hiroko Yotsuyanagi, Masaaki Ichinohe, Akira Sekiguchi Masayoshi Nakano*
    Theoretical Study on the Enhancement of the Second Hyperpolarizabilities of Si-, Ge-Disubstituted Quinodimethanes: Synergy Effects of Open-Shell Nature and Intramolecular Charge Transfer
    J. Phys. Chem. C, 119, 1188–1193 (2015).  Jan. 2015.  DOI: 10.1021/jp511521m.  [LINK to ACS HP]

  4. Takeshi Baba,* Mauro Boero, Katsumasa Kamiya, Hiroyuki Ando, Seiji Negoro, Masayoshi Nakano, Yasuteru Shigeta*
    Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes
    Phys. Chem. Chem. Phys. 17, 4492-4504 (2015).  Jan. 2015. DOI: 10.1039/C4CP04419C.  [LINK to RSC HP]

  5. Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta
    Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH
    J. Phys. Chem. A 119, 369-376 (2015).  Jan. 2015.  DOI: 10.1021/jp508308y.  [LINK to ACS HP]

  6. Kanako Nakamae, Yukie Takemura, Bunsho Kure, Takayuki Nakajima, Yasutaka Kitagawa, Tomoaki Tanase
    Self-Alignment of Low-Valent Octanuclear Palladium Atoms
    Angew. Chem. Int. Ed., 54, 1016-1021 (2015).  Jan. 2015.  DOI: 10.1002/anie.201409511.  [LINK to Wiley HP]

  7. Shunpei Nobusue, Hirokazu Miyoshi, Akihiro Shimizu, Ichiro Hisaki, Kotaro Fukuda, Masayoshi Nakano, Yoshito Tobe
    Tetracyclopenta[def,jkl,pqr,vwx]tetraphenylene: A Potential Tetraradicaloid Hydrocarbon
    Angew. Chem. Int. Ed., 54, 2090–2094 (2015).  Feb. 2015. (Very Important Paper, Inside Cover Article) DOI: 10.1002/anie.201410791 [LINK to Wiley HP]

  8. Muhammad SHABBIR, Soichi Ito, Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yasutaka Kitagawa, Mohid Shkir, Ahmad Irfan, Aijaz R Chaudhry, Salem AlFaify, Abul Kalam, Abdullah G. Al-Sehemi
    Diradical Character and Nonlinear Optical Properties of Buckyferrocenes: Focusing the Use of Suitably Modified Fullerene Fragments
    Phys. Chem. Chem. Phys., 17, 5805-5816 (2015).  Jan. 2015.  DOI: 10.1039/C4CP05175K. [LINK to RSC HP]

  9. Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, and Edith Botek
    Approximate Spin Projected Spin-Unrestricted Density Functional Theory Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities
    ICCMSE2010, AIP conference proceedings, 1642, 30-34 (2015).  Jan. 2015.  DOI: 10.1063/1.4906627

  10. Hitoshi Fukui*, Edith Botek, Benoit Champagne, Yasuteru Shigeta, and Masayoshi Nakano*, Relationship between Second Hyperpolarizability and Diradical Character in Open-Shell Singlet Metal−Metal Multiply Bonded Systems
    ICCMSE2010, AIP Conference Proceedings, 1642, 245-248 (2015).  Jan. 2015.  DOI: 10.1063/1.4906663

  11. Takuya Minami*, Masayoshi Nakano*
    Theoretical Study on Electromagnetically Induced Transparency in Molecular Aggregate Models Using Quantum Liouville Equation Method
    ICCMSE2010, AIP Conference Proceedings, 1642, 473-476 (2015).  Jan. 2015.  DOI: 10.1063/1.4906723

  12. Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Benoit Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
    Static Electric Field Effect on Third-Order Nonlinear Optical (NLO) Properties of Singlet Diradical Molecules: Toward the Realization of an Electric Field Induced Open-Shell NLO Switch
    ICCMSE2010, AIP conference proceedings, 1642, 477-480 (2015).  Jan. 2015.  DOI: 10.1063/1.4906724

  13. Ryohei Kishi, Hitoshi Fujii, Takuya Minami, Yasuteru Shigeta, and Masayoshi Nakano
    Ab Initio Molecular Orbital-Configuration Interaction Based Quantum Master Equation (MOQME) Approach to the Dynamic First Hyperpolarizabilities of Asymmetric π-Conjugated Systems
    ICCMSE2010, AIP Conference Proceedings, 1642, 530-534 (2015).  Jan. 2015.  DOI: 10.1063/1.4906735

  14. Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano*
    Theoretical design of solvatochromism switching by photochromic reactions using donor–acceptor disubstituted diarylethene derivatives with oxidized thiophene rings
    Phys. Chem. Chem. Phys., 17, 6484-6494 (2015).  Feb. 2015.  DOI: 10.1039/C4CP05946H.  [LINK to RSC HP]

  15. Masayoshi Nakano*, Benoît Champagne
    Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
    Theoretical Chemistry Accounts, 134, 23-1-9 (2015). Feb. 2015. DOI 10.1007/s00214-015-1618-6.  [LINK to Springer HP] 

  16. Ryota Sakamoto, Ken Hoshiko, Qian Liu, Toshiki Yagi, Tatsuhiro Nagayama, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Wai-Yeung Wong, Hiroshi Nishihara
    A photofunctional bottom-up bis(dipyrrinato)zinc(II) complex nanosheet
    Nature Communications, 6, Article number: 6713 (2015).  April 2015. DOI:10.1038/ncomms7713.  [LINK to Nature HP]

  17. Minoru Mitsumi,* Kazunari Ezaki, Yuuki Komatsu, Koshiro Toriumi, Tatsuya Miyatou, Motohiro Mizuno,* Nobuaki Azuma, Yuji Miyazaki,* Motohiro Nakano, Yasutaka Kitagawa,* Takayasu Hanashima, Ryoji Kiyanagi, Takashi Ohhara,* and Kazuhiro Nakasuji
    Proton Order–Disorder Phenomena in a Hydrogen-Bonded Rhodium–η5-Semiquinone Complex: A Possible Dielectric Response Mechanism
    Chem. Eur. J., 21, 9682-9696 (2015).  June 2015.  DOI: 10.1002/chem.201500796.  [LINK to Wiley HP]

  18. Zebing Zeng, Sangsu Lee, Minjung Son, Kotaro Fukuda, Paula Mayorga Burrezo, Xiaojian Zhu, Qingbiao Qi, Run-Wei Li, Juan T. López Navarrete, Jun Ding,* Juan Casado,* Masayoshi Nakano,* Dongho Kim,* and Jishan Wu*
    Push-Pull Type Oligo(N-annulated Perylene)quinodimethanes: Chain Length and Solvent Dependent Ground States and Physical Properties
    J. Am. Chem. Soc., 2015, 137, 8572-8583, DOI: 10.1021/jacs.5b04156.  [LINK to ACS HP]

  19. Yasutaka Kitagawa,  Mizuki Asaoka,  Koji Miyagi,  Toru Matsui,  Masayuki Nihei,  Hiroshi Oshio,  Mitsutaka Okumura and  Masayoshi Nakano
    DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex
    Inorg. Chem. Front., 2, 771-779 (2015).  July 2015. DOI: 10.1039/C5QI00091B. [LINK to RSC HP]

  20. Masayoshi Nakano, Benoit Champagne
    Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics
    J. Phys. Chem. Lett. (Perspective Review, Cover Article), 6, 3236-3256 (2015).  August 2015.  DOI:10.1021/acs.jpclett.5b00956.  [LINK to ACS HP]

  21. Kotaro Fukuda, Takanori Nagami, Jun-ya Fujiyoshi, and Masayoshi Nakano*
    Interplay between Open-Shell Character, Aromaticity, and Second Hyperpolarizabilities in Indenofluorenes
    J. Phys. Chem. A, 119, 10620–10627 (2015). October 6, 2015. DOI: 10.1021/acs.jpca.5b08520. [LINK to ACS HP] 

  22. Shota Takamuku, Yasutaka, Kitagawa, Takanori Nagami, Masayoshi Nakano*
    Theoretical study on the second hyperpolarizabilities ofone-dimensional heteronuclear transition-metal–metal bondedsystems: Metal alignment effects
    Chem. Phys. Lett., 640, pp 165–171 (2015), October 21, 2015, DOI: 10.1016/j.cplett.2015.10.011. [Link to ScienceDirect HP]

  23. Soichi Ito, Takanori Nagami, and Masayoshi Nakano*
    Density Analysis of Intra- and Intermolecular Vibronic Couplings toward Bath Engineering for Singlet Fission
    J. Phys. Chem. Lett., 6, 4972–4977 (2015), December 1, 2015, DOI: 10.1021/acs.jpclett.5b02249 [Link to ACS HP]

2014

  1. Xabier Lopez, Mario Piris, Masayoshi Nakano, Benoit Champagne
    Natural Orbital Functional Calculations of Molecular Polarizabilities and Second Hyperpolarizabilities. The Hydrogen Molecule as a Test Case
    J. Phys. B: At. Mol. Opt. Phys., 47, 015101-1-6 (2014). Jan, 2014. DOI:10.1088/0953-4075/47/1/015101  [LINK to IOPscience HP]

  2. Kyohei Yoneda, Hiroshi Matsui, Kotaro Fukuda, Shota Takamuku, Ryohei Kishi, Masayoshi Nakano
    Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains
    Chem. Phys. Lett., 595-596, 220-225 (2014).   DOI: 10.1016/j.cplett.2014.02.010  [LINK to ScienceDirect HP]

  3. Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano and Yasuteru Shigeta*
    A density functional study on pKa of small polyprotic molecules
    Int. J. Quantum. Chem., 114, 1128-1134 (2014). Feb. 2014. DOI: 10.1002/qua.24631 [Link to Wiley HP]

  4. Akihito Konishi, Yasukazu Hirao, Hiroyuki Kurata, Takashi Kubo, Masayoshi Nakano, Kenji Kamada
    Anthenes: model systems for understanding the edge state of graphene nanoribbons
    Pure and Applied Chemistry, 86, 497-505 (2014). March 2014. DOI: 10.1515/pac-2013-0811.  [LINK to DE GRUYTER HP]

  5. Takeshi Baba*, Ryuhei Harada, Masayoshi Nakano and Yasuteru Shigeta*
    On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase
    J. Comput. Chem., 16, 1240-1247 (2014).  July 2014. DOI: 10.1002/jcc.23614.  [LINK to Wiley HP]

  6. Kotaro Fukuda and Masayoshi Nakano
    Intramolecular Charge Transfer Effects on the Diradical Character and Second Hyperpolarizabilities of Open-Shell Singlet Donor–π–Donor Systems
    J. Phys. Chem. A, 118, 3463-3471 (2014).  April 2014. DOI: 10.1021/jp412634q  [LINK to ACS HP]

  7. Taishi Yamada, Shota Takamuku, Hiroshi Matsui, Benoit Champagne, Masayoshi Nakano
    Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
    Chem. Phys. Lett., 608, 68-73 (2014). July 2014. DOI: 10.1016/j.cplett.2014.05.064 [LINK to Sciencedirect HP] (Editor's Choice)

  8. Kyohei Yoneda, Masayoshi Nakano, Kotaro Fukuda, Hiroshi Matsui, Shota Takamuku, Yuta Hirosaki, Takashi Kubo, Kenji Kamada, Benoît Champagne
    Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals
    Chem.-Eur. J., 35, 11129-11136 (2014).  August 2014. DOI: 10.1002/chem.201402197. [LINK to Wiley HP]

  9. Hitoshi Fukui, Shota Takamuku, Taishi Yamada, Kotaro Fukuda, Taku Takebayashi, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Masayoshi Nakano
    Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect
    Inorg. Chem., 53, 8700-8707 (2014).  July 2014. DOI: 10.1021/ic501334p. [LINK to ACS HP]

  10. Ryota Nakamura, Yasuteru Shigeta*, Katsuki Okuno, Miki Hasegawa, Mayuko Fukushima, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, Masayoshi Nakano
    Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical
    Mol. Phys., in press (2014).  DOI: 10.1080/00268976.2014.937777 [LINK to Taylor & Francis Online page]

  11. Hiroyuki Ando, Yasuteru Shigeta*, Takeshi Baba, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Masayoshi Nakano
    Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method
    Mol. Phys., in press (2014).  DOI: 10.1080/00268976.2014.941311 [LINK to Taylor & Francis Online page]

  12. Ryohei Kishi, Yusuke Murata, Michika Saito, Keisuke Morita, Manabu Abe, Masayoshi Nakano
    Theoretical Study on Diradical Characters and Nonlinear Optical Properties of 1,3-Diradical Compounds
    J. Phys. Chem. A, 118, 10837-10848 (2014).  Oct. 2014.  DOI: 10.1021/jp508657s.  [LINK to ACS HP]


2013

  1. Takuya Minami, Soichi Ito, Masayoshi Nakano*
    Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory
    Int. J. Quantum Chem., 113, 252-256 (2013).  Jan, 2013.  DOI: 10.1002/qua.24023.  [LINK to Wiley HP]

  2. Yasuteru Shigeta*, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi, Masayoshi Nakano
    Qantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters
    Int. J. Quantum Chem., 113, 348-355 (2013). Jan, 2013.  DOI: 10.1002/qua.24052.  [LINK to Wiley HP]

  3. Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano*
    Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes
    Int. J. Quantum Chem., 113, 592-598 (2013). Jan, 2013. DOI: 10.1002/qua.24032.  [LINK to Wiley HP]

  4. Masayoshi Nakano*, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
    Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes
    Int. J. Quantum Chem., 113, 585-591 (2013). Jan, 2013.  DOI: 10.1002/qua.24035.  [LINK to Wiley HP]

  5. Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano*
    Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes
    Int. J. Quantum Chem., 113, 605-611 (2013). Jan, 2013.  DOI: 10.1002/qua.24089.  [LINK to Wiley HP]

  6. Kenji Kamada*, Shin-ichi Fuku-en, Shu Minamide, Koji Ohta, Ryohei Kishi, Masayoshi Nakano, Hiroyuki Matsuzaki, Hiroshi Okamoto, Hiroyuki Higashikawa, Katsuya Inoue, Satoshi Kojima, and Yohsuke Yamamoto*
    Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor
    J. Am. Chem. Soc., 135, 232-241 (2013). Jan, 2013.  DOI: 10.1021/ja308396a [LINK to ACS HP]

  7. Shabbir Muhammad*, Kotaro Fukuda, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta,  Masayoshi Nakano
    Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems
    Chem. Eur. J., 19, 1677–1685 (2013). Jan, 2013.  DOI: 10.1002/chem.201203463 [LINK to Wiley HP]

  8. Akihito Konishi, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano, Kazuya Tokunaga, Kenji Kamada, and Takashi Kubo*
    Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level
    J. Am. Chem. Soc., 135, 1430-1437 (2013). Jan, 2013.  DOI: 10.1021/ja309599m [LINK to ACS HP]

  9. Takuya Minami, Masayoshi Nakano
    Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models
    Quantum Systems in Chemistry and Physics, pp 109-120, Chapter 5, in Progress in Theoretical Chemistry and Physics, Vol. 26, K. Nishikawa, J. Maruani, E. J. Brändas, G. Delgado-Barrio, P. Piecuch, (Eds.), Springer (2013).  Jan, 2013.  [LINK to Springer HP]

  10. Takuya Minami*, Soichi Ito, and Masayoshi Nakano*
    Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap
    J. Phys. Chem. A, 117, 2000-2006 (2013).  Mar, 2013.  DOI: 10.1021/jp311965k [LINK to ACS HP]

  11. Akihiro Shimizu, Ryohei Kishi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Ichiro Hisaki, Mikiji Miyata, Yoshito Tobe
    Indeno[2,1-b]fluorene: A 20-π-Electron Hydrocarbon with Very Low-Energy Light Absorption
    Angew. Chem. Int. Ed., 52, 6076-6079 (2013). May, 2013. (back cover article) DOI: 10.1002/anie.201302091 [LINK to Wily HP]

  12. Yudai Inoue, Taishi Yamada, Benoît Champagne, Masayoshi Nakano
    Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
    Chem. Phys. Lett., 570, 75-79 (2013). May 2013.  DOI: 10.1016/j.cplett.2013.03.030. [LINK to Science direct HP]

  13. Marc de Wergifosse, Frédéric Wautelet, Benoît Champagne, Ryohei Kishi, Kotaro Fukuda, Hiroshi Matsui, Masayoshi Nakano
    Challenging Compounds for Calculating Hyperpolarizabilities: p-Quinodimethane Derivatives
    J. Phys. Chem. A., 117, 4709-4715 (2013). May 2013. DOI: 10.1021/jp403163z. [LINK to ACS HP]

  14. Takuya Minami, Soichi Ito, Masayoshi Nakano
    Fundamental of Diradical-Character-Based Molecular Design for Singlet Fission
    J. Phys. Chem. Lett., 4, 2133-2137 (2013). June 2013. DOI: 10.1021/jz400931b [LINK to ACS HP]

  15. Taishi Yamada, Yudai Inoue, Benoît Champagne, Masayoshi Nakano
    Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems
    Chem. Phys. Lett., 579, 73-77 (2013). July 2013. DOI: 10.1016/j.cplett.2013.05.072.  [LINK to Sciencedirect HP]

  16. Masayoshi Nakano, and Benoît Champagne
    Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems
    J. Chem. Phys., 138, 244306-1-13 (2013). June 2013. DOI: 10.1063/1.4810860   [LINK to AIP HP]

  17. Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, and Masayoshi Nakano
    Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches
    J. Phys. Chem. Lett., 4, 2418–2422 (2013). July 2013. DOI: 10.1021/jz401228c.  [LINK to ACS HP]

  18. Muhammad Shabbir, Hongliang Xu, Zhong-Min Su, Kotaro Fukuda, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano
    New Type of Organic-Inorganic Hybrid NLO-Phores with Large Off-Diagonal First Hyperpolarizability Tensors: A Two-Dimensional Approach
    Dalton Trans., 42, 15053-15062 (2013).  Aug. 2013. DOI: 10.1039/C3DT51331A. [LINK to RSC HP]

  19. Tomoya Inui, Yasuteru Shigeta, Katsuki Okuno,Takeshi Baba, Ryohei Kishi, Masayoshi Nakano
    Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents
    J. Comput. Chem., 34, 2345–2352 (2013). Aug. 2013. DOI: 10.1002/jcc.23395 [LINK to Wily HP]

  20. Hiroshi Matsui, Kotaro Fukuda, Yuta Hirosaki, Shota Takamuku, Benoît Champagne, Masayoshi Nakano
    Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
    Chem. Phys. Lett., 585, 112–116 (2013). Oct. 2013. DOI: 10.1016/j.cplett.2013.08.087 [LINK to Sciencedirect HP]

  21. Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano
    Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
    Chem. Phys. Lett., 585, 201–206 (2013). Oct. 2013. DOI: 10.1016/j.cplett.2013.09.013 [LINK to Sciencedirect HP]

  22. Ryohei Kishi, Misha Dennis, Kotaro Fukuda, Yusuke Murata, Keisuke Morita, Hideki Uenaka, and Masayoshi Nakano
    Theoretical Study on the Electronic Structure and Third-Order Nonlinear Optical Properties of Open-Shell Quinoidal Oligothiophenes
    J. Phys. Chem. C, 117, 21498-21508 (2013).  DOI: 10.1021/jp407482h [LINK to ACS HP]

2012

  1. Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Ryohei Kishi, Yasuteru Shigeta, and Benoît Champagne
    Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation- over-states analysis and interplay with diradical characters
    J. Chem. Phys. 136, 024315 (2012).  [LINK to AIP HP]

  2. Hitoshi Fukui, Yudai Inoue, Ryohei Kishi, Yasuteru Shigeta, Benoît Champagne, Masayoshi Nakano
    Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems
    Chem. Phys. Lett. 523, 60-64 (2012).  [LINK to Sciencedirect HP]

  3. Takuya Minami* and Masayoshi Nakano*
    Diradical Character View of Singlet Fission
    J. Phys. Chem. Lett. 3, 145-150 (2012).  [LINK to ACS HP]  [LINK to Slideshare HP]

  4. Hitoshi Fukui, Masayoshi Nakano, Benoît Champagne
    Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems
    Chem. Phys. Lett., 527, 11-15 (2012).  [LINK to Sciencedirect HP]

  5. Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
    Halide Ion Complexes of Decaborane (B10H14) and their Derivatives: Non-Covalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties
    J. Phys. Chem. A, 116, 1417–1424 (2012).  [LINK to ACS HP]

  6. Ryohei Kishi*, Hiroaki Fujii, Shingo Kishimoto, Yusuke Murata, Soichi Ito, Katsuki Okuno, Yasuteru Shigeta, and Masayoshi Nakano*
    Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital – Quantum Master Equation Method
    J. Phys. Chem. A, 116, 4371–4380 (2012).  [LINK to ACS HP]

  7. Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Hiroshi Miyasaka, Masayoshi Nakano
    Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
    Journal of Photochemistry and Photobiology A: Chemistry, 235, 29–34 (2012).  [LINK to Sciencedirect HP]

  8. Hitoshi Fukui*, Yudai Inoue, Taishi Yamada, Soichi Ito, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, and Masayoshi Nakano*
    Enhancement of the Third-Order Nonlinear Optical Properties in Open-Shell Singlet Transition-Metal Dinuclear Systems: Effects of the Group, of the Period, and of the Charge of the Metal Atom
    J. Phys. Chem. A, 116, 5501–5509 (2012).  [LINK to ACS HP]

  9. Kyohei Yoneda, Masayoshi Nakano*, Yudai Inoue, Tomoya Inui, Kotaro Fukuda, and Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
    Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes
    J. Phys. Chem. C, 116, 17787–17795 (2012).  [LINK to ACS HP]

  10. Soichi Ito, Takuya Minami, and Masayoshi Nakano*
    Diradical Character Based Design for Singlet Fission of Condensed-Ring Systems with 4nπ Electrons
    J. Phys. Chem. C, 116, 19729–19736 (2012).  [LINK to ACS HP]

  11. Takuya Minami*, Soichi Ito, and Masayoshi Nakano*
    Theoretical Study of Singlet Fission in Oligorylenes
    J. Phys. Chem. Lett., 3, 2719–2723 (2012).  [LINK to ACS HP]

  12. Kyohei Yoneda, Masayoshi Nakano*, Kotaro Fukuda, and Benoît Champagne
    The Odd Electron Density Is the Guide toward Achieving Organic Molecules with Gigantic Third-Order Nonlinear Optical Responses
    J. Phys. Chem. Lett., 3, 3338–3342 (2012).  [LINK to ACS HP]

  13. Masayoshi Nakano*, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
    One- and Two-Photon Absorptions in Open-Shell Singlet Systems
    AIP Conf. Proc., 1504, 136-142 (2012). DOI: 10.1063/1.4771708 [LINK to AIP HP]

  14. Masayoshi Nakano*, Kyohei Yoneda, Hiroshi Nagai, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
    Spin Polarization and Third-Order Nonlinear Optical Properties of Open-Shell Singlet Graphene Nanoflakes
    AIP Conf. Proc., 1504, 392-398 (2012). DOI: 10.1063/1.4771732 [LINK to AIP HP]

  15. Akihiro Shimizu, Yasukazu Hirao, Takashi Kubo,*, Masayoshi Nakano, Edith Botek, Benoît Champagne
    Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar’s Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations
    AIP Conf. Proc., 1504, 399-405 (2012). DOI: 10.1063/1.4771733 [LINK to AIP HP]

  16. Ryohei Kishi*, Sean Bonness, Kyohei Yoneda, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Takao Tsuneda and Masayoshi Nakano*
    Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems
    AIP Conf. Proc., 1504, 651-654 (2012). DOI: 10.1063/1.4771779 [LINK to AIP HP]

  17. Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Masayoshi Nakano*
    Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two- Mode Circular-Polarized Laser Field
    AIP Conf. Proc., 1504, 691-694 (2012). DOI: 10.1063/1.4771789 [LINK to AIP HP]

  18. Benoît Champagne, Edith Botek, Akihiro Shimizu, Takashi Kubo*, Kenji Kamada, Koji Ohta*, Ryohei Kishi, Hitoshi Fukui, Hideaki Takahashi, and Masayoshi Nakano*
    Theoretical Aspects on the Evaluation and Interpretation of the Third-Order Nonlinear Optical Properties of Diradical Compounds
    AIP Conf. Proc., 1504, 844-847 (2012). DOI: 10.1063/1.4771826 [LINK to AIP HP]

  19. Hitoshi Fukui, Kyohei Yoneda, Edith Botek, Benoît Champagne, and Masayoshi Nakano*
    Second Hyperpolarizabilities of Singlet Diradical Compounds and their Radical Ions
    AIP Conf. Proc., 1504, 852-855 (2012). DOI: 10.1063/1.4771828 [LINK to AIP HP]

  20. Ryohei Kishi,* Takuya Minami, Kyohei Yoneda, and Masayoshi Nakano*
    Broken-Symmetry MO-CI Quantum Master Equation Approach to Exciton Dynamics in Open-Shell Singlet Systems
    AIP Conf. Proc., 1504, 875-878 (2012). DOI: 10.1063/1.4771834 [LINK to AIP HP]

  21. Takashi Kubo*, Mitsuya Aoba, Akihiro Shimizu, Yasukazu Hirao, Kozo Matsumoto, Hiroyuki Kurata, Masayoshi Nakano
    Singlet Open-Shell Character of Conjugated Kekulé Molecules
    AIP Conf. Proc., 1504, 883-886 (2012). DOI: 10.1063/1.4771836 [LINK to AIP HP]

  22. Hideaki Takahashi*, Kazuki Kubota, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo*, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Masayoshi Nakano*
    Electron Donor Solvent Effects on the (Hyper) Polarizabilities of a Solute Presenting Singlet Diradical Character
    AIP Conf. Proc., 1504, 899-902 (2012). DOI: 10.1063/1.4771840 [LINK to AIP HP]

2011

  1. H. Fukui, Y. Shigeta, M. Nakano, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek
    Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands
    J. Phys. Chem. A, 115, 1117–1124 (2011) Feb

  2. H. Takahashi, Y. Iwata, R. Kishi, M. Nakano
    The QM/MM-ER Studies for the Origin of the Antioxidative Properties of MCI-186 in Aqueous Solutions
    Int. J. Quant. Chem., 111, 1748–1762 (2011). Mar. 2011

  3. Ryohei Kishi, Masayoshi Nakano
    Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems
    J. Phys. Chem. A, 115, 3565–3575 (2011) Apr. 18

  4. K. Yoneda, M. Nakano,* H. Fukui, T. Minami, Y. Shigeta, T. Kubo, E. Botek, B. Champagne
    Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units
    ChemPhysChem, 12, 1697–1707 (2011) June

  5. H. Takahashi, K. Maruyama, Y. Karino, A. Morita, M. Nakano, P. Jungwirth, N. Matubayasi
    Energetic Origin of Proton Affinity to the Air/Water Interface
    J. Phys. Chem. B, 115, 4745–4751 (2011).  April 26

  6. Akihiro Shimizu, Masayoshi Nakano, Yasukazu Hirao, and Takashi Kubo
    Experimental consideration on covalent bonding interactions in stacks of singlet biradicals having Kekulé structures
    J. Phys. Org. Chem., 24, 876–882 (2010).

  7. M. Nakano*, T. Minami, K. Yoneda, S. Muhammad, R. Kishi, Y. Shigeta, T. Kubo, L. Rougier, B. Champagne, K. Kamada, and K. Ohta
    Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor-Acceptor Substitution
    J. Phys. Chem. Lett., 2, 1094-1098 (2011). April 20

  8. Shuto Motomura, Masayoshi Nakano,* Hitoshi Fukui, Kyohei Yoneda, Takashi Kubo, Raphaël Carion, and Benoît Champagne*
    Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity
    Phys. Chem. Chem. Phys., 13, 20575 – 20583 (2011).  Nov.

  9. Takuya Minami, Masayoshi Nakano, Frédéric Castet
    Nonempirically Tuned Long Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in Pentacene/C60 Model Complex
    J. Phys. Chem. Lett., 2, 1725–1730 (2011).Sep

  10. M. Nakano, R. Kishi, K. Yoneda, Y. Inoue, T. Inui, Y. Shigeta, T. Kubo, B. Champagne
    Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals
    J. Phys. Chem. A, 115, 8767–8777 (2011) Aug.

  11. Hitoshi Fukui, Masayoshi Nakano, Yasuteru Shigeta, Benoît Champagne
    Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition Metal Systems with Metal−Metal Multiple Bonds
    J. Phys. Chem. Lett., 2, 2063-2066 (2011). Sep.

  12. Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada
    (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
    Theoret. Chem. Acc., 130, 711–724 (2011).

2010

  1. Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Hideaki Takahashi, Masayoshi Nakano, Edith Botek, Benoit Champagne, Takashi Kubo, Kenji Kamada, Koji Ohta, and Takao Tsuneda
    Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
    J. Chem. Phys., 132, 094107-1-11 (2010).

  2. Kenji Kamada, Koji Ohta, Akihiro Shimizu, Takashi Kubo, Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoit Champagne, Masayoshi Nakano
    Singlet Diradical Character from Experiment
    J. Phys. Chem. Lett., 1, 937-940 (2010).

  3. Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi and Masayoshi Nakano
    Exciton Recurrence Motion in Double-Ring Molecular Aggregates Induced by Two-Mode Circular-Polarized Laser Field
    J. Phys. Chem. C, 114, 6067–6076 (2010).

  4. Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne
    Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes
    Chem. Phys. Lett., 489, 212–218 (2010).

  5. Hideaki Takahashi, Ryohei Kishi, Masayoshi Nakano
    The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model
    J. Chem. Theory Comput., 6, 647–661 (2010).

  6. Sean Bonness, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Benoit Champagne, Edith Botek, Masayoshi Nakano
    Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence
    Chem. Phys. Lett., 493, 195–199 (2010).

  7. Akihito Konishi, Yasukazu Hirao, Masayoshi Nakano, Akihiro Shimizu, Edith Botek, Benoît Champagne, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Kouzou Matsumoto, Hiroyuki Kurata, and Takashi Kubo
    Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures
    J. Am. Chem. Soc., 132, 11021-11023 (2010).

  8. Masayoshi Nakano, Benoît Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
    Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules
    J. Chem. Phys., 133, 154302-1-15 (2010) Oct.

  9. Akihiro Shimizu, Takashi Kubo, Mikio Uruichi, Kyuya Yakushi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Yasushi Morita, Kazuhiro Nakasuji
    Alternating Covalent Bonding Interactions in One-Dimensional Chain of Phenalenyl-Based Singlet Biradical Molecule Having Kekule Structures
    J. Am. Chem. Soc., 132, 14421–14428 (2010).

  10. Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek
    Approximate spin-projected spin-unrestricted density functional theory method: application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models
    Chem. Phys. Lett., 501, 140-145 (2010).

  11. M. Muraguchi, T. Endo, Y. Takada, Y. Sakurai, S. Nomura, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki, Y. Shigeta
    Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices
    Physica E, 42, 2602-2605 (2010).

  12. Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
    Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity
    Int. J. Quantum Chem., 110, 2221-2230 (2010).

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, 8, Nos. 1&2 123–129 (2009)

  4. Kazuki Kubota, Hideaki Takahashi*, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Masayoshi Nakano*
    Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom
    Chem. Phys. Lett., 477, 309-314 (2009) July; erratum 479 171 (2009)

  5. Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Hitoshi Fukui, Takuya Minami, Sean Bonness, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek
    Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: edge shape effect
    Chem. Phys. Lett., 477, 355-359 (2009)

  6. Hideaki Takahashi, Fumihiro Miki, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, Masayoshi Nakano
    Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
    J Math Chem, 46, 781–794. (2009)

  7. Masayoshi Nakano*, Hitoshi Fukui, Hiroshi Nagai, Takuya Minami, Ryohei Kishi, Hideaki Takahashi
    Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals
    Synthetic Metals, 159, 2413-2415 (2009)

  8. Hitoshi Fukui*, Hiroshi Nagai, Ryohei Kishi, Takuya Minami, Hideaki Takahashi, Takashi Kubo, Masayoshi Nakano*
    Control of third-order nonlinear optical properties of singlet diradical square planar metal complexes involving o-semiquinonato type ligands
    Synthetic Metals, 159, 2416-2418 (2009)

  9. Masayoshi Nakano*, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoît Champange
    Remarkable two-photon absorption in open-shell singlet systems
    J. Chem. Phys., 131, 114316-1-7 (2009)

  10. Kyohei Yoneda, Masayoshi Nakano,* Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
    Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character
    Chem. Phys. Lett., 480, 278–283, (2009)

  11. Masayoshi Nakano*, Ryohei Kishi, Takuya Minami and Kyohei Yoneda
    Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration
    Molecules, 14(9), 3700-3718 (2009)

  12. Ryohei Kishi*, Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi
    Ab initio MO-CI based quantum master equation approach: exciton dynamics of weakly and strongly coupled J-type aggregates
    Synthetic Metals, 159, 2194-2197 (2009).



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. Suguru Ohta, Masayoshi Nakano, Masahito Nate, Ryohei Kishi, Hideaki Takahashi
    Molecular orientation effects on two-photon absorption spectra of dimer systems
    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. T. Kubo, A. Shimizu, M. Uruichi, K. Yakushi, M. Nakano, D. Shiomi, K. Sato, T. Takui, Y. Morita, K. Nakasuji
    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. 古川信一††・青山 直樹・西海 俊弘・新田 友茂・ 高橋 英明・中野雅由
    分子シミュレーションを用いた表面修飾メソポーラスシリカに対するメタノール/水混合ガスの吸着特性の研究
    化学工学論文集, 32(1), 18-24 (2006).

  7. 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).

  8. 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)

  9. 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).

  10. 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).

  11. 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).

  12. 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).

  13. 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 γ
    Chem. Phys. Lett., 432, 473-479 (2006).

  14. 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).

  15. 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, 111, 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
    J．Phys. Chem. A, 109, 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).

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