EN

基本情報

研究

社会活動

その他の活動

中野 雅由

Nakano Masayoshi

基礎工学研究科 物質創成専攻,教授

keyword 開殻分子,一重項分裂,量子光学,非線形光学,量子ダイナミクス,物性量子化学,量子化学,理論化学

学歴

  • ~ 1991年,大阪大学,基礎工学研究科,化学系
  • ~ 1991年,大阪大学

経歴

  • 2005年04月 ~ 継続中,大阪大学 大学院基礎工学研究科物質創成専攻化学工学領域,教授
  • 2003年04月 ~ 2005年03月,大阪大学 大学院基礎工学研究科物質創成専攻化学工学領域,助教授
  • 2002年03月 ~ 2003年03月,大阪大学 大学院理学研究科化学系,助教授
  • 2000年04月 ~ 2002年03月,大阪大学 大学院理学研究科化学系,講師
  • 1992年09月 ~ 2000年03月,大阪大学理学部化学科,助手
  • 1992年 ~ 2000年,Osaka University, Research Assistant
  • 1991年04月 ~ 1992年08月,日本学術振興会特別研究員
  • 2002年 ~ ,大阪大学
  • 2001年 ~ ,大阪大学

研究内容・専門分野

  • ナノテク・材料,構造有機化学、物理有機化学
  • ナノテク・材料,機能物性化学
  • ナノテク・材料,基礎物理化学

所属学会

  • 近畿化学協会
  • 化学工学会
  • 日本物理学会
  • 日本化学会

論文

  • Quantum master equation approach to singlet fission dynamics in pentacene ring-shaped aggregate models,Masayoshi Nakano,Journal of Chemical Physics,Vol. 150,p. 234305-1-234305-18,2019年06月,研究論文(学術雑誌)
  • Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects,Nakano M,Nagami T,Tonami T,Okada K,Ito S,Kishi R,Kitagawa Y,Kubo T,Journal of Computational Chemistry,Vol. 40,No. 1,p. 89-104,2019年
  • Molecular design for efficient singlet fission,Vol. 34,p. 85-120,2018年03月01日
  • Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission,Vol. 17,No. 1,p. 27-62,2017年01月,研究論文(学術雑誌)
  • Nonlinear optical properties in open-shell molecular systems,Vol. 6,No. 2,p. 198-210,2016年03月
  • Open-shell character and nonlinear optical properties of nanographenes,Yoneda K,Nakano M,Graphene Science Handbook: Electrical and Optical Properties,p. 437-456,2016年
  • Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics,Vol. 6,No. 16,p. 3236-3256,2015年08月,研究論文(学術雑誌)
  • Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals,Vol. 20,No. 35,p. 11129-11136,2014年08月,研究論文(学術雑誌)
  • Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems,Vol. 138,No. 24,2013年06月28日,研究論文(学術雑誌)
  • 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,Vol. 116,No. 22,p. 5501-5509,2012年06月,研究論文(学術雑誌)
  • Diradical Character View of Singlet Fission,Vol. 3,No. 2,p. 145-150,2012年01月,研究論文(学術雑誌)
  • Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (Theor Chem Acc, DOI 10.1007/s00214-010-0871-y),Vol. 130,No. 4-6,p. 725-726,2011年12月,研究論文(学術雑誌)
  • (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers,Vol. 130,No. 4-6,p. 711-724,2011年12月,研究論文(学術雑誌)
  • Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor-Acceptor Substitution,Vol. 2,No. 9,p. 1094-1098,2011年05月,研究論文(学術雑誌)
  • 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,Vol. 493,No. 1-3,p. 195-199,2010年06月,研究論文(学術雑誌)
  • Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes,Vol. 489,No. 4-6,p. 212-218,2010年04月,研究論文(学術雑誌)
  • Singlet Diradical Character from Experiment,Vol. 1,No. 6,p. 937-940,2010年03月,研究論文(学術雑誌)
  • Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems,Vol. 132,No. 9,2010年03月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals,Vol. 159,No. 21-22,p. 2413-2415,2009年11月,研究論文(学術雑誌)
  • Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration,Vol. 14,No. 9,p. 3700-3718,2009年09月,研究論文(学術雑誌)
  • Spin State Dependence of Second Hyperpolarizabilities of Zethrenes,Vol. 1046,p. 15-+,2008年,研究論文(国際会議プロシーディングス)
  • Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: Effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings,Vol. 111,No. 37,p. 9102-9110,2007年09月,研究論文(学術雑誌)
  • Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: A new paradigm for nonlinear optics,Vol. 99,No. 3,2007年07月,研究論文(学術雑誌)
  • Strong two-photon absorption of singlet diradical hydrocarbons,Vol. 46,No. 19,p. 3544-3546,2007年,研究論文(学術雑誌)
  • Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ,Nakano M,Kishi R,Takebe A,Nate M,Takahashi H,Kubo T,Kamada K,Ohta K,Champagne B,Botek E,AIP Conference Proceedings,Vol. 2,No. 2,p. 102-+,2007年,研究論文(国際会議プロシーディングス)
  • Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ,Nakano M,Takebe A,Kishi R,Ohta S,Nate M,Kubo T,Kamada K,Ohta K,Champagne B,Botek E,Takahashi H,Furukawa S.-i,Morita Y,Nakasuji K,Chemical Physics Letters,Vol. 432,No. 4-6,p. 473-479,2006年12月,研究論文(学術雑誌)
  • Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes: Diradical character, charged state, and spin state dependences,Nakano M,Kishi R,Nakagawa N,Ohta S,Takahashi H,Furukawa S.-I,Kamada K,Ohta K,Champagne B,Botek E,Yamada S,Yamaguchi K,Journal of Physical Chemistry A,Vol. 110,No. 12,p. 4238-4243,2006年03月,研究論文(学術雑誌)
  • Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units,Vol. 418,No. 1-3,p. 142-147,2006年01月,研究論文(学術雑誌)
  • Second hyperpolarizability (γ) of singlet diradical system: Dependence of γ on the diradical character,Nakano M,Kishi R,Nitta T,Kubo T,Nakasuji K,Kamada K,Ohta K,Champagne B,Botek E,Yamaguchi K,Journal of Physical Chemistry A,Vol. 109,No. 5,p. 885-891,2005年02月,研究論文(学術雑誌)
  • Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system,Nakano M,Nitta T,Yamaguchi K,Champagne B,Botek E,Journal of Physical Chemistry A,Vol. 108,No. 18,p. 4105-4111,2004年05月,研究論文(学術雑誌)
  • Exciton migration dynamics in a dendritic molecule: Quantum master equation approach using ab initio molecular orbital configuration interaction method,Vol. 120,No. 5,p. 2359-2367,2004年02月,研究論文(学術雑誌)
  • Theoretical study on second hyperpolarizabilities of phenylacetylene dendrimer: Toward an understanding of structure-property relation in NLO responses of fractal antenna dendrimers,Vol. 124,No. 32,p. 9648-9655,2002年08月,研究論文(学術雑誌)
  • Characterization of Benzo[a]naphtho[2,3‐f]pentalene: Interrelation between Open‐shell and Antiaromatic Characters Governed by Mode of the Quinoidal Subunit and Molecular Symmetry,2021年04月16日,研究論文(学術雑誌)
  • Theoretical Study on Singlet Fission in Aromatic Diaza s-Indacene Dimers,2021年04月09日,研究論文(学術雑誌)
  • Stabilization of Charge-Transfer States in Pentacene Crystals and Its Role in Singlet Fission,Vol. 125,No. 4,p. 2264-2275,2021年02月04日,研究論文(学術雑誌)
  • Theoretical Study on Third-Order Nonlinear Optical Properties for One-Hole-Doped Diradicaloids,Vol. 6,No. 4,p. 3046-3059,2021年02月02日,研究論文(学術雑誌)
  • Monoradicals and Diradicals of Dibenzofluoreno[3,2-b]fluorene Isomers: Mechanisms of Electronic Delocalization,Vol. 142,No. 48,p. 20444-20455,2020年12月02日,研究論文(学術雑誌)
  • Front Cover: Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations (ChemPhotoChem 11/2020),Vol. 4,No. 11,p. 5230-5230,2020年11月
  • Cover Profile: Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations,Vol. 4,No. 11,p. 5234-5234,2020年11月,研究論文(学術雑誌)
  • Immobilization of CO 2 at Room Temperature Using the Specific Sub‐NM Space of 1D Uneven‐Structured C 60 Polymer Film,p. 2000156-2000156,2020年10月07日,研究論文(学術雑誌)
  • Vibronic coupling density analysis and quantum dynamics simulation for singlet fission in pentacene and its halogenated derivatives,Vol. 153,No. 13,p. 134302-134302,2020年10月07日,研究論文(学術雑誌)
  • Ultrafast Exciton Self‐Trapping and Delocalization in Cycloparaphenylenes: The Role of Excited‐State Symmetry in Electron‐Vibrational Coupling,Vol. 59,No. 39,p. 16989-16996,2020年09月21日,研究論文(学術雑誌)
  • Quantum design for singlet-fission-induced nonlinear optical systems: Effects of π-conjugation length and molecular packing of butterfly-shaped acenes,Vol. 153,No. 8,p. 084304-084304,2020年08月28日,研究論文(学術雑誌)
  • Theoretical Molecular Design of Phenanthrenes for Singlet Fission by Diazadibora-Substitution,Vol. 124,No. 34,p. 6778-6789,2020年08月27日,研究論文(学術雑誌)
  • Late-Stage Modification of Electronic Properties of Antiaromatic and Diradicaloid Indeno[1,2-b]fluorene Analogues via Sulfur Oxidation,Vol. 85,No. 16,p. 10846-10857,2020年08月21日,研究論文(学術雑誌)
  • Theoretical Study on Singlet Fission Dynamics in Sumanene-Fused Acene Dimers,2020年08月07日,研究論文(学術雑誌)
  • Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations,2020年07月14日,研究論文(学術雑誌)
  • Theoretical Study of Non-Markov Effects on Singlet Fission Dynamics of Model Pentacene Dimers Using the Second-Order Time-Convolutionless Quantum Master Equation Method,Vol. 124,No. 23,p. 12220-12229,2020年06月11日,研究論文(学術雑誌)
  • Molecular Design Principle for Efficient Singlet Fission Based on Diradical Characters and Exchange Integrals: Multiple Heteroatom Substitution Effect on Anthracenes,Vol. 124,No. 22,p. 11800-11809,2020年06月04日,研究論文(学術雑誌)
  • Diindenoanthracene Diradicaloids Enable Rational, Incremental Tuning of Their Singlet-Triplet Energy Gaps,Vol. 6,No. 6,p. 1353-1368,2020年06月,研究論文(学術雑誌)
  • Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity,Takuya Fujii,Yasutaka Kitagawa,Kazuki Ikenaga,Hayato Tada,Iori Era,Masayoshi Nakano,Magnetochemistry,Vol. 6,No. 1,2020年02月
  • Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids,Vol. 142,No. 3,p. 1548-1555,2020年01月22日,研究論文(学術雑誌)
  • Theoretical study on aromatic and open-shell characteristics of carbon nanobelts composed of indeno[1,2-b]fluorene units: dependence on the number of units and charge states,Vol. 10,No. 43,p. 25736-25745,2020年,研究論文(学術雑誌)
  • Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds,Vol. 11,No. 19,p. 5082-5088,2020年,研究論文(学術雑誌)
  • Singlet-Fission-Induced Enhancement of Third-Order Nonlinear Optical Properties of Pentacene Dimers,Vol. 4,No. 14,p. 16181-16190,2019年10月,研究論文(学術雑誌)
  • 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,Kenji Okada,Takayoshi Tonami,Takanori Nagami,Masayoshi Nakano,Journal of Physical Chemistry C,2019年05月,研究論文(学術雑誌)
  • 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,Kitagawa Y,Tada H,Era I,Fujii T,Ikenaga K,Nakano M,Molecules,Vol. 24,No. 10,2019年05月
  • Correlation between Slow Magnetic Relaxations and Molecular Structures of Dy(III) Complexes with <em>N</em><sub>5</sub><em>O</em><sub>4</sub> Nona-Coordination,Magnetochemistry,2019年04月
  • Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates,Nakano M,Okada K,Nagami T,Tonami T,Kishi R,Kitagawa Y,Molecules,Vol. 24,No. 3,2019年02月
  • Theoretical Study on the Effects of Environment around the Active Site on Ionization Potential in [2Fe-2S] Ferredoxin,Vol. 18,No. 5,p. 239-240,2019年,研究論文(学術雑誌)
  • Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation,Shin ichiro Kawano,Sae Kawada,Yasutaka Kitagawa,Rena Teramoto,Masayoshi Nakano,Kentaro Tanaka,Chemical Communications,Vol. 55,p. 2992-2995,2019年01月01日
  • 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,Konishi A,Okada Y,Kishi R,Nakano M,Yasuda M,Journal of the American Chemical Society,Vol. 141,No. 1,p. 560-571,2019年
  • Open-Shell Character Dependences of the Second Hyperpolarizability in Two-Dimensional Tetraradicaloids,Vol. 122,No. 14,p. 3680-3687,2018年04月12日,研究論文(学術雑誌)
  • Theoretical Study on Third-Order Nonlinear Optical Property of One-Dimensional Cyclic Thiazyl Radical Aggregates: Intermolecular Distance, Open-Shell Nature, and Spin State Dependences,Vol. 122,No. 12,p. 6779-6785,2018年03月29日,研究論文(学術雑誌)
  • Tunability of Open-Shell Character, Charge Asymmetry, and Third-Order Nonlinear Optical Properties of Covalently Linked (Hetero)Phenalenyl Dimers,Vol. 24,No. 8,p. 1913-1921,2018年02月06日,研究論文(学術雑誌)
  • 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,Vol. 37,No. 2,p. 172-175,2018年01月22日,研究論文(学術雑誌)
  • Quantum chemical design guidelines for absorption and emission color tuning of fac-Ir(ppy)3 complexes,Vol. 23,No. 3,2018年,研究論文(学術雑誌)
  • Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets,Dressler J.J,Teraoka M,Espejo G.L,Kishi R,Takamuku S,G{\'o}mez-Garc{\'i}a C.J,Zakharov L.N,Nakano M,Casado J,Haley M.M,Nature Chemistry,2018年
  • Theoretical Study on Open-Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π-Stacked Dimers Composed of Weak Open-Shell Antiaromatic Porphyrins,Fujiyoshi J.-Y,Tonami T,Yamane M,Okada K,Kishi R,Muhammad S,Al-Sehemi A.G,Nozawa R,Shinokubo H,Nakano M,ChemPhysChem,Vol. 19,No. 21,2018年,研究論文(学術雑誌)
  • Diradical Character Enhancement by Spacing: N-Heterocyclic Carbene Analogues of Müller's Hydrocarbon,Rottsch{\"a}fer D,Busch J,Neumann B,Stammler H.-G,van Gastel M,Kishi R,Nakano M,Ghadwal R.S,Chemistry - A European Journal,Vol. 24,No. 62,p. 16537-16542,2018年
  • Corrigendum to: Diradical Character and Second Hyperpolarizability of Alkaline Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands (European Journal of Inorganic Chemistry, (2018), 2018, 25, (2894-2899), 10.1002,Takamuku S,Nakano M,European Journal of Inorganic Chemistry,Vol. 2018,No. 43,2018年
  • Diradical Character and Second Hyperpolarizability of Alkaline Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands,Takamuku S,Nakano M,European Journal of Inorganic Chemistry,Vol. 2018,No. 25,p. 2894-2899,2018年
  • Benzonorcorrole Ni<sup>II</sup> Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion,Vol. 57,No. 8,p. 2209-2213,2018年,研究論文(学術雑誌)
  • Diradical Character and Second Hyperpolarizability of Alkaline Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands,Takamuku S,Nakano M,European Journal of Inorganic Chemistry,Vol. 2018,No. 25,2018年
  • Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current,Nagami T,Fujiyoshi J.-Y,Tonami T,Watanabe K.-I,Yamane M,Okada K,Kishi R,Nakano M,Champagne B,Li{\'e}geois V,Chemistry - A European Journal,2018年
  • Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings,Yamane M,Kishi R,Tonami T,Okada K,Nagami T,Kitagawa Y,Nakano M,Asian Journal of Organic Chemistry,2018年
  • Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: Asymmetric open-shell carbon nanotubes,Muhammad S,Nakano M,Al-Sehemi A.G,Irfan A,Chaudhry A.R,Tonami T,Ito S,Kishi R,Kitagawa Y,Nanoscale,Vol. 10,No. 35,p. 16499-16507,2018年
  • Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex,Vol. 136,p. 125-131,2017年11月,研究論文(学術雑誌)
  • Theoretical study on S-1 and T-1 states of homoleptic bis(dipyrrinato)zinc (II) model complex,Vol. 136,p. 113-116,2017年11月,研究論文(学術雑誌)
  • Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex,Vol. 136,p. 132-135,2017年11月,研究論文(学術雑誌)
  • Triaminotriborane(3): A Homocatenated Boron Chain Connected by B−B Multiple Bonds,Morisako S,Shang R,Yamamoto Y,Matsui H,Nakano M,Angewandte Chemie - International Edition,Vol. 56,No. 48,p. 15234-15240,2017年11月,研究論文(学術雑誌)
  • Synthesis of the Unknown Indeno[1,2-a]fluorene Regioisomer: Crystallographic Characterization of Its Dianion,Vol. 56,No. 48,p. 15363-15367,2017年11月,研究論文(学術雑誌)
  • Mechano-, thermo-, solvato-, and vapochromism in bis(acetato-κ<sup>1</sup>: O)[4′-(4-(diphenylamino)phenyl)](2,2′:6′,2′′-terpyridine-κ<sup>3</sup>N, N ′, N ′′)zinc(II) and its polymer,Tsukamoto T,Aoki R,Sakamoto R,Toyoda R,Shimada M,Hattori Y,Kitagawa Y,Nishibori E,Nakano M,Nishihara H,Chemical Communications,Vol. 53,No. 70,p. 9805-9808,2017年09月,研究論文(学術雑誌)
  • Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups,Vol. 6,No. 4,p. 506-513,2017年08月,研究論文(学術雑誌)
  • Generation of Aromatic (Dehydro) benzoannulene Dications Stabilized by Platinum Catecholate Complexes,Vol. 82,No. 7,p. 1052-1056,2017年07月,研究論文(学術雑誌)
  • Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals,Vol. 121,No. 21,p. 4171-4179,2017年06月,研究論文(学術雑誌)
  • Intramolecular Pancake Bonding in Helical Structures,Vol. 23,No. 31,p. 7474-7482,2017年06月,研究論文(学術雑誌)
  • Intramolecular Pancake Bonding in Helical Structures,Vol. 23,No. 31,p. 7474-7482,2017年06月,研究論文(学術雑誌)
  • A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability,Vol. 4,No. 5,p. 779-789,2017年05月,研究論文(学術雑誌)
  • Theoretical investigation of curved π-conjugated fullerene flakes: open-shell character, aromaticity, and third-order nonlinear optical property,Fukuda K,Fujiyoshi J.-Y,Minamida Y,Nagami T,Matsui H,Ito S,Kishi R,Kitagawa Y,Champagne B,Nakano M,Journal of Physical Organic Chemistry,Vol. 30,No. 4,2017年04月,研究論文(学術雑誌)
  • Origin of Solvent-independent Optical Property of Unsubstituted BODIPY Revisited,Vol. 46,No. 4,p. 536-538,2017年04月,研究論文(学術雑誌)
  • Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint,Vol. 375,No. 2,2017年04月
  • A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation,Vol. 53,No. 26,p. 3657-3660,2017年04月,研究論文(学術雑誌)
  • Singlet fission in pancake-bonded systems,Vol. 19,No. 8,p. 5737-5745,2017年02月,研究論文(学術雑誌)
  • Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids,Miyoshi H,Miki M,Hirano S,Shimizu A,Kishi R,Fukuda K,Shiomi D,Sato K,Takui T,Hisaki I,Nakano M,Tobe Y,Journal of Organic Chemistry,Vol. 82,No. 3,p. 1380-1388,2017年02月,研究論文(学術雑誌)
  • Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems,Vol. 121,No. 4,p. 861-873,2017年02月,研究論文(学術雑誌)
  • Impact of Diradical/Ionic Character on Third-Order Nonlinear Optical Property in Asymmetric Phenalenyl Dimers,Vol. 2,No. 6,p. 2084-2087,2017年02月,研究論文(学術雑誌)
  • A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation,Vol. 53,No. 26,p. 3657-3660,2017年,研究論文(学術雑誌)
  • Synthesis and Characterization of Dibenzo &ITa&IT,&ITf&IT pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character,Konishi A,Okada Y,Nakano M,Sugisaki K,Sato K,Takui T,Yasuda M,Journal of the American Chemical Society,Vol. 139,No. 43,p. 15284-15287,2017年,研究論文(学術雑誌)
  • Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives,Vol. 18,No. 1,p. 142-148,2017年01月,研究論文(学術雑誌)
  • Rational design of doubly-bridged chromophores for singlet fission and triplet-triplet annihilation,Vol. 7,No. 55,p. 34830-34845,2017年,研究論文(学術雑誌)
  • Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials,Vol. 8,No. 42,p. 17998-18020,2016年11月
  • Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures,Matsui H,Nagami T,Takamuku S,Ito S,Kitagawa Y,Nakano M,Molecules,Vol. 21,No. 11,2016年11月,研究論文(学術雑誌)
  • Theoretical study on the spin state and open-shell character dependences of the second hyperpolarizability in hydrogen chain models,Vol. 94,No. 4,2016年10月,研究論文(学術雑誌)
  • Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models: Relative Relaxation Factor Analysis,Vol. 120,No. 40,p. 22803-22815,2016年10月,研究論文(学術雑誌)
  • Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting,Ito S,Nagami T,Nakano M,Journal of Physical Chemistry Letters,Vol. 7,No. 19,p. 3925-3930,2016年10月,研究論文(学術雑誌)
  • Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds,Vol. 120,No. 34,p. 6838-6845,2016年09月,研究論文(学術雑誌)
  • A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs,Vol. 138,No. 38,p. 12648-12654,2016年09月,研究論文(学術雑誌)
  • Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals,Vol. 8,No. 8,p. 753-759,2016年08月,研究論文(学術雑誌)
  • Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems,Vol. 120,No. 31,p. 6236-6241,2016年08月,研究論文(学術雑誌)
  • Cover Image, Volume 6, Issue 2,Vol. 6,No. 2,2016年03月01日
  • Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives,Vol. 18,No. 9,p. 6420-6429,2016年03月,研究論文(学術雑誌)
  • 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),Matsui H,Fukuda K,Ito S,Nagami T,Nakano M,Journal of Physical Chemistry A,Vol. 120,No. 6,p. 948-955,2016年02月,研究論文(学術雑誌)
  • Biphenalenylidene: Isolation and Characterization of the Reactive Intermediate on the Decomposition Pathway of Phenalenyl Radical,Vol. 138,No. 7,p. 2399-2410,2016年02月,研究論文(学術雑誌)
  • A Puckered Singlet Cyclopentane-1,3-diyl: Detection of the Third Isomer in Homolysis,Vol. 22,No. 7,p. 2299-2306,2016年02月,研究論文(学術雑誌)
  • Third-Order Nonlinear Optical Properties of Asymmetric NonAlternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction,Vol. 120,No. 2,p. 1193-1207,2016年01月,研究論文(学術雑誌)
  • Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries,Vol. 138,No. 2,p. 479-482,2016年01月,研究論文(学術雑誌)
  • Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings,Vol. 22,No. 4,p. 1493-1500,2016年01月,研究論文(学術雑誌)
  • Density Analysis of Intra- and Intermolecular Vibronic Couplings toward Bath Engineering for Singlet Fission,Vol. 6,No. 24,p. 4972-4977,2015年12月,研究論文(学術雑誌)
  • Theoretical study on the second hyperpolarizabilities of one-dimensional heteronuclear transition-metal-metal bonded systems: Metal alignment effects,Vol. 640,p. 165-171,2015年11月,研究論文(学術雑誌)
  • Interplay between Open-Shell Character, Aromaticity, and Second Hyperpolarizabilities in Indenofluorenes,Vol. 119,No. 42,p. 10620-10627,2015年10月,研究論文(学術雑誌)
  • Push-Pull Type Oligo(N-annulated perylene)quinodimethanes: Chain Length and Solvent-Dependent Ground States and Physical Properties,Vol. 137,No. 26,p. 8572-8583,2015年07月,研究論文(学術雑誌)
  • Tetracyclopenta[def,jkl,pqr,vwx]tetraphenylene: A Potential Tetraradicaloid Hydrocarbon,Vol. 54,No. 7,p. 2090-2094,2015年02月,研究論文(学術雑誌)
  • Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical,Vol. 113,No. 3-4,p. 267-273,2015年02月,研究論文(学術雑誌)
  • Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems,Vol. 134,No. 3,2015年02月,研究論文(学術雑誌)
  • Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes,Vol. 17,No. 6,p. 4492-4504,2015年,研究論文(学術雑誌)
  • Theoretical Study on the Relationship between Diradical Character and Second Hyperpolarizabilities of Four-Membered-Ring Diradicals Involving Heavy Main-Group Elements,Vol. 21,No. 5,p. 2157-2164,2015年01月,研究論文(学術雑誌)
  • Theoretical Study on the Enhancement of the Second Hyperpolarizabilities of Si-, Ge-Disubstituted Quinodimethanes: Synergy Effects of Open-Shell Nature and Intramolecular Charge Transfer,Vol. 119,No. 2,p. 1188-1193,2015年01月,研究論文(学術雑誌)
  • Theoretical molecular design of heteroacenes for singlet fission: tuning the diradical character by modifying μ-conjugation length and aromaticity,Ito S,Nakano M,Journal of Physical Chemistry C,Vol. 119,No. 1,p. 148-157,2015年01月,研究論文(学術雑誌)
  • Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings,Vol. 17,No. 9,p. 6484-6494,2015年,研究論文(学術雑誌)
  • Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments,Vol. 17,No. 8,p. 5805-5816,2015年,研究論文(学術雑誌)
  • DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex,Vol. 2,No. 8,p. 771-779,2015年,研究論文(学術雑誌)
  • Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes,Vol. 17,No. 6,p. 4492-4504,2015年,研究論文(学術雑誌)
  • Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings,Vol. 17,No. 9,p. 6484-6494,2015年,研究論文(学術雑誌)
  • Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments,Vol. 17,No. 8,p. 5805-5816,2015年,研究論文(学術雑誌)
  • Theoretical Study on Diradical Characters and Nonlinear Optical Properties of 1,3-Diradical Compounds,Vol. 118,No. 45,p. 10837-10848,2014年11月,研究論文(学術雑誌)
  • A Density Functional Study on the pKa of Small Polyprotic Molecules,Vol. 114,No. 17,p. 1128-1134,2014年09月,研究論文(学術雑誌)
  • Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect,Vol. 53,No. 16,p. 8700-8707,2014年08月,研究論文(学術雑誌)
  • Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method,Vol. 113,No. 3-4,p. 319-326,2014年08月,研究論文(学術雑誌)
  • Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes,Vol. 608,p. 68-73,2014年07月
  • On the Induced- Fit Mechanism of Substrate- Enzyme Binding Structures of Nylon- Oligomer Hydrolase,Vol. 35,No. 16,p. 1240-1247,2014年06月,研究論文(学術雑誌)
  • Intramolecular charge transfer effects on the diradical character and second hyperpolarizabilities of open-shell singlet X-π-X (X = donor/acceptor) systems,Fukuda K,Nakano M,Journal of Physical Chemistry A,Vol. 118,No. 19,p. 3463-3471,2014年05月,研究論文(学術雑誌)
  • Anthenes: Model systems for understanding the edge state of graphene nanoribbons,Vol. 86,No. 4,p. 497-505,2014年04月,研究論文(学術雑誌)
  • Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains,Vol. 595,p. 220-225,2014年03月,研究論文(学術雑誌)
  • Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case,Vol. 47,No. 1,2014年01月,研究論文(学術雑誌)
  • Theoretical Study on the Electronic Structure and Third-Order Nonlinear Optical Properties of Open-Shell Quinoidal Oligothiophenes,Vol. 117,No. 41,p. 21498-21508,2013年10月,研究論文(学術雑誌)
  • Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents,Vol. 34,No. 27,p. 2345-2352,2013年10月,研究論文(学術雑誌)
  • Photochromic switching of diradical character: Design of efficient nonlinear optical switches,Vol. 4,No. 15,p. 2418-2422,2013年08月01日,研究論文(学術雑誌)
  • Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems,Vol. 579,p. 73-77,2013年07月,研究論文(学術雑誌)
  • Fundamental of Diradical-Character-Based Molecular Design for Singlet Fission,Vol. 4,No. 13,p. 2133-2137,2013年07月,研究論文(学術雑誌)
  • Signature of singlet open-shell character on the optically allowed singlet excitation energy and singlet-triplet energy gap,Vol. 117,No. 9,p. 2000-2006,2013年03月07日,研究論文(学術雑誌)
  • Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes,Vol. 113,No. 4,p. 592-598,2013年02月15日,研究論文(学術雑誌)
  • Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters,Vol. 113,No. 3,p. 348-355,2013年02月,研究論文(学術雑誌)
  • Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory,Vol. 113,No. 3,p. 252-256,2013年02月,研究論文(学術雑誌)
  • Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes,Vol. 113,No. 4,p. 585-591,2013年02月,研究論文(学術雑誌)
  • Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes,Vol. 113,No. 4,p. 605-611,2013年02月,研究論文(学術雑誌)
  • Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds,Vol. 585,p. 112-116,2013年,研究論文(学術雑誌)
  • Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level,Vol. 135,No. 4,p. 1430-1437,2013年01月,研究論文(学術雑誌)
  • Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives,Vol. 585,p. 201-206,2013年,研究論文(学術雑誌)
  • Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems,Vol. 19,No. 5,p. 1677-1685,2013年01月,研究論文(学術雑誌)
  • Indeno[2,1-b]fluorene: A 20-π-electron hydrocarbon with very low-energy light absorption,Shimizu A,Kishi R,Nakano M,Shiomi D,Sato K,Takui T,Hisaki I,Miyata M,Tobe Y,Angewandte Chemie - International Edition,Vol. 52,No. 23,p. 6076-6079,2013年,研究論文(学術雑誌)
  • Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor,Vol. 135,No. 1,p. 232-241,2013年01月,研究論文(学術雑誌)
  • Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes,Vol. 570,p. 75-79,2013年,研究論文(学術雑誌)
  • Challenging compounds for calculating hyperpolarizabilities: P-quinodimethane derivatives,Vol. 117,No. 22,p. 4709-4715,2013年,研究論文(学術雑誌)
  • A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach,Vol. 42,No. 42,p. 15053-15062,2013年,研究論文(学術雑誌)
  • Computational strategies for nonlinear optical properties of carbon nano-systems,Muhammad S,Nakano M,Nanoscience and Computational Chemistry: Research Progress,p. 309-332,2013年
  • The Odd Electron Density Is the Guide toward Achieving Organic Molecules with Gigantic Third-Order Nonlinear Optical Responses,Vol. 3,No. 22,p. 3338-3342,2012年11月,研究論文(学術雑誌)
  • Theoretical Study of Singlet Fission in Oligorylenes,Vol. 3,No. 18,p. 2719-2723,2012年09月,研究論文(学術雑誌)
  • Diradical character based design for singlet fission of condensed-ring systems with 4 n πelectrons,Ito S,Minami T,Nakano M,Journal of Physical Chemistry C,Vol. 116,No. 37,p. 19729-19736,2012年09月,研究論文(学術雑誌)
  • Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes,Vol. 116,No. 33,p. 17787-17795,2012年08月,研究論文(学術雑誌)
  • Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives,Vol. 235,p. 29-34,2012年05月,研究論文(学術雑誌)
  • Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital - Quantum Master Equation Method,Vol. 116,No. 17,p. 4371-4380,2012年05月,研究論文(学術雑誌)
  • Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties,Vol. 116,No. 5,p. 1417-1424,2012年02月,研究論文(学術雑誌)
  • Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems,Fukui H,Nakano M,Champagne B,Chemical Physics Letters,Vol. 527,p. 11-15,2012年02月,研究論文(学術雑誌)
  • Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems,Vol. 523,p. 60-64,2012年01月,研究論文(学術雑誌)
  • Spin Polarization and Third-Order Nonlinear Optical Properties of Open-Shell Singlet Graphene Nanoflakes,Vol. 1504,p. 392-398,2012年,研究論文(国際会議プロシーディングス)
  • Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar's Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations,Vol. 1504,p. 399-405,2012年,研究論文(国際会議プロシーディングス)
  • Singlet open-shell character of conjugated Kekulé molecules,Kubo T,Aoba M,Shimizu A,Hirao Y,Matsumoto K,Kurata H,Nakano M,AIP Conference Proceedings,Vol. 1504,p. 883-886,2012年,研究論文(国際会議プロシーディングス)
  • Theoretical Aspects on the Evaluation and Interpretation of the Third-Order Nonlinear Optical Properties of Diradical Compounds,Vol. 1504,p. 844-847,2012年,研究論文(国際会議プロシーディングス)
  • Second Hyperpolarizabilities of Singlet Diradical Compounds and their Radical Ions,Vol. 1504,p. 852-855,2012年,研究論文(国際会議プロシーディングス)
  • Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two-Mode Circular-Polarized Laser Field,Vol. 1504,p. 691-694,2012年,研究論文(国際会議プロシーディングス)
  • One- and Two-Photon Absorptions in Open-Shell Singlet Systems,Vol. 1504,p. 136-142,2012年,研究論文(国際会議プロシーディングス)
  • Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems,Vol. 1504,p. 651-654,2012年,研究論文(国際会議プロシーディングス)
  • Full configuration interaction calculations of the second hyperpolarizabilities of the H-4 model compound: Summation-over-states analysis and interplay with diradical characters,Vol. 136,No. 2,2012年01月,研究論文(学術雑誌)
  • Electron Donor Solvent Effects on the (Hyper) Polarizabilities of a Solute Presenting Singlet Diradical Character,Vol. 1504,p. 899-902,2012年,研究論文(国際会議プロシーディングス)
  • Broken-Symmetry MO-CI Quantum Master Equation Approach to Exciton Dynamics in Open-Shell Singlet Systems,Vol. 1504,p. 875-878,2012年,研究論文(国際会議プロシーディングス)
  • Experimental consideration of covalent-bonding interactions in stacks of singlet biradicals having Kekulé structures,Shimizu A,Nakano M,Hirao Y,Kubo T,Journal of Physical Organic Chemistry,Vol. 24,No. 10,p. 876-882,2011年10月
  • Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals,Vol. 115,No. 31,p. 8767-8777,2011年08月,研究論文(学術雑誌)
  • Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal-Metal Multiple Bonds,Vol. 2,No. 16,p. 2063-2066,2011年08月,研究論文(学術雑誌)
  • Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C-60 Model Complex,Vol. 2,No. 14,p. 1725-1730,2011年07月,研究論文(学術雑誌)
  • Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units,Vol. 12,No. 9,p. 1697-1707,2011年06月,研究論文(学術雑誌)
  • The QM/MM-ER Studies for the Origin of the Antioxidative Properties of MCI-186 in Aqueous Solutions,Vol. 111,No. 7-8,p. 1748-1762,2011年06月,研究論文(学術雑誌)
  • Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems,Vol. 115,No. 15,p. 3565-3575,2011年04月,研究論文(学術雑誌)
  • Energetic Origin of Proton Affinity to the Air/Water Interface,Vol. 115,No. 16,p. 4745-4751,2011年04月,研究論文(学術雑誌)
  • Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands,Vol. 115,No. 6,p. 1117-1124,2011年02月,研究論文(学術雑誌)
  • ChemInform Abstract: Experimental Consideration of Covalent Bonding Interactions in Stacks of Singlet Biradicals Having Kekule Structures,Akihiro Shimizu,Masayoshi Nakano,Yasukazu Hirao,Takashi Kubo,ChemInform,Wiley-Blackwell,Vol. 43,No. 2,2011年
  • Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity,Vol. 13,No. 46,p. 20575-20583,2011年,研究論文(学術雑誌)
  • Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper) polarizabilities in p-quinodimethane models,Vol. 501,No. 1-3,p. 140-145,2010年12月,研究論文(学術雑誌)
  • Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules,Vol. 133,No. 15,2010年10月,研究論文(学術雑誌)
  • Alternating covalent bonding interactions in a one-dimensional chain of a phenalenyl-based singlet biradical molecule having kekulé structures,Shimizu A,Kubo T,Uruichi M,Yakushi K,Nakano M,Shiomi D,Sato K,Takui T,Hirao Y,Matsumoto K,Kurata H,Morita Y,Nakasuji K,Journal of the American Chemical Society,Vol. 132,No. 41,p. 14421-14428,2010年10月,研究論文(学術雑誌)
  • Synthesis and characterization of teranthene: A singlet biradical polycyclic aromatic hydrocarbon having kekulé structures,Konishi A,Hirao Y,Nakano M,Shimizu A,Botek E,Champagne B,Shiomi D,Sato K,Takui T,Matsumoto K,Kurata H,Kubo T,Journal of the American Chemical Society,Vol. 132,No. 32,p. 11021-11023,2010年08月,研究論文(学術雑誌)
  • Exciton Recurrence Motion in Double-Ring Molecular Aggregates Induced by Two-Mode Circular-Polarized Laser Field,Vol. 114,No. 13,p. 6067-6076,2010年04月,研究論文(学術雑誌)
  • The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model,Vol. 6,No. 3,p. 647-661,2010年03月,研究論文(学術雑誌)
  • Development of a Quantum Chemical Method Combined with a Theory of Solutions—Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations,Takahashi H,Matubayasi N,Nakano M,Advances in Quantum Chemistry,Vol. 59,No. C,p. 283-351,2010年,論文集(書籍)内論文
  • Chemistry of Phenalenyl-based Delocalized Singlet Biradicals,Vol. 68,No. 1,p. 64-74,2010年01月,研究論文(学術雑誌)
  • Control of third-order nonlinear optical properties of singlet diradical square planar metal complexes involving o-semiquinonato type ligands,Vol. 159,No. 21-22,p. 2416-2418,2009年11月,研究論文(学術雑誌)
  • Ab initio MO-CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates,Vol. 159,No. 21-22,p. 2194-2197,2009年11月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character,Vol. 480,No. 4-6,p. 278-283,2009年10月,研究論文(学術雑誌)
  • Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water,Vol. 46,No. 3,p. 781-794,2009年10月,研究論文(学術雑誌)
  • Remarkable two-photon absorption in open-shell singlet systems,Vol. 131,No. 11,2009年09月,研究論文(学術雑誌)
  • Electron donor solvent effects on the (hyepr)polarizabilities of a singlet diradical molecule involving a boron atom (vol 477, pg 309, 2009),Vol. 479,No. 1-3,p. 171-171,2009年09月
  • Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect,Vol. 477,No. 4-6,p. 355-359,2009年08月,研究論文(学術雑誌)
  • Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom,Vol. 477,No. 4-6,p. 309-314,2009年08月,研究論文(学術雑誌)
  • Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals,Akihiro Shimizu,Mikio Uruichi,Kyuya Yakushi,Hiroyuki Matsuzaki,Hiroshi Okamoto,Masayoshi Nakano,Yasukazu Hirao,Kouzou Matsumoto,Hiroyuki Kurata,Takashi Kubo,Angewandte Chemie,Wiley-Blackwell,Vol. 121,No. 30,2009年07月
  • Quantum dynamic simulations for single molecular magnets using anisotropic spin models,Vol. 28,No. 9-10,p. 2092-2096,2009年06月,研究論文(学術雑誌)
  • Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach,Vol. 113,No. 18,p. 5455-5462,2009年05月,研究論文(学術雑誌)
  • Quantum Master Equation Approach to Exciton Recurrence Motion in Ring-Shaped Aggregate Complexes Induced by Linear- and Circular-Polarized Laser Fields,Vol. 113,No. 8,p. 3332-3338,2009年02月,研究論文(学術雑誌)
  • Third-Order Nonlinear Optical Properties of Open-Shell Systems: Diradical Character and Spin State Dependences,Vol. 1108,p. 43-+,2009年,研究論文(国際会議プロシーディングス)
  • Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals,Vol. 48,No. 30,p. 5482-5486,2009年,研究論文(学術雑誌)
  • Quantum Master Equation Approach to Exciton Recurrence Motion in a Ring-Shaped Aggregate Complex Induced by Circular-Polarized Laser Field,Vol. 1148,p. 330-333,2009年,研究論文(国際会議プロシーディングス)
  • Theoretical study on open-shell nonlinear optical molecular systems and a development of a novel computational scheme of exciton dynamics,Nakano M,Kishi R,Fukui H,Minami T,Nagai H,Yoneda K,Bonness S,Takahashi H,International Journal of Nanoscience,Vol. 8,No. 1-2,p. 123-129,2009年
  • A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility,Vol. 1148,p. 338-341,2009年,研究論文(国際会議プロシーディングス)
  • Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states,Vol. 467,No. 1-3,p. 120-125,2008年12月,研究論文(学術雑誌)
  • 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,Vol. 129,No. 20,2008年11月,研究論文(学術雑誌)
  • Exciton Dynamics of Molecular Aggregate Systems Composed of Triangular Lattice Units: Structural Dependence of Exciton Migration and Recurrence,Vol. 112,No. 42,p. 16675-16681,2008年10月,研究論文(学術雑誌)
  • Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands,Vol. 112,No. 36,p. 8423-8429,2008年09月,研究論文(学術雑誌)
  • A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach,Vol. 460,No. 1-3,p. 370-374,2008年07月,研究論文(学術雑誌)
  • Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study,Vol. 128,No. 24,2008年06月,研究論文(学術雑誌)
  • Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method,Vol. 456,No. 4-6,p. 176-180,2008年05月,研究論文(学術雑誌)
  • Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer,Vol. 454,No. 1-3,p. 97-104,2008年03月,研究論文(学術雑誌)
  • Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones,Vol. 454,No. 1-3,p. 91-96,2008年03月,研究論文(学術雑誌)
  • 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,Vol. 128,No. 6,2008年02月,研究論文(学術雑誌)
  • Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect,Vol. 451,No. 1-3,p. 111-115,2008年01月,研究論文(学術雑誌)
  • Computation of the Reduction Free Energy of Coenzyme in Water: A Novel Approach within the Framework of the QM/MM-ER Method,Vol. 1046,p. 56-59,2008年,研究論文(国際会議プロシーディングス)
  • Molecular orientation effects on two-photon absorption spectra of dimer systems,Vol. 448,No. 1-3,p. 99-105,2007年11月,研究論文(学術雑誌)
  • Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems,Vol. 3,No. 5,p. 1699-1707,2007年09月,研究論文(学術雑誌)
  • Non-equilibrium molecular dynamics simulation study on permeation phenomena of LJ particles in slit-shaped membranes with periodic belt-like heterogeneous surfaces,Vol. 257,No. 2,p. 190-194,2007年08月,研究論文(学術雑誌)
  • Molecular simulation study on adsorption of methanol/water mixtures in mesoporous silicas modified pore surface silylation,Vol. 257,No. 2,p. 212-216,2007年08月,研究論文(学術雑誌)
  • First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems,Vol. 443,No. 1-3,p. 95-101,2007年07月,研究論文(学術雑誌)
  • Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: Diradical character and spin multiplicity dependences,Vol. 111,No. 18,p. 3633-3641,2007年05月,研究論文(学術雑誌)
  • 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,Vol. 126,No. 8,2007年02月,研究論文(学術雑誌)
  • Multi-scale simulations for materials and life sciences,Vol. 2,p. 285-+,2007年,研究論文(国際会議プロシーディングス)
  • Synthesis and characterization of acetylene-linked bisphenalenyl and metallic-like Behavior in its charge-transfer complex,Vol. 2,No. 11,p. 1370-1379,2007年,研究論文(学術雑誌)
  • Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure,Kubo T,Shimizu A,Uruichi M,Yakushi K,Nakano M,Shiomi D,Sato K,Takui T,Morita Y,Nakasuji K,Organic Letters,Vol. 9,No. 1,p. 81-84,2007年01月,研究論文(学術雑誌)
  • Multi-scale simulations for materials and life sciences,Vol. 963,No. 1,p. 350-+,2007年,研究論文(国際会議プロシーディングス)
  • Multi-scale simulations for materials and life sciences,Vol. 963,No. 2,p. 350-+,2007年,研究論文(国際会議プロシーディングス)
  • Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation,Vol. 111,No. 3,p. 581-588,2007年01月,研究論文(学術雑誌)
  • Exciton recurrence motion in aggregate systems in the presence of quantized optical fields,Vol. 125,No. 23,2006年12月,研究論文(学術雑誌)
  • Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification,Vol. 429,No. 1-3,p. 174-179,2006年09月,研究論文(学術雑誌)
  • Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character,Vol. 125,No. 7,2006年08月,研究論文(学術雑誌)
  • Monte Carlo wavefunction approach to the dissipative quantum-phase dynamics of two-component Bose-Einstein condensates,Vol. 38,No. 3,p. 523-532,2006年06月,研究論文(学術雑誌)
  • N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity,Vol. 106,No. 5,p. 1052-1075,2006年04月
  • Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods,Vol. 156,No. 5-6,p. 375-378,2006年03月,研究論文(学術雑誌)
  • Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge,Ohta S,Nakano M,Kubo T,Kamada K,Ohta K,Kishi R,Nakagawa N,Champagne B,Botek E,Umezaki S.-Y,Takebe A,Takahashi H,Furukawa S.-I,Morita Y,Nakasuji K,Yamaguchi K,Chemical Physics Letters,Vol. 420,No. 4-6,p. 432-437,2006年03月,研究論文(学術雑誌)
  • Quantum dynamics of exciton recurrence motion in dendritic molecular aggregates,Vol. 178,No. 2-3,p. 264-270,2006年03月,研究論文(学術雑誌)
  • Monte Carlo wavefunction approach to the exciton dynamics of molecular aggregates with exciton-phonon coupling,Vol. 419,No. 1-3,p. 70-74,2006年02月,研究論文(学術雑誌)
  • A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution,Vol. 419,No. 1-3,p. 240-244,2006年02月,研究論文(学術雑誌)
  • A novel quantum chemical approach to the free energy calculation for the one-electron reduction of coenzyme in solution and biological system,Vol. 7A-B,p. 1533-1535,2006年,研究論文(国際会議プロシーディングス)
  • Molecular simulation study on adsorption of methanol/water mixed gases in mesoporous silicas with surface modification,Vol. 32,No. 1,p. 18-24,2006年01月,研究論文(学術雑誌)
  • Intermolecular interaction effects on second hyperpolarizabilities of clusters including charged species,Nakano M,Kishi R,Nakagawa N,Ohta S,Takahashi H,Furukawa S.-I,Journal of Computational Methods in Sciences and Engineering,Vol. 6,No. 1-4,p. 211-222,2006年
  • Quantum-phase dynamics of two-component Bose-Einstein condensates: Collapse-revival of macroscopic superposition states,Vol. 370,No. 1-4,p. 110-120,2005年12月,研究論文(学術雑誌)
  • Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices,Vol. 105,No. 6,p. 615-627,2005年12月,研究論文(学術雑誌)
  • A molecular simulation study on adsorption of acetone/water in mesoporous silicas modified by pore surface silylation,Vol. 38,No. 12,p. 999-1007,2005年12月,研究論文(学術雑誌)
  • Formulation of master equation approach involving spin-phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers,Vol. 24,No. 16-17,p. 2653-2657,2005年11月,研究論文(学術雑誌)
  • Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with a π-conjugated bridge,Kishi R,Nakano M,Yamada S,Kamada K,Ohta K,Nitta T,Yamaguchi K,Synthetic Metals,Vol. 154,No. 1-3,p. 181-184,2005年09月,研究論文(学術雑誌)
  • A proposal of spin- and charge-modulated open-shell nonlinear optical systems,Vol. 154,No. 1-3,p. 309-312,2005年09月,研究論文(学術雑誌)
  • Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations,Champagne B,Botek E,Quinet O,Nakano M,Kishi R,Nitta T,Yamaguchi K,Chemical Physics Letters,Vol. 407,No. 4-6,p. 372-378,2005年05月,研究論文(学術雑誌)
  • Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems,Vol. 109,No. 16,p. 7631-7636,2005年04月,研究論文(学術雑誌)
  • Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction,Nakano M,Kishi R,Nitta T,Champagne B,Botek E,Yamaguchi K,International Journal of Quantum Chemistry,Vol. 102,No. 5,p. 702-710,2005年04月,研究論文(学術雑誌)
  • Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: core monomer effects and possibility of energy transport control,Vol. 111,No. 4,p. 359-366,2005年03月,研究論文(学術雑誌)
  • Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π -conjugated systems,Champagne B,Botek E,Nakano M,Nitta T,Yamaguchi K,Journal of Chemical Physics,Vol. 122,No. 11,2005年03月,研究論文(学術雑誌)
  • Open-shell organic molecules electric, optical, and magnetic properties,Vol. 4A-4B,p. 1146-1147,2005年,研究論文(国際会議プロシーディングス)
  • Quantum chemical calculations of third-order nonlinear optical properties for organic open-shell systems: Nitronyl nitroxide radicals and several pi-conjugated systems having unique structures.,Vol. 4A-4B,p. 1158-1161,2005年,研究論文(国際会議プロシーディングス)
  • Free energy calculation for the reaction that proceeds via singlet biradical transition state: Dehydration reaction of alcohol in hot water,Vol. 4A-4B,p. 1167-1171,2005年,研究論文(国際会議プロシーディングス)
  • Theoretical study on second hyperpolarizabilities of diradical systems,Nakano M,Kishi R,Nakagawa N,Nitta T,Kubo T,Nakasuji K,Kamada K,Ohta K,Champagne B,Botek E,Yamaguchi K,Nonlinear Optics Quantum Optics,Vol. 34,No. 1-4 SPEC. ISS.,p. 29-32,2005年
  • Theoretical study on open-shell nonlinear optical systems,Vol. 846,p. 13-24,2005年,研究論文(国際会議プロシーディングス)
  • Theoretical study on nonlinear optical (NLO) properties of modified DNA bases,Yamada S,Nakano M,Kishib R,Nitta T,Yamaguchi K,Nonlinear Optics Quantum Optics,Vol. 34,No. 1-4 SPEC. ISS.,p. 115-119,2005年
  • Synthesis, intermolecular interaction, and semiconductive behavior of a delocalized singlet biradical hydrocarbon,Vol. 44,No. 40,p. 6564-6568,2005年,研究論文(学術雑誌)
  • Spin state dependence of second hyperpolarizabilities of diradical molecules,Kishi R,Nakano M,Nakagawa N,Nitta T,Kamada K,Ohta K,Champagne B,Botek E,Yamaguchi K,Nonlinear Optics Quantum Optics,Vol. 34,No. 1-4 SPEC. ISS.,p. 33-36,2005年
  • A novel control scheme of second hyperpolarizabilities for azulene derivatives,Nakagawa N,Kishi R,Nakano M,Nitta T,Kubo T,Nakasuji K,Kamada K,Ohta K,Yamaguchi K,Nonlinear Optics Quantum Optics,Vol. 34,No. 1-4 SPEC. ISS.,p. 37-40,2005年
  • Theoretical study on the second hyperpolarizability (γ) of a homogeneous molecule in the bond dissociation process: Enhancement of γ in the intermediate correlation regime,Nakano M,Yamada S,Kishi R,Takahata M,Nitta T,Yamaguchi K,Journal of Nonlinear Optical Physics and Materials,Vol. 13,No. 3-4,p. 411-416,2004年12月,研究論文(学術雑誌)
  • Ab initio study on nonlinear optical properties for small dendritic molecules,Vol. 13,No. 3-4,p. 417-422,2004年12月,研究論文(学術雑誌)
  • Second-order Monte Carlo wave-function approach to the relaxation effects on ringing revivals in a molecular system interacting with a strongly squeezed coherent field,Vol. 70,No. 3,2004年09月,研究論文(学術雑誌)
  • Quantum-phase dynamics of molecular systems interacting with a two-mode squeezed vacuum field: Detuning effects,Vol. 99,No. 4,p. 421-430,2004年09月,研究論文(学術雑誌)
  • Structure-property relation in two-photon absorption for symmetric molecules involving diacetylene π-conjugated bridge,Kishi R,Nakano M,Yamada S,Kamada K,Ohta K,Nitta T,Yamaguchi K,Chemical Physics Letters,Vol. 393,No. 4-6,p. 437-441,2004年08月,研究論文(学術雑誌)
  • Theoretical study on static second hyperpolarizabilities for several π-conjugated systems including nitrogen atoms: Effects of charged defects and extension of π-conjugation,Yamada S,Nakano M,Takahata M,Kishi R,Nitta T,Yamaguchi K,Journal of Physical Chemistry A,Vol. 108,No. 18,p. 4151-4155,2004年05月,研究論文(学術雑誌)
  • Third-order nonlinear optical responses of molecules in the intermediate and strong correlation regime: Variation of second hyperpolarizability in the bond dissociation,Nakano M,Yamada S,Yamaguchi K,Journal of Computational Methods in Sciences and Engineering,Vol. 4,No. 4,p. 677-701,2004年
  • Monte Carlo wave-function approach to the quantum-phase dynamics of a dissipative molecular system interacting with a single-mode amplitude-squeezed field,Vol. 119,No. 23,p. 12106-12118,2003年12月,研究論文(学術雑誌)
  • One- and two-exciton migration dynamics of a dendritic molecular aggregate,Vol. 95,No. 4-5,p. 472-478,2003年11月,研究論文(学術雑誌)
  • Monte Carlo wave function (MCWF) approach to dissipative quantum systems interacting with a single-mode quantized field,Vol. 95,No. 4-5,p. 461-471,2003年11月,研究論文(学術雑誌)
  • Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems,Vol. 24,No. 6,p. 864-880,2003年06月20日,研究論文(国際会議プロシーディングス)
  • Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems,Vol. 24,No. 6,p. 864-880,2003年06月,研究論文(学術雑誌)
  • Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of π-π stacking dimers,Nakano M,Yamada S,Takahata M,Yamaguchi K,Journal of Physical Chemistry A,Vol. 107,No. 20,p. 4157-4164,2003年05月,研究論文(学術雑誌)
  • Theoretical study on the structural dependency of the exciton migration of a denritic molecular aggregate,Vol. 137,No. 1-3,p. 875-876,2003年04月,研究論文(学術雑誌)
  • Remarkable enhancement of two-photon absorption in cation molecules,Vol. 137,No. 1-3,p. 1391-1392,2003年04月,研究論文(学術雑誌)
  • Intermolecular-interaction effects on the quantum dynamics of dimers interacting with a two-mode squeezed vacuum field,Vol. 137,No. 1-3,p. 1379-1380,2003年04月,研究論文(学術雑誌)
  • Nonlinear optical properties of several pi-conjugated systems including nitrogen atoms,p. 277-281,2003年,研究論文(国際会議プロシーディングス)
  • Second hyperpolarizabilities of molecular aggregates: Intermolecular orbital-interaction and spin-configuration effects,p. 171-175,2003年,研究論文(国際会議プロシーディングス)
  • Theoretical study of exciton-exciton correlation effect on exciton migration in molecular aggregate,p. 339-343,2003年,研究論文(国際会議プロシーディングス)
  • Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed vacuum field: coexistence of quantum and thermal features,Vol. 286,No. 2-3,p. 257-266,2003年01月,研究論文(学術雑誌)
  • Intermolecular-interaction effects on quantum-phase dynamics of dimer systems interacting with a two-mode squeezed vacuum field,Vol. 117,No. 21,p. 9671-9687,2002年12月,研究論文(学術雑誌)
  • Mechanism of exciton migration of dendritic molecular aggregate: a master equation approach including weak exciton-phonon coupling,Vol. 363,No. 5-6,p. 422-428,2002年09月,研究論文(学術雑誌)
  • Quantum-phase dynamics of dimer systems interacting with a two-mode squeezed coherent field,Vol. 116,No. 23,p. 10069-10082,2002年06月,研究論文(学術雑誌)
  • A new strategy of enhancing two-photon absorption in conjugated molecules: introduction of charged defects,Vol. 358,No. 5-6,p. 435-441,2002年06月,研究論文(学術雑誌)
  • Density analysis of imaginary part of γ related to two-photon absorption,Nakano M,Fujita H,Takahata M,Yamaguchi K,Chemical Physics Letters,Vol. 356,No. 5-6,p. 462-468,2002年04月,研究論文(学術雑誌)
  • Theoretical study of exciton-exciton correlation effect on exciton migration in molecular aggregate,Vol. 1,No. 5-6,p. 713-717,2002年,研究論文(国際会議プロシーディングス)
  • Nonlinear optical properties of several pi-conjugated systems including nitrogen atoms,Vol. 1,No. 5-6,p. 651-655,2002年,研究論文(国際会議プロシーディングス)
  • Second hyperpolarizabilities of molecular aggregates: Intermolecular orbital-interaction and spin-configuration effects,Vol. 1,No. 5-6,p. 545-549,2002年,研究論文(国際会議プロシーディングス)
  • Laser ablation at 308 nm for the mixture target of 3,4,9,10-perylenetetracarboxylic dianhydride with Co powder - remarkable enhancement on elimination efficiency of anhydride groups,Vol. 145,No. 3,p. 165-171,2001年12月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of fractal- and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers,Vol. 115,No. 14,p. 6780-6784,2001年10月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of dendritic molecular aggregates: Effects of fractal architecture,Vol. 84,No. 6,p. 649-659,2001年09月,研究論文(学術雑誌)
  • Theoretical study on quantum dynamics of bose system interacting with photon field,Vol. 84,No. 4,p. 401-408,2001年09月,研究論文(学術雑誌)
  • Quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field: The difference between one- and two-exciton models,Vol. 84,No. 5,p. 530-545,2001年09月,研究論文(学術雑誌)
  • Quantum-phase and information-entropy dynamics of a molecular system interacting with a two-mode squeezed coherent field,Vol. 64,No. 3,2001年09月,研究論文(学術雑誌)
  • Size-dependency of polarizabilities of fractal- and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers,Vol. 115,No. 2,p. 1052-1059,2001年07月,研究論文(学術雑誌)
  • Polarizabilities (α) of dendritic molecular aggregates: Visualization of intermolecular-interaction and damping effects on α,Nakano M,Takahata M,Fujita H,Kiribayashi S,Yamaguchi K,Journal of Physical Chemistry A,Vol. 105,No. 22,p. 5473-5478,2001年06月,研究論文(学術雑誌)
  • Theoretical study on the off-resonant polarizabilities of linear, square-lattice and dendritic molecular aggregates,Vol. 121,No. 1-3,p. 1263-1264,2001年03月,研究論文(学術雑誌)
  • Theoretical study on the near-resonant second hyperpolarizability (γ) of a dendritic molecular aggregate: The spatial contribution of intermolecular-interaction and relaxation to γ,Fujita H,Nakano M,Takahata M,Kiribayashi S,Yamaguchi K,Synthetic Metals,Vol. 121,No. 1-3,p. 1265-1266,2001年03月,研究論文(学術雑誌)
  • Theoretical design of organo-magnetic conducting crystal,Vol. 121,No. 1-3,p. 1826-1827,2001年03月,研究論文(学術雑誌)
  • Quantum-phase and Information-entropy dynamics of molecular dimers and trimers interacting with quantized fields,Vol. 121,No. 1-3,p. 1473-1474,2001年03月,研究論文(学術雑誌)
  • Theoretical study on the polarizabilities of two-dimensionally-grown dendritic molecular aggregates: the artichitecture- and size-dependency,Vol. 371,p. 215-218,2001年,研究論文(学術雑誌)
  • Theoretical study on near-resonant third-order nonlinear optical properties (γ) of dendritic molecular aggregates: Intermolecular-interaction and relaxation effects on γ,Fujita H,Nakano M,Takahata M,Kiribayashi S,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals,Vol. 371,p. 261-264,2001年,研究論文(学術雑誌)
  • Exciton migration dynamics of D58-like dendritic molecular aggregate,Vol. 371,p. 345-348,2001年,研究論文(学術雑誌)
  • Intermolecular-interaction effects on quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field,Vol. 324,No. 4,p. 289-300,2000年07月,研究論文(学術雑誌)
  • Exciton migration dynamics in a dendritic molecular aggregate,Vol. 323,No. 3-4,p. 249-256,2000年06月,研究論文(学術雑誌)
  • On the second hyperpolarizabilities γ of three charged states of tetrathiapentalene and tetrathiafulvalene: A γ density analysis,Nakano M,Yamada S,Yamaguchi K,Chemical Physics Letters,Vol. 321,No. 5-6,p. 491-497,2000年05月,研究論文(学術雑誌)
  • Quantum-phase and information-entropy dynamics of a two-state molecular system interacting with strongly amplitude- and phase-squeezed fields,Vol. 112,No. 6,p. 2769-2780,2000年02月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of dendritic molecular aggregates: Effects of aggregate architecture,Takahata M,Fujita H,Nakano M,Kiribayashi S,Nagao H,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics,Vol. 26,No. 1-3,p. 177-183,2000年
  • Structure-property correlation of the second hyperpolarizability and visulalization of its spatial contribution: Application to three charged states of tetrathiapentalene,Nakano M,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics,Vol. 26,No. 1-3,p. 51-58,2000年
  • Spatial contribution of exciton generation to the second hyperpolarizability of a dendritic molecular aggregate,Fujita H,Takahata M,Nakano M,Kiribayashi S,Nagao H,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics,Vol. 26,No. 1-3,p. 185-192,2000年
  • Polarizabilities of dendritic molecular aggregates: Contribution of exciton generation,Vol. 342,p. 303-308,2000年,研究論文(学術雑誌)
  • Exciton migration pathways in dendritic molecular aggregates,Vol. 342,p. 297-302,2000年,研究論文(学術雑誌)
  • Exciton dynamics in model dendrimers,Nagao H,Nakano M,Kamada K,Ohta K,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics,Vol. 26,No. 1-3,p. 193-200,2000年
  • Exciton condensate in model dendrimers,Vol. 342,p. 273-278,2000年,研究論文(学術雑誌)
  • Electron-photon field dynamics: numerically exact calculations of multi-state molecule systems interacting with a single-mode coherent photon field,Vol. 252,No. 1-2,p. 115-150,2000年01月,研究論文(学術雑誌)
  • Electron-correlation dynamics of a one-dimensional H-2 model in a quantized photon field,Vol. 317,No. 1-2,p. 103-108,2000年01月,研究論文(学術雑誌)
  • Visualization of two-body electron densities and wave functions of magnetic molecules,Vol. 75,No. 4-5,p. 645-654,1999年11月,研究論文(学術雑誌)
  • Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals,Vol. 75,No. 4-5,p. 637-643,1999年11月,研究論文(学術雑誌)
  • Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene,Vol. 311,No. 3-4,p. 221-230,1999年09月,研究論文(学術雑誌)
  • Structure-property correlation on second hyperpolarizabilities of symmetric one-center and three-center radicals,Vol. 103,No. 35,p. 7105-7115,1999年09月,研究論文(学術雑誌)
  • Dynamics of photon phase and information entropy for a two-state molecular system interacting with amplitude- and phase-squeezed fields,Vol. 103,No. 30,p. 6036-6048,1999年07月,研究論文(学術雑誌)
  • Visualization of two-body electron-densities and wavefuctions for several molecules,Vol. 103,No. 1-3,p. 2002-2003,1999年06月,研究論文(学術雑誌)
  • Theoretical study on second hyperpolarizability of copper dimer,Vol. 102,No. 1-3,p. 1562-1562,1999年06月,研究論文(学術雑誌)
  • Second hyperpolarizability of trithiapentalene,Vol. 102,No. 1-3,p. 1543-1543,1999年06月,研究論文(学術雑誌)
  • Second hyperpolarizability density analyses for trithiapentalene and dioxathiapentalene: Visualization of unique π-electron contributions,Nakano M,Yamada S,Yamaguchi K,Chemical Physics Letters,Vol. 306,No. 3-4,p. 187-196,1999年06月,研究論文(学術雑誌)
  • Second hyperpolarizabilities of 1-center radicals,Vol. 102,No. 1-3,p. 1554-1555,1999年06月,研究論文(学術雑誌)
  • Quantum phase dynamics: collapse and revival behavior in a two- and a three-state molecule systems interacting with an initially one-mode coherent field,Vol. 102,No. 1-3,p. 1540-1541,1999年06月,研究論文(学術雑誌)
  • Polarizabilities of molecular clusters: linear dimer models composed of H2NO,Vol. 102,No. 1-3,p. 1542-1542,1999年06月,研究論文(学術雑誌)
  • Theoretical study on the second hyperpolarizabilities for small radical systems,Vol. 6,No. 3,p. 237-241,1999年05月,研究論文(学術雑誌)
  • Theoretical study on polarizability of ethylene by path integral method,Vol. 101,No. 1-3,p. 513-513,1999年05月,研究論文(学術雑誌)
  • Theoretical studies on the second hyperpolarizabilities of trithiapentalene and its donor and acceptor disubstituted species,Vol. 6,No. 3,p. 232-236,1999年05月,研究論文(学術雑誌)
  • Quantum phase dynamics of interaction between photon field and magnetic system: Effects of magnetic quantum tunnelling,Vol. 6,No. 3,p. 227-231,1999年05月,研究論文(学術雑誌)
  • Quantum phase dynamics of an initially one-mode amplitude-squeezed field interacting with a two-state molecular system,Vol. 304,No. 3-4,p. 241-252,1999年04月,研究論文(学術雑誌)
  • Analysis of spatial contribution to the second hyperpolarizabilities of π-conjugated systems involving sulfur atoms,Nakano M,Yamada S,Yamaguchi K,Journal of Physical Chemistry A,Vol. 103,No. 16,p. 3103-3109,1999年04月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: Application to second hyperpolarizability of molecular aggregate,Vol. 71,No. 4,p. 295-306,1999年02月,研究論文(学術雑誌)
  • CAS-SCF and density functional calculations of second hyperpolarizabilities for a nitronyl nitroxide radical,Vol. 71,No. 4,p. 329-336,1999年02月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of π-conjugated systems involving sulfur atoms: A Proposal of multi-property materials combining conductivity and unique third-order nonlinearity,Nakano M,Yamada S,Yamaguchi K,Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals,Vol. 337,p. 369-372,1999年,研究論文(学術雑誌)
  • Theoretical study on the second hyperpolarizabilities for small radical systems,Vol. 337,p. 393-396,1999年,研究論文(学術雑誌)
  • Electron correlation and structure dependencies of the second hyperpolarizability of ethylene,Vol. 71,No. 2,p. 177-183,1999年01月,研究論文(学術雑誌)
  • Quasiprobability distribution dynamics of an initially one-mode coherent photon field interacting with two- and three-state molecular systems,Vol. 295,No. 4,p. 317-327,1998年10月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: Quantum dynamics of linear molecular aggregates under intense electric fields,Vol. 70,No. 1,p. 77-87,1998年10月,研究論文(学術雑誌)
  • Hyperpolarizabilities of one-dimensional H-n systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains,Vol. 70,No. 2,p. 269-282,1998年10月,研究論文(学術雑誌)
  • Electron-photon field dynamics: a molecular aggregate interacting with an initially one-mode coherent photon field,Vol. 295,No. 4,p. 328-336,1998年10月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: Dependence of polarizability on field intensity and the size of linear molecular aggregates,Vol. 102,No. 34,p. 6807-6811,1998年08月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: The dependence of the second hyperpolarizability on field intensity and the size of linear molecular aggregates,Vol. 290,No. 1-3,p. 216-222,1998年06月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: Application to nonperturbative second hyperpolarizability of a molecular aggregate,Vol. 71,No. 6,p. 1315-1320,1998年06月,研究論文(学術雑誌)
  • Numerical coupled Liouville approach: dependence of population differences between excited and ground states on field intensity and size of molecular aggregates,Vol. 288,No. 1,p. 25-32,1998年05月,研究論文(学術雑誌)
  • Negative second hyperpolarizability of the nitronyl nitroxide radical,Vol. 71,No. 4,p. 845-850,1998年04月,研究論文(学術雑誌)
  • Third-order nonlinear optical properties of a stable radical species with nitronyl nitroxide group,Kamada Kenji,Ohta Koji,Nakamura Jun,Yamada Satoru,Nakano Masayoshi,Yamaguchi Kizashi,Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals,Vol. 314,p. 419-424,1998年
  • Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field,Vol. 65,No. 5,p. 697-707,1997年12月,研究論文(学術雑誌)
  • Structure-property correlation in the second hyperpolarizabilities γ for phenyl nitronyl nitroxide radicals,Yamada S,Nakano M,Yamaguchi K,Chemical Physics Letters,Vol. 276,No. 5-6,p. 375-380,1997年09月,研究論文(学術雑誌)
  • Theoretical study of the third-order nonlinear optical susceptibilities for the β-phase crystal of p-NPNN,Yamada S,Nakano M,Shigemoto I,Kiribayashi S,Yamaguchi K,Chemical Physics Letters,Vol. 267,No. 5-6,p. 438-444,1997年03月,研究論文(学術雑誌)
  • Intense electron correlation dependence of the first hyperpolarizabilities β of a nitroxide radical and formaldehyde,Yamada S,Nakano M,Shigemoto I,Kiribayashi S,Yamaguchi K,Chemical Physics Letters,Vol. 267,No. 5-6,p. 445-451,1997年03月,研究論文(学術雑誌)
  • Theoretical study on second hyperpolarizability of H-3(+) system by path integral method,Vol. 85,No. 1-3,p. 1159-1160,1997年02月,研究論文(学術雑誌)
  • Theoretical studies on nonlinear optical properties of organometallic conjugated systems .3. Second hyperpolarizabilities of Mn(I)-carbene systems,Vol. 86,No. 1-3,p. 2241-2242,1997年02月,研究論文(学術雑誌)
  • Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ,Yamada S,Nakano M,Kiribayashi S,Shigemoto I,Yamaguchi K,Synthetic Metals,Vol. 85,No. 1-3,p. 1081-1082,1997年02月,研究論文(学術雑誌)
  • Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems .2.,Vol. 85,No. 1-3,p. 1163-1164,1997年02月,研究論文(学術雑誌)
  • Many-electron hyperpolarizability density analysis: Application to the dissociation process of one-dimensional H-2,Vol. 55,No. 2,p. 1503-1513,1997年02月,研究論文(学術雑誌)
  • Hyperpolarizabilities of one-dimensional systems .1.,Vol. 85,No. 1-3,p. 1147-1148,1997年02月,研究論文(学術雑誌)
  • Theoretical studies on hyperpolarizabilities of nitroxide species .2. Second hyperpolarizability of p-NPNN,Vol. 294,No. 0,p. 251-254,1997年,研究論文(学術雑誌)
  • Third-order optical nonlinearity in new π-conjugated polymers: Polydiethynylsilane and polysilole,Matsuzaki Y,Nakano M,Yamaguchi K,Tanaka K,Yamabe T,Chemical Physics Letters,Vol. 263,No. 1-2,p. 119-125,1996年12月,研究論文(学術雑誌)
  • Nonadiabatic treatment of molecular systems by the wavepackets method,Vol. 60,No. 7,p. 1261-1270,1996年12月,研究論文(学術雑誌)
  • Many-electron-wavepackets method,Vol. 60,No. 7,p. 1291-1301,1996年12月,研究論文(学術雑誌)
  • Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability,Vol. 262,No. 1-2,p. 66-73,1996年11月,研究論文(学術雑誌)
  • Damping wave packet approach: A calculation method of nonperturbative nonlinear optical susceptibilities including effects of nuclear motion at finite temperatures,Vol. 258,No. 1-2,p. 307-315,1996年08月,研究論文(学術雑誌)
  • Static second hyperpolarizabilities γ of nitroxide radical and formaldehyde: Evaluation of spatial contributions to γ by a hyperpolarizability density analysis,Yamada S,Nakano M,Shigemoto I,Yamaguchi K,Chemical Physics Letters,Vol. 254,No. 3-4,p. 158-164,1996年05月,研究論文(学術雑誌)
  • Theoretical study on the geometry dependence of the second hyperpolarizability of the allyl cation based on a numerical Liouville three-type analysis,Vol. 251,No. 5-6,p. 381-386,1996年03月,研究論文(学術雑誌)
  • Dynamic (hyper)polarizability density analysis based on virtual excitation processes: Visualization of the dynamic electron fluctuatability of systems under time-dependent external electric fields,Vol. 250,No. 2,p. 247-254,1996年02月,研究論文(学術雑誌)
  • Theoretical studies on nonlinear optical properties of organometallic conjugated systems .1. static third-order hyperpolarizabilities of first-transition-metal and metal-methylene cations,Vol. 285,p. 481-486,1996年,研究論文(学術雑誌)
  • SIZE-CONSISTENT APPROACH AND DENSITY ANALYSIS OF HYPERPOLARIZABILITY - 2ND HYPERPOLARIZABILITIES OF POLYMERIC SYSTEMS WITH AND WITHOUT DEFECTS,Vol. 103,No. 10,p. 4175-4191,1995年09月,研究論文(学術雑誌)
  • Orientation dependence of the electronic coupling in the energy transfer reaction CF<inf>3</inf>H + Ar(<sup>3</sup>P) → CF<inf>3</inf>* + Ar + H,Takahashi H,Ohoyama H,Kasai T,Nakano M,Yamaguchi K,Journal of Physical Chemistry,Vol. 99,No. 37,p. 13600-13605,1995年09月,研究論文(学術雑誌)
  • THEORETICAL-STUDIES OF SPIN-DENSITY POPULATIONS ON NITROXIDE AND NITRONYLNITROXIDE DERIVATIVES,Vol. 240,No. 4,p. 268-277,1995年06月,研究論文(学術雑誌)
  • Second hyperpolarizabilities of π-conjugated silicon-ring polymers,Matsuzaki Y,Nakano M,Yamaguchi K,Tanaka K,Yamabe T,Synthetic Metals,Vol. 71,No. 1-3,p. 1737-1738,1995年04月,研究論文(学術雑誌)
  • THEORETICAL-STUDIES ON HYPERPOLARIZABILITIES OF NITROXIDE SPECIES .1.,Vol. 71,No. 1-3,p. 1691-1692,1995年04月,研究論文(学術雑誌)
  • NUMERICAL LIOUVILLE APPROACH - INTENSITY-DEPENDENT TRANSIENT LINEAR AND NONLINEAR-OPTICAL SUSCEPTIBILITIES,Vol. 234,No. 4-6,p. 323-329,1995年03月,研究論文(学術雑誌)
  • NUMERICAL LIOUVILLE APPROACH - 3-TYPE ANALYSIS OF VIRTUAL EXCITATION PROCESSES OF 3RD-ORDER NONLINEAR-OPTICAL SPECTRA IN 3RD-HARMONIC GENERATION,Vol. 102,No. 7,p. 2996-3004,1995年02月,研究論文(学術雑誌)
  • NUMERICAL LIOUVILLE APPROACH - FORMULATION OF 3RD-ORDER NONLINEAR-OPTICAL SUSCEPTIBILITIES,Vol. 102,No. 7,p. 2986-2995,1995年02月,研究論文(学術雑誌)
  • NUMERICAL LIOUVILLE APPROACH - 3RD-ORDER NONLINEAR-OPTICAL SUSCEPTIBILITIES IN THG, EFISH AND DFWM,Vol. 233,No. 4,p. 411-419,1995年02月,研究論文(学術雑誌)
  • ORIENTATION DEPENDENCE OF TRANSITION MATRIX-ELEMENTS FOR ENERGY-TRANSFER REACTION CF3H+AR(P-3)-]CF3-ASTERISK+AR+H,No. 11,p. 1985-1988,1994年11月,研究論文(学術雑誌)
  • NUMERICAL LIOUVILLE APPROACH - A CALCULATION METHOD FOR NONLINEAR-OPTICAL SUSCEPTIBILITIES OF N-STATE SYSTEMS,Vol. 50,No. 4,p. 2989-3004,1994年10月,研究論文(学術雑誌)
  • ELECTRONIC-STRUCTURES OF POLY-CATIONS AND POLY-ANIONS OF C60 - POSSIBLE MECHANISMS OF ORGANIC FERROMAGNETISM,Vol. 226,No. 3-4,p. 372-380,1994年08月,研究論文(学術雑誌)
  • A theoretical study on the electron-exchange mechanism in the CF3H+Ar(3P) →CF*3 + H + Ar reaction,Takahashi H,Ohoyama H,Kasai T,Kuwata K,Nakano M,Yamaguchi K,Chemical Physics Letters,Vol. 224,No. 5-6,p. 445-450,1994年07月,研究論文(学術雑誌)
  • EHF THEORY OF CHEMICAL-REACTIONS .4. UNO CASSCF, UNO CASPT2 AND R(U)HF COUPLED-CLUSTER (CC) WAVE-FUNCTIONS,Vol. 116,p. 205-218,1994年07月,研究論文(学術雑誌)
  • EHF THEORY OF CHEMICAL-REACTIONS .4. UNO CASSCF, UNO CASPT2 AND R(U)HF COUPLED-CLUSTER (CC) WAVE-FUNCTIONS,Vol. 116,p. 205-218,1994年07月,研究論文(学術雑誌)
  • THEORETICAL-STUDIES FOR 3RD-ORDER HYPERPOLARIZABILITIES OF ALTERNANT AND CONDENSED-RING CONJUGATED SYSTEMS .1.,Vol. 255,No. 1,p. 139-148,1994年,研究論文(学術雑誌)
  • Coupled Hartree-Fock calculations of the third-order hyperpolarizabilities for mixed and segregated charge-transfer clusters,Nakano Masayoshi,Yamaguchi Kizashi,Fueno Takayuki,Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics,Vol. 6,No. 3-4,p. 289-296,1994年
  • A theoretical explanation of the organic ferromagnetism in the β-phase of para-nitrophenyl nitronyl nitroxide,Okumura M,Yamaguchi K,Nakano M,Mori W,Chemical Physics Letters,Vol. 207,No. 1,p. 1-8,1993年05月,研究論文(学術雑誌)
  • A PROPOSAL OF NEW ORGANIC 3RD-ORDER NONLINEAR OPTICAL-COMPOUNDS - CENTROSYMMETRIC SYSTEMS WITH LARGE NEGATIVE 3RD-ORDER HYPERPOLARIZABILITIES,Vol. 206,No. 1-4,p. 285-292,1993年04月,研究論文(学術雑誌)
  • FERROMAGNETIC AND ANTIFERROMAGNETIC BEHAVIOR OF 4-METHACRYLOYLOXY AND 4-ACRYLOYLOXY-2,2,6,6-TETRAMETHYLPIPERIDINE-1-OXYL,Vol. 232,No. 1,p. 53-60,1993年,研究論文(学術雑誌)
  • THEORETICAL CALCULATIONS OF EFFECTIVE EXCHANGE INTEGRALS BETWEEN NITRONYL NITROXIDES WITH DONOR AND ACCEPTOR GROUPS,Vol. 191,No. 3-4,p. 237-244,1992年04月,研究論文(学術雑誌)
  • MO THEORETICAL-STUDIES OF MAGNETIC-INTERACTIONS IN CLUSTERS OF NITRONYL NITROXIDE AND RELATED SPECIES,Vol. 190,No. 3-4,p. 353-360,1992年03月,研究論文(学術雑誌)
  • ABINITIO CALCULATIONS OF NONLINEAR OPTICAL-PROPERTIES OF SILICON-COMPOUNDS,Vol. 216-18,No. 1,p. 71-76,1992年,研究論文(学術雑誌)
  • COUPLED-HARTREE-FOCK CALCULATIONS OF THE 3RD-ORDER HYPERPOLARIZABILITIES OF SUBSTITUTED POLYDIACETYLENES,Vol. 185,No. 5-6,p. 550-554,1991年10月,研究論文(学術雑誌)
  • A NEW MODEL OF THE 3RD-ORDER NONLINEAR OPTICAL-SYSTEMS WHICH UTILIZES BOTH THROUGH-BOND AND THROUGH-SPACE CHARGE-TRANSFER EFFECTS - POLYMERIC SYSTEMS WITH POLAR SIDE-CHAINS,Vol. 43,No. 3,p. 3755-3758,1991年06月,研究論文(学術雑誌)
  • Theoretical Studies of Third Hyperpolarizabilities for π-Conjugated Organic Systems with Intra- and Inter-Molecular Charge-Transfer Effects,Nakano M,Yamaguchi K,Fueno T,KOBUNSHI RONBUNSHU,Vol. 47,No. 10,p. 779-790,1990年,研究論文(学術雑誌)
  • A 4-BAND HUBBARD-MODEL FOR DOPED CUO5 AND RELATED CLUSTERS - POPULATIONS OF HOLES ON APEX OXYGENS DETERMINED BY THE FULL VB CI METHOD,Vol. 28,No. 4,p. L672-L675,1989年04月,研究論文(学術雑誌)
  • A 2-BAND HUBBARD-MODEL FOR CLUSTERS OF DOPED COPPER OXIDES AND OTHER METAL-OXIDES - POPULATIONS OF HOLES AND SPIN-DENSITIES BY THE FULL VB CI METHOD,Vol. 28,No. 3,p. L479-L482,1989年03月,研究論文(学術雑誌)
  • EXTENDED HUBBARD MODELS FOR TRANSITION-METAL OXIDES AND HALIDES - IMPORTANCE OF SPIN AND CHARGE FLUCTUATIONS IN CHARGE-TRANSFER METALS,Vol. 27,No. 10,p. L1835-L1838,1988年10月,研究論文(学術雑誌)
  • ABINITIO AND SEMIEMPIRICAL MO CALCULATIONS OF INTERMOLECULAR EFFECTIVE EXCHANGE INTEGRALS BETWEEN ORGANIC RADICALS - DESIGNING OF ORGANIC FERROMAGNET, FERRIMAGNET AND FERROMAGNETIC CONDUCTORS,Vol. 19,No. 1-3,p. 87-92,1987年03月,研究論文(学術雑誌)

MISC

  • A Tetrasilicon Analogue of Bicyclo[1.1.0]but-1(3)-ene Containing a Si=Si Double Bond with an Inverted Geometry,Takeaki Iwamoto,Takashi Abe,Kunihisa Sugimoto,Daisuke Hashizume,Hiroshi Matsui,Ryohei Kishi,Masayoshi Nakano,Shintaro Ishida,Angewandte Chemie - International Edition,Vol. 58,p. 4371-4375,2019年03月22日
  • A Phosphorus Analogue of p-Quinodimethane with a Planar P <inf>4</inf> Ring: A Metal-Free Diphosphorus Source,Dennis Rottschäfer,Beate Neumann,Hans Georg Stammler,Ryohei Kishi,Masayoshi Nakano,Rajendra S. Ghadwal,Chemistry - A European Journal,Vol. 25,p. 3244-3247,2019年03月01日
  • Nir emission and acid-induced intramolecular electron transfer derived from a somo-homo converted non-Aufbau electronic structure,Akira Tanushi,Shun Kimura,Tetsuro Kusamoto,Moe Tominaga,Yasutaka Kitagawa,Masayoshi Nakano,Hiroshi Nishihara,Journal of Physical Chemistry C,Vol. 123,p. 4417-4423,2019年02月21日
  • Theoretical Study on Second Hyperpolarizabilities of Intramolecular Pancake-Bonded Diradicaloids with Helical Scaffolds,Shota Takamuku,Masayoshi Nakano,ACS Omega,Vol. 4,p. 2741-2749,2019年02月06日
  • Corrigendum to: 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, 11, (2320-2329), 10.1002/ajoc.201800390),Masaki Yamane,Ryohei Kishi,Takayoshi Tonami,Kenji Okada,Takanori Nagami,Yasutaka Kitagawa,Masayoshi Nakano,Asian Journal of Organic Chemistry,Vol. 8,2018年11月01日
  • Theoretical study on the gigantic effect of external static electric field application on the nonlinear optical properties of 1,2,3,5-dithiadiazolyl p-radical dimers,Hiroshi Matsui,Masaki Yamane,Takayoshi Tonami,Takanori Nagami,Kenichiro Watanabe,Ryohei Kishi,Yasutaka Kitagawa,Masayoshi Nakano,Materials Chemistry Frontiers,Vol. 2,p. 785-790,2018年01月01日
  • Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems (vol 120, pg 6236, 2016),Vol. 121,No. 38,p. 7307-7307,2017年09月
  • Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint,Vol. 375,No. 2,2017年04月01日,書評論文,書評,文献紹介等
  • Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers,Takanori Nagami,Soichi Ito,Takashi Kubo,Masayoshi Nakano,ACS Omega,Vol. 2,p. 5095-5103,2017年01月01日
  • Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems,Ryohei Kishi,Hiroaki Fujii,Takuya Minami,Yasuteru Shigeta,Masayoshi Nakano,AIP Conference Proceedings,Vol. 1642,p. 530-534,2015年
  • Approximate Spin Projected Spin-Unrestricted Density Functional Theory Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities,Vol. 1642,p. 30-34,2015年
  • Theoretical Study on Electromagnetically Induced Transparency in Molecular Aggregate Models Using Quantum Liouville Equation Method,Vol. 1642,p. 473-476,2015年
  • Relationship between Second Hyperpolarizability and Diradical Character in Open-Shell Singlet Metal Metal Multiply Bonded Systems,Vol. 1642,p. 245-248,2015年
  • 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,Vol. 1642,p. 477-480,2015年
  • 理論計算によるナイロン分解酵素の機能解析,重田育照,馬場剛史,安東寛之,神谷克政,BOERO M,根来誠司,望月祐志,中野雅由,生体分子科学討論会講演要旨集,Vol. 41st,p. 54-55,2014年06月06日
  • ナイロンオリゴマー分解酵素基質複合体の相互作用に対するアミノ酸変異導入の効果,安東寛之,馬場剛史,重田育照,渡邉千鶴,沖山佳生,望月祐志,中野雅由,日本蛋白質科学会年会プログラム・要旨集,Vol. 14th,2014年05月26日
  • 酵素NylB‐基質複合体における誘導適合に伴う残基間相互作用エネルギー(IFIE)変化の理論解析,安東寛之,馬場剛史,重田育照,渡邉千鶴,沖山佳生,望月祐志,中野雅由,日本化学会講演予稿集,Vol. 94th,No. 2,2014年03月12日
  • フラグメント分子軌道法(FMO法)を用いた,酵素NylBの誘導適合過程における残基間相互作用エネルギー変化の統計的解析,安東寛之,馬場剛史,重田育照,渡邉千鶴,沖山佳生,福澤薫,福澤薫,望月祐志,望月祐志,中野雅由,分子科学討論会講演プログラム&amp;要旨(Web),Vol. 8th,2014年
  • Theoretical study on open-chell nonlinear opitcal molecular systems and a devlopment of a novel computational scheme of exciton dynamics,Vol. Vol. 8, Nos. 1&2 123–129,2009年
  • A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics,Hideaki Takahashi,Nobuyuki Matubayasi,Masayoshi Nakano,Challenges and Advances in Computational Chemistry and Physics,Vol. 6,p. 455-505,2008年01月01日
  • Exploration of the reaction path in condensed system,2007年
  • Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical/Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model,Vol. vol. 3, no. 2-4, pp. 441-448,2007年
  • Static polarizabilities (alpha) and second hyperpolarizabilities (alpha) of one-dimensional hydrogen-bonded formamides,Vol. vol. 3, no. 2-4,251-256,2007年
  • Second hyperpolarizability of zethrenes,Vol. vol. 3, no. 2-4, pp. 333-338,2007年
  • Atoms, Molecules and clusters in electric fields, theoretical approaches to the calculation of electric polarizability,2006年
  • Theoretical study on the second hyperpolarizability (gamma) of a homogeneous molecule in the bond dissociation process: Enhancement of gamma in the intermediate correlation regime,Vol. 13,No. 3-4,p. 411-416,2004年12月
  • Theoretical study on the second hyperpolarizability (gamma) of a homogeneous molecule in the bond dissociation process: Enhancement of gamma in the intermediate correlation regime,Vol. 13,No. 3-4,p. 411-416,2004年12月
  • Theoretical study on the second hyperpolarizabilities of open-shell p-conjugated systems with and without charged defect,Vol. 42, pp. 863-870,2004年
  • Introduction of Material oriented quantum chemistry,2004年
  • Theoretical study on the second hyperpolarizabilities of open-shell p-conjugated systems with and without charged defect,Vol. 42, pp. 863-870/,,2004年
  • Introduction of Material oriented quantum chemistry,2004年
  • Kagaku-binran,2004年
  • Exciton migration in dendritic aggregate systems using the quantum master equation approach involving weak exciton-phonon coupling,Vol. 2,No. 3,p. 459-479,2003年09月,書評論文,書評,文献紹介等
  • Third-order nonlinear optical properties of fractal- and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers,Vol. 115,No. 14,p. 6780-6784,2001年10月
  • Third-order nonlinear optical properties of dendron parts in cayley-tree-type dendrimers.,Vol. 221,p. U416-U416,2001年04月,研究発表ペーパー・要旨(国際会議)
  • Exciton migration dynamics of D25-like dendritic model aggregates using the master equation with weak exciton-phonon coupling.,Vol. 221,p. U417-U418,2001年04月,研究発表ペーパー・要旨(国際会議)
  • Mechanism of Nonlinear Optical Phenomena for p-Conjugated Systems of Nonlinear Optical Phenomena for p-Conjugated Systems,in Organometalic COnjugation,Vol. Koudansha,Springer/,,2000年
  • Spatial contribution of exciton generation to the second hyoerpolarizability of a dendritic molecular aggregate,Vol. 26,p. 185-192,2000年
  • Structure-Property Correlation of the Second hyperpolarizability and Visualization of Its Spatial Contrbution,Vol. 26,p. 177-184,2000年
  • Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals,Vol. 75,No. 4-5,p. 637-643,1999年11月
  • Visualization of two-body electron densities and wave functions of magnetic molecules,Vol. 75,No. 4-5,p. 645-654,1999年11月
  • Analysis of spatial contribution to the second hyperpolarizabilities of pi-conjugated systems involving sulfur atoms,Vol. 103,No. 16,p. 3103-3109,1999年04月
  • CAS-SCF and density functional calculations of second hyperpolarizabilities for a nitronyl nitroxide radical,Vol. 71,No. 4,p. 329-336,1999年02月
  • Numerical coupled Liouville approach: Application to second hyperpolarizability of molecular aggregate,Vol. 71,No. 4,p. 295-306,1999年02月
  • Electron correlation and structure dependences of second hyperpolarizability of ethylene,,Vol. 71,No. 2,p. 177-183,1999年
  • Hyperpolarizabilities of one-dimensional H-n systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains,Vol. 70,No. 2,p. 269-282,1998年10月
  • Numerical coupled Liouville approach: Quantum dynamics of linear molecular aggregates under intense electric fields,Vol. 70,No. 1,p. 77-87,1998年
  • Third-Order Nonlinear Optical Properties of a Stable Radical Species with Nitronyl Nitroxide Group,Vol. 315,p. 117-122,1998年
  • Electron correlation and structure dependences of second hyperpolarizability of ethylene,,1998年
  • Hyperpolarizabilities of one-dimensional Hn systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains,Vol. 70,No. 2,p. 269-282,1998年
  • Numerical coupled Liouville approach : a quantum dynamics of linear molecular aggregates under intense electric fields,,1998年
  • Theoretical study on second hyperpolarizability of H<inf>3</inf><sup>+</sup> system by path integral method,H. Nagao,M. Nakano,S. Yamada,K. Ohta,K. Yamaguchi,Synthetic Metals,Vol. 85,p. 1159-1160,1997年03月15日
  • Theoretical study on second hyperpolarizability of H-3(+) system by path integral method,Vol. 85,No. 1-3,p. 1159-1160,1997年02月
  • Mechanisum of Nonlinear Optical Phemnomena for P-Conjugated Systems,in Trends in Chemical Physisce,Vol. 5,87-237/,,1997年
  • Theoretical studies of second hyperpolarizability by path integral method: effects of external magnetic field,Hidemi Nagao,Koji Ohta,Masayoshi Nakano,Kizashi Yamaguchi,International Journal of Quantum Chemistry,Vol. 65,No. 5,p. 697-707,1997年01月01日
  • Many-electron-wavepackets method,Vol. 60,No. 7,p. 1291-1301,1996年12月
  • Static second hyperpolarizabilities gamma of nitroxide radical and formaldehyde: Evaluation of spatial contributions to gamma by a hyperpolarizability density analysis,Vol. 254,No. 3-4,p. 158-164,1996年05月
  • Static second hyperpolarizabilities gamma of nitroxide radical and formaldehyde: Evaluation of spatial contributions to gamma by a hyperpolarizability density analysis,Vol. 254,No. 3-4,p. 158-164,1996年05月
  • Theoretical studies on nonlinear optical properties of organometallic conjugated systems I. Static third-order hyperpolarizabilities of first-transition-metal and metal-methylene cations(共著),Vol. 286,p. 159-164,1996年
  • Nonadiabatic treatment of molecular system by the wavepackets method(共著),Vol. 60,p. 49-58,1996年
  • Many-Electron-Wavepackets Method(共著),Vol. 60,p. 79-89,1996年
  • THEORETICAL EVALUATION OF HYPERPOLARIZABILITY OF 1-2-PYRROLIDONE-5-CARBOXYLIC ACID (L-PCA),Vol. 68,No. 8,p. 2215-2224,1995年
  • Orientation dependences of transtition matrix elements for energy transfer reaction CF<sub>3</sub>+Ar(<sup>3</sup>P)→CF<sub>3</sub><sup>*</sup>+H+Ar reaction(共著),No. 11,p. 1985-1988,1994年
  • EHF THEORY OF CHEMICAL REACTIONS Part4. UNO-CASSCF, UNO CASPT2 and R(U)HF coupled-cluster(CC)wavefunctions(共著),Vol. 310,p. 205-218,1994年
  • Ab initio studies on strongly electron-correlated systems-dynamic spin polarization rule and organic ferromagnets-, New Functional Materials, Vol. C Synthetic Process and Control of Functionality Materials(共著),p. 43-50,1993年
  • A proposals of new organic third-order nonlinear optical compounds. Centrosymmetric systems with large negative third-order hyperpolaizabilities(共著),Vol. 206,No. 1-4,p. 285-292,1993年
  • Ab initio calculations of nonlinear optical properties of silicon and germanium compounds, in Computer aided innovation of new materials II(共著),p. 221-224,1992年
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  • A Classification of the third-order organic nonlinear optical systems and proposal of new-type nonlinear optical systems in "Computer Aided Innovation of New Materials"(共著),p. 259-262,1991年
  • CNDO S-CI CALCULATIONS OF HYPERPOLARIZABILITIES .3. REGULAR POLYENES, CHARGED POLYENES, DISUBSTITUTED POLYENES, POLYDIACETYLENE AND RELATED SPECIES,Vol. 182,p. 1-15,1990年
  • CNDO/S-CI calculations of hyperpolarizabilities. II. Clusters of formaldehyde, urea and nitrobenzene", in "Nonlinear Optics and Semiconductors"(共著),Vol. 36,p. 103-106,1989年
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  • 2バンドHubbardモデルによる遷移金属酸化物の電子構造. 原子価結合full CI研究,Vol. 15,p. 189-196,1989年
  • A four-band hubbard model for doped CuO5 and related clusters. populations of holes on apex oxygens determined by the full VB CI method,Vol. 28,No. 4 A,p. L672-L675,1989年
  • A two-band hubbard model for clusters of doped copper oxides and other metal oxides: Populations of holes and spin densities by the full VB CI method,Vol. 28,No. 3 A,p. L479-L482,1989年
  • EXTENDED HUBBARD MODELS FOR TRANSITION-METAL OXIDES AND HALIDES - IMPORTANCE OF SPIN AND CHARGE FLUCTUATIONS IN CHARGE-TRANSFER METALS,Vol. 27,No. 10,p. L1835-L1838,1988年10月
  • CAS-SCF and density functional calculaions of second hyperpolarizabilities for a nitronyl nitroxide radical,
  • Quasiprobability distribution dynamics of an initially one-mode coherent photo field interacting with two- and three-state molecule systems,
  • Numericasl coupled Liouville approah : application to second hyperpolarizability of molecular aggregate,
  • Numerical Coupled Liouville Approach : Dependence of a Polarizability on Field Intensity and the Size of Linear Molecular Aggregates,
  • Coupled-Hartree-Fock calculations of the hyperpolarizabilities for mixed and segregated charge-transfer clusters(共著),Vol. 6,p. 289-296

著書

  • Excitation energies and properties of open-shell singlet molecules : applications to a new class of molecules for nonlinear optics and singlet fission,中野 雅由,Springer,ISBN:9783319081199,2014年
  • 量子光によるデンドリマーの非線形光学効果に関する理論的研究,中野 雅由,[中野雅由],2006年
  • 物性量子化学入門,山口 兆,吉岡 泰規,中野 雅由,長尾 秀実,奥村 光隆,山口 兆,中野 雅由,長尾 秀実,吉岡 泰規,奥村 光隆,講談社,ISBN:4061533819,2004年09月
  • 6.分子軌道法を用いるπ電子系機能分子の設計,日本化学会編「科学総説」「π電子系有機固体」,1998年
  • Analysis of nonlinear optical processes for molecular systems,,in Trends in Chemical Physics,1997年
  • 3.1 非線形光学現象3.1.1.理論的概説と物質設計,実験科学講座12巻「物質の機能性」,1993年
  • 「材料設計のための分子軌道計算」,中野、山口、太田(「光学材料ハンドブック-材料別製造法と評価技術」(リアライズ社)),1992年

特許・実用新案・意匠

  • 二光子吸収材料
  • Two-photon absorption materials
  • Two-photon absorption materials

作品

  • 複合電子系の柔軟性による非線形光学物性の発現機構と分子設計,2009年 ~
  • 開放量子系アプローチによる原子・分子集団系の物性量子ダイナミクス,2009年 ~
  • 開殻分子系の開殻因子、荷電・スピン状態を制御因子とする新規非線形光学物質の設計,2009年 ~
  • 複合電子系の柔軟性による非線形光学物性の発現機構と分子設計,2008年 ~
  • 開殻分子系の非線形光学効果の機構解明と物質設計への展開,2008年 ~
  • 開放量子系アプローチによる原子・分子集団系の物性量子ダイナミクス,2008年 ~
  • 複合電子系の柔軟性による非線形光学物性の発現機構と分子設計,2007年 ~
  • 開殻分子系の非線形光学効果の機構解明と物質設計への展開,2007年 ~
  • 複合電子系の柔軟性による非線形光学物性の発現機構と分子設計,2006年 ~
  • 開殻分子系の非線形光学効果の機構解明と物質設計への展開,2006年 ~

受賞

  • ICCMSE 2007 "Research Excellence Award",2007年
  • 日本化学会進歩賞,1998年