EN

基本情報

研究

社会活動

その他の活動

北河 康隆

Kitagawa Yasutaka

基礎工学研究科 物質創成専攻,准教授

keyword 錯体化学,理論錯体化学,物理化学,理論化学,量子化学

学歴

  • 1998年04月 ~ 2003年03月,大阪大学,大学院理学研究科,化学専攻
  • 1994年04月 ~ 1998年03月,大阪大学,理学部,化学科

経歴

  • 2016年04月 ~ 継続中,大阪大学,大学院基礎工学研究科附属スピントロニクス学術連携研究教育センター,准教授(兼任)
  • 2015年04月 ~ 継続中,理化学研究所,計算科学研究機構,客員研究員(兼任)
  • 2014年07月 ~ 継続中,大阪大学,大学院基礎工学研究科,准教授
  • 2003年04月 ~ 2014年06月,大阪大学,大学院理学研究科,助教
  • 2000年04月 ~ 2003年03月,日本学術振興会特別研究員(DC1)

研究内容・専門分野

  • ナノテク・材料,機能物性化学
  • ナノテク・材料,生体化学
  • ナノテク・材料,無機・錯体化学
  • ナノテク・材料,基礎物理化学

所属学会

  • 理論化学会
  • 近畿化学協会
  • 化学工学会
  • 錯体化学会
  • 分子科学会
  • 日本化学会

論文

  • Large‐Amplitude Thermal Vibration‐Coupled Valence Tautomeric Transition Observed in a Conductive One‐Dimensional Rhodium–Dioxolene Complex,2021年02月10日,研究論文(学術雑誌)
  • A metal–organic framework that exhibits CO2-induced transitions between paramagnetism and ferrimagnetism,Jun Zhang,Wataru Kosaka,Yasutaka Kitagawa,Hitoshi Miyasaka,Nature Chemistry,Vol. 13,No. 2,p. 191-199,2021年02月,研究論文(学術雑誌)
  • Formate-driven catalysis and mechanism of an iridium–copper complex for selective aerobic oxidation of aromatic olefins in water,2021年,研究論文(学術雑誌)
  • Immobilization of CO2 at Room Temperature Using the Specific Sub‐NM Space of 1D Uneven‐Structured C60 Polymer Film,Masato Nakaya,Yasutaka Kitagawa,Shinta Watanabe,Rena Teramoto,Iori Era,Masayoshi Nakano,Jun Onoe,Advanced Sustainable Systems,p. 2000156-2000156,2020年10月07日,研究論文(学術雑誌)
  • Highly Oxidized States of Phthalocyaninato Terbium(III) Multiple‐Decker Complexes Showing Structural Deformations, Biradical Properties and Decreases in Magnetic Anisotropy,Yoji Horii,Marko Damjanović,M. R. Ajayakumar,Keiichi Katoh,Yasutaka Kitagawa,Liviu Chibotaru,Liviu Ungur,Marta Mas‐Torrent,Wolfgang Wernsdorfer,Brian K. Breedlove,Markus Enders,Jaume Veciana,Masahiro Yamashita,Chemistry – A European Journal,Vol. 26,No. 39,p. 8621-8630,2020年07月14日,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,Vol. 6,No. 1,p. 10-10,2020年02月26日,研究論文(学術雑誌)
  • Facially Dispersed Polyhydride Cu 9 and Cu 16 Clusters Comprising Apex‐Truncated Supertetrahedral and Square‐Face‐Capped Cuboctahedral Copper Frameworks,Kanako Nakamae,Takayuki Nakajima,Yasuyuki Ura,Yasutaka Kitagawa,Tomoaki Tanase,Angewandte Chemie International Edition,Vol. 59,No. 6,p. 2262-2267,2020年02月03日,研究論文(学術雑誌)
  • A cobalt-substituted Keggin-type polyoxometalate for catalysis of oxidative aromatic cracking reactions in water,2020年,研究論文(学術雑誌)
  • Comparison of effective exchange integrals of H-H and H-He-H chains vs. Single molecules: A theoretical study,Vol. 49,No. 2,p. 137-140,2020年,研究論文(学術雑誌)
  • A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries,Vol. 11,p. 37-43,2020年,研究論文(学術雑誌)
  • Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials,Tada Kohei,Tanaka Shingo,Kawakami Takashi,Kitagawa Yasutaka,Okumura Mitsutaka,Yamaguchi Kizashi,APPLIED PHYSICS EXPRESS,Vol. 12,No. 11,2019年11月01日
  • Resorcinol–formaldehyde resins as metal-free semiconductor photocatalysts for solar-to-hydrogen peroxide energy conversion,Vol. 18,No. 9,p. 985-993,2019年09月01日,研究論文(学術雑誌)
  • DFT study of the Interaction Between Double-Decker Bis(phtalocyaninato) Yttrium(III) Complex and Au (111) Surface,Kohei Tada,Yasutaka Kitagawa,AMTC Letters,Vol. 6,p. 216-217,2019年06月,研究論文(国際会議プロシーディングス)
  • Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings (vol 7, pg 2320, 2018),Yamane Masaki,Kishi Ryohei,Tonami Takayoshi,Okada Kenji,Nagami Takanori,Kitagawa Yasutaka,Nakano Masayoshi,ASIAN JOURNAL OF ORGANIC CHEMISTRY,Vol. 8,No. 6,p. 916-917,2019年06月
  • Correlation between Slow Magnetic Relaxations and Molecular Structures of Dy(III) Complexes with N5O4 Nona-Coordination,Kobayashi Kaede,Harada Yukina,Ikenaga Kazuki,Kitagawa Yasutaka,Nakano Masayoshi,Kajiwara Takashi,MAGNETOCHEMISTRY,Vol. 5,No. 2,2019年06月
  • Host–Guest Hydrogen Bonding Varies the Charge‐State Behavior of Magnetic Sponges,Vol. 58,No. 22,p. 7351-7356,2019年05月27日,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 StatesPossibility of Molecular Switch with Open-Shell Molecules,Kitagawa Yasutaka,Tada Hayato,Era Iori,Fujii Takuya,Ikenaga Kazuki,Nakano Masayoshi,MOLECULES,Vol. 24,No. 10,2019年05月02日
  • Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation,Kawano Shin-ichiro,Kawada Sae,Kitagawa Yasutaka,Teramoto Rena,Nakano Masayoshi,Tanaka Kentaro,CHEMICAL COMMUNICATIONS,Vol. 55,No. 20,p. 2992-2995,2019年03月11日
  • Site-Selective Supramolecular Complexation Activates Catalytic Ethane Oxidation by a Nitrido-Bridged Iron Porphyrinoid Dimer,Vol. 25,No. 13,p. 3369-3375,2019年03月01日,研究論文(学術雑誌)
  • NIR Emission and Acid-Induced Intramolecular Electron Transfer Derived from a SOMO-HOMO Converted Non-Aufbau Electronic Structure,Tanushi Akira,Kimura Shun,Kusamoto Tetsuro,Tominaga Moe,Kitagawa Yasutaka,Nakano Masayoshi,Nishihara Hiroshi,JOURNAL OF PHYSICAL CHEMISTRY C,Vol. 123,No. 7,p. 4417-4423,2019年02月21日
  • Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates,Nakano Masayoshi,Okada Kenji,Nagami Takanori,Tonami Takayoshi,Kishi Ryohei,Kitagawa Yasutaka,MOLECULES,Vol. 24,No. 3,2019年02月01日
  • Strong electronic influence of equatorial ligands on frontier orbitals in paddlewheel dichromium(ii,ii) complexes,Huang Po-Jung,Natori Yoshiki,Kitagawa Yasutaka,Sekine Yoshihiro,Kosaka Wataru,Miyasaka Hitoshi,DALTON TRANSACTIONS,Vol. 48,No. 3,p. 908-914,2019年01月21日
  • Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects,Nakano Masayoshi,Nagami Takanori,Tonami Takayoshi,Okada Kenji,Ito Soichi,Kishi Ryohei,Kitagawa Yasutaka,Kubo Takashi,JOURNAL OF COMPUTATIONAL CHEMISTRY,Vol. 40,No. 1,p. 89-104,2019年01月05日
  • 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)
  • Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings,Yamane Masaki,Kishi Ryohei,Tonami Takayoshi,Okada Kenji,Nagami Takanori,Kitagawa Yasutaka,Nakano Masayoshi,ASIAN JOURNAL OF ORGANIC CHEMISTRY,Vol. 7,No. 11,p. 2320-2329,2018年11月
  • 量子化学計算に基づいた機能性分子設計,北河 康隆,色材協会誌,Vol. 91,No. 10,p. 332-336,2018年10月,研究論文(学術雑誌)
  • Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes,Muhammad Shabbir,Nakano Masayoshi,Al-Sehemi Abdullah G,Irfan Ahmad,Chaudhry Aijaz Rasool,Tonami Takayoshi,Ito Soichi,Kishi Ryohei,Kitagawa Yasutaka,NANOSCALE,Vol. 10,No. 35,2018年09月21日
  • Regioselective Functionalization of 2,3,6,7,10,11-Hexacyano-1,4,5,8,9,12-hexaazatriphenylene with Primary Amines,Hinokimoto Akira,Tashiro Mizuki,Kitagawa Yasutaka,Tanaka Daisuke,CHEMISTRY LETTERS,Vol. 47,No. 8,p. 1006-1009,2018年08月
  • Control of the Spin Dynamics of Single-Molecule Magnets by using a Quasi One-Dimensional Arrangement,Katoh Keiichi,Yamashita Satoshi,Yasuda Nobuhiro,Kitagawa Yasutaka,Breedlove Brian K,Nakazawa Yasuhiro,Yamashita Masahiro,ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,Vol. 57,No. 30,p. 9262-9267,2018年07月20日
  • One-Dimensional Chains of Paddlewheel-Type Dichromium(II,II) Tetraacetate Complexes: Study of Electronic Structure Influenced by σ- And π-Donation of Axial Linkers,Vol. 57,No. 9,p. 5371-5379,2018年05月07日,研究論文(学術雑誌)
  • Theoretical study on the gigantic effect of external static electric field application on the nonlinear optical properties of 1,2,3,5-dithiadiazolyl pi-radical dimers,Matsui Hiroshi,Yamane Masaki,Tonami Takayoshi,Nagami Takanori,Watanabe Kenichiro,Kishi Ryohei,Kitagawa Yasutaka,Nakano Masayoshi,MATERIALS CHEMISTRY FRONTIERS,Vol. 2,No. 4,p. 785-790,2018年04月01日
  • Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the Geometric Spin Arrangement,Vol. 140,No. 8,p. 2995-3007,2018年02月28日,研究論文(学術雑誌)
  • 近似スピン射影法の開発と多核遷移金属錯体の電子状態・分子構造・物性解明への展開,北河康隆,齋藤徹,山口兆,Bulletin of Japan Society of Coordination Chemistry (Accounts),Vol. 71,p. 57-68,2018年,研究論文(学術雑誌)
  • Tetranuclear Dysprosium(III) Quintuple-Decker Single-Molecule Magnet Prepared Using a π-Extended Phthalocyaninato Ligand with Two Coordination Sites,Keiichi Katoh,Takaumi Morita,Nobuhiro Yasuda,Wolfgang Wernsdorfer,Wolfgang Wernsdorfer,Wolfgang Wernsdorfer,Yasutaka Kitagawa,Brian K. Breedlove,Masahiro Yamashita,Masahiro Yamashita,Masahiro Yamashita,Chemistry - A European Journal,Vol. 24,No. 58,p. 15522-15528,2018年01月01日
  • Low coordinated mononuclear erbium(III) single-molecule magnets with C3v symmetry: A method for altering single-molecule magnet properties by incorporating hard and soft donors,Vol. 47,No. 2,p. 302-305,2018年,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)
  • Bis(dipyrrinato)zinc(II) Complex Chiroptical Wires: Exfoliation into Single Strands and Intensification of Circularly Polarized Luminescence,Vol. 139,No. 45,p. 16024-16027,2017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)
  • Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions,Vol. 136,p. 52-57,2017年11月,研究論文(学術雑誌)
  • 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 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)
  • Mechano-, thermo-, solvato-, and vapochromism in bis(acetato-kappa O-1)[4 '-(4-(diphenylamino)phenyl)](2,2 ': 60,2 ''-terpyridine-kappa(3) N, N ', N '') zinc(II) and its polymer,Vol. 53,No. 70,p. 9805-9808,2017年09月,研究論文(学術雑誌)
  • Mild Hydrogenation of Amides to Amines over a Platinum-Vanadium Bimetallic Catalyst,Vol. 56,No. 32,p. 9381-9385,2017年08月,研究論文(学術雑誌)
  • Oxygen Reduction to Water by a Cofacial Dimer of Iron(III)-Porphyrin and Iron(III)- Phthalocyanine Linked through a Highly Flexible Fourfold Rotaxane,Vol. 23,No. 31,p. 7508-7514,2017年06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)
  • Ferromagnetic Exchange Coupling in a Family of Mn-III Salen-Type Schiff-Base Out-of-Plane Dimers,Vol. 121,No. 22,p. 12454-12468,2017年06月,研究論文(学術雑誌)
  • Liquid/Liquid Interfacial Synthesis of a Click Nanosheet,Vol. 23,No. 35,p. 8443-8449,2017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 pi-conjugated fullerene flakes: open-shell character, aromaticity, and third-order nonlinear optical property,Vol. 30,No. 4,2017年04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)
  • 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)
  • 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)
  • Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex,Vol. 56,No. 3,p. 717-721,2017年01月,研究論文(学術雑誌)
  • Reparameterization of PM6 Applied to Organic Diradical Molecules,Vol. 120,No. 43,p. 8750-8760,2016年11月,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 pi-Structures,Vol. 21,No. 11,2016年11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)
  • 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)
  • Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift,Vol. 138,No. 17,p. 5666-5677,2016年05月,研究論文(学術雑誌)
  • Structure-Property Relationships of Bistable Multifunctional One-dimensional Rhodium-Semiquinonato Complex (Japanese Title: 双安定な多重機能性を示す一次元ロジウム- セミキノナト錯体の構造物性相関),Minoru Mitsumi,Yuji Miyazaki,Yasutaka Kitagawa,Nihon Kessho Gakkaishi,2016年03月,研究論文(学術雑誌)
  • Heteroleptic [Bis(oxazoline)](dipyrrinato)zinc(II) Complexes: Bright and Circularly Polarized Luminescence from an Originally Achiral Dipyrrinato Ligand,Vol. 55,No. 4,p. 1377-1381,2016年01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)
  • Syntheses and X-Ray Crystal Structures of Magnesium-Substituted Polyoxometalates,Chika Nozaki Kato,Nami Ukai,Daisuke Miyamae,Shunya Arata,Toshifumi Kashiwagi,Masaru Nagami,Toshiya Mori,Yusuke Kataoka,Yasutaka Kitagawa,Hidemitsu Uno,Advanced Topics in Crystallization,2015年06月,研究論文(学術雑誌)
  • Proton Order-Disorder Phenomena in a Hydrogen-Bonded Rhodium-eta(5)-Semiquinone Complex: A Possible Dielectric Response Mechanism,Vol. 21,No. 27,p. 9682-9696,2015年06月,研究論文(学術雑誌)
  • A photofunctional bottom-up bis(dipyrrinato)zinc(II) complex nanosheet,Vol. 6,2015年04月,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)
  • 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)
  • First Principle Calculations of Effective Exchange Integrals:Comparison between SR (BS) and MR Computational Results,Vol. 1642,p. 15-29,2015年,研究論文(国際会議プロシーディングス)
  • Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface,Vol. 88,No. 1,p. 149-161,2015年01月,研究論文(学術雑誌)
  • Self-Alignment of Low-Valent Octanuclear Palladium Atoms,Vol. 54,No. 3,p. 1016-1021,2015年01月,研究論文(学術雑誌)
  • Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH,Vol. 119,No. 2,p. 369-376,2015年01月,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 Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes,Vol. 43,No. 6,p. 880-882,2014年06月,研究論文(学術雑誌)
  • Bistable Multifunctionality and Switchable Strong Ferromagnetic-to-Antiferromagnetic Coupling in a One-Dimensional Rhodium(I)-Semiquinonato Complex,Vol. 136,No. 19,p. 7026-7037,2014年05月,研究論文(学術雑誌)
  • DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex,Vol. 112,No. 7,p. 995-1001,2014年04月03日,研究論文(学術雑誌)
  • Facile Preparation of 1,5-Diazacyclooctanes from Unsaturated Imines: Effects of the Hydroxyl Groups on [4+4] Dimerization,Vol. 25,No. 7,p. 1026-1030,2014年04月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes XIX: Labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II,Vol. 112,No. 3-4,p. 485-507,2014年02月16日,研究論文(国際会議プロシーディングス)
  • DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl,Vol. 112,No. 3-4,p. 365-378,2014年02月,研究論文(学術雑誌)
  • DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster,Vol. 112,No. 3-4,p. 385-392,2014年02月,研究論文(学術雑誌)
  • Strongly Luminous Tetranuclear Gold(I) Complexes Supported by Tetraphosphine Ligands, meso- or rac-Bis[(diphenylphosphinomethyl)phenylphosphino]methane,Vol. 20,No. 6,p. 1577-1596,2014年02月,研究論文(学術雑誌)
  • Asymmetric dinuclear bis(dipyrrinato)zinc(II) complexes: broad absorption and unidirectional quantitative exciton transmission,Vol. 50,No. 44,p. 5881-5883,2014年,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis (Reprinted from),Vol. 66,p. 283-293,2013年12月
  • DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex,Vol. 66,p. 97-101,2013年12月,研究論文(学術雑誌)
  • X-ray Magnetic Circular Dichroism Investigation of the Electron Transfer Phenomena Responsible for Magnetic Switching in a Cyanide-Bridged [CoFe] Chain,Vol. 52,No. 24,p. 13956-13962,2013年12月,研究論文(学術雑誌)
  • Photophysical properties of mono- and di-nuclear platinum(II) complexes with the tridentate ligand 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine: A DFT and TDDFT study,Vol. 743,p. 163-169,2013年10月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis,Vol. 57,p. 138-149,2013年07月,研究論文(学術雑誌)
  • A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications,Vol. 9,No. 7,p. 2974-2980,2013年07月,研究論文(学術雑誌)
  • π-conjugated trinuclear group-9 metalladithiolenes with a triphenylene backbone,Vol. 52,No. 13,p. 7411-7416,2013年07月01日,研究論文(学術雑誌)
  • DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen,Vol. 579,p. 94-99,2013年07月,研究論文(学術雑誌)
  • meso-Alkynyl BODIPYs: Structure, Photoproperties, -Extension, and Manipulation of Frontier Orbitals,Vol. 8,No. 4,p. 723-727,2013年04月,研究論文(学術雑誌)
  • Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene,Vol. 113,No. 4,p. 437-442,2013年02月15日,研究論文(学術雑誌)
  • Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems,Vol. 113,No. 3,p. 290-295,2013年02月05日,研究論文(国際会議プロシーディングス)
  • Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems,Vol. 66,p. 228-244,2013年,研究論文(学術雑誌)
  • Consistent scheme for computing standard hydrogen electrode and redox potentials,Vol. 34,No. 1,p. 21-26,2013年01月,研究論文(学術雑誌)
  • Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni-n (n=3, 5, 7) complexes,Vol. 42,No. 45,p. 16200-16208,2013年,研究論文(学術雑誌)
  • Efficient synthesis of 2,6,9-triazabicyclo[3.3.1]nonanes through amine-mediated formal [4+4] reaction of unsaturated imines,Vol. 53,No. 44,p. 5899-5902,2012年10月,研究論文(学術雑誌)
  • An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex,Vol. 7,No. 5,p. 907-910,2012年05月,研究論文(学術雑誌)
  • Density Functional Study of Manganese Complexes: Protonation Effects onGeometry and Magnetism,S. Yamanaka,K. Kanda,T. Saito,Y. Kitagawa,T. Kawakami,M. Ehara,M. Okumura,H. Nakamura,K. Yamaguchi,Progress in Theoretical Chemistry and Physics,Vol. 26,p. 461-473,2012年
  • Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?,Vol. 519-20,p. 134-140,2012年01月,研究論文(学術雑誌)
  • Theory of Chemical Bonds in Metalloenzymes. XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction,Vol. 112,No. 1,p. 121-135,2012年01月,研究論文(学術雑誌)
  • Fluorescent azadipyrrinato zinc(II) complex: hybridisation with a dipyrrinato ligand,Vol. 41,No. 46,p. 14035-14037,2012年,研究論文(学術雑誌)
  • Singlet-triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results,Vol. 130,No. 4-6,p. 739-748,2011年12月,研究論文(学術雑誌)
  • Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules,Vol. 130,No. 4-6,p. 749-763,2011年12月,研究論文(学術雑誌)
  • Continuous optimization methods for ground-state searches of spin clusters,Vol. 30,No. 18,p. 3218-3223,2011年11月28日,研究論文(国際会議プロシーディングス)
  • Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br-2,Vol. 30,No. 18,p. 3116-3120,2011年11月,研究論文(学術雑誌)
  • Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br-2,Vol. 30,No. 18,p. 3116-3120,2011年11月,研究論文(学術雑誌)
  • Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules,Vol. 30,No. 18,p. 3249-3255,2011年11月,研究論文(学術雑誌)
  • Ab initio study of magnetic interactions of manganese-oxide clusters,Vol. 30,No. 18,p. 3256-3261,2011年11月,研究論文(学術雑誌)
  • Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods,Vol. 115,No. 22,p. 5625-5631,2011年06月,研究論文(学術雑誌)
  • Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory,Vol. 84,No. 4,p. 366-375,2011年04月,研究論文(学術雑誌)
  • Modification of MOF catalysts by manipulation of counter-ions: Experimental and theoretical studies of photochemical hydrogen production from water over microporous diruthenium (II, III) coordination polymers,Vol. 23,No. 3-4,p. 287-296,2011年03月,研究論文(学術雑誌)
  • Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds,Vol. 505,No. 1-3,p. 11-15,2011年03月,研究論文(学術雑誌)
  • Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q,Vol. 23,No. 1-2,p. 83-87,2011年,研究論文(学術雑誌)
  • Theoretical studies on the structural and magnetic property of arginase active site,Vol. 23,No. 1-2,p. 22-28,2011年,研究論文(学術雑誌)
  • Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited,Vol. 23,No. 3-4,p. 329-336,2011年,研究論文(学術雑誌)
  • Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,Vol. 110,No. 15,p. 3053-3060,2010年12月,研究論文(学術雑誌)
  • Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh-2(CH3COO)(4)(L)(2)] (L = H2O, Free): Broken Symmetry Approach,Vol. 83,No. 12,p. 1481-1488,2010年12月,研究論文(学術雑誌)
  • Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex,Vol. 110,No. 15,p. 3101-3128,2010年12月,研究論文(学術雑誌)
  • UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems,Vol. 110,No. 15,p. 3015-3026,2010年12月,研究論文(学術雑誌)
  • Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species,Vol. 110,No. 15,p. 2955-2981,2010年12月,研究論文(学術雑誌)
  • DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules,Vol. 110,No. 15,p. 2903-2911,2010年12月,研究論文(学術雑誌)
  • Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,Vol. 110,No. 15,p. 3053-3060,2010年12月,研究論文(学術雑誌)
  • Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,Vol. 110,No. 15,p. 3053-3060,2010年12月,研究論文(学術雑誌)
  • Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile,Vol. 114,No. 45,p. 12116-12123,2010年11月,研究論文(学術雑誌)
  • A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods,Vol. 498,No. 4-6,p. 253-258,2010年10月,研究論文(学術雑誌)
  • Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity,Vol. 110,No. 12,p. 2221-2230,2010年10月,研究論文(学術雑誌)
  • Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations,Vol. 114,No. 30,p. 7967-7974,2010年08月,研究論文(学術雑誌)
  • Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin,Vol. 954,No. 1-3,p. 98-104,2010年08月,研究論文(学術雑誌)
  • Hydrogen Production from Water Using Novel Three-dimensional Interpenetrated Zn-Pd Coordination Polymer,Vol. 39,No. 8,p. 878-880,2010年08月,研究論文(学術雑誌)
  • Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh-2(p-BDC)(2)](n),Vol. 39,No. 4,p. 358-359,2010年04月,研究論文(学術雑誌)
  • Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?,Vol. 368,No. 1-2,p. 1-6,2010年02月,研究論文(学術雑誌)
  • MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions,Vol. 108,No. 19-20,p. 2559-2578,2010年,研究論文(学術雑誌)
  • MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals,Vol. 108,No. 19-20,p. 2533-2541,2010年,研究論文(学術雑誌)
  • Spin contamination error in optimized geometry of singlet carbene ( 1A1) by broken-symmetry method,Vol. 113,No. 52,p. 15041-15046,2009年12月31日,研究論文(学術雑誌)
  • Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene With Molecular Oxygen and Iron-Oxo Species Are Revisited,Vol. 109,No. 15,p. 3745-3766,2009年12月,研究論文(学術雑誌)
  • Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited,Vol. 109,No. 15,p. 3723-3744,2009年12月,研究論文(学術雑誌)
  • Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins,Vol. 109,No. 15,p. 3649-3658,2009年12月,研究論文(学術雑誌)
  • Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2,Vol. 109,No. 15,p. 3641-3648,2009年12月,研究論文(学術雑誌)
  • Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation,Vol. 109,No. 15,p. 3632-3640,2009年12月,研究論文(学術雑誌)
  • Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems,Vol. 113,No. 52,p. 15281-15297,2009年12月,研究論文(学術雑誌)
  • Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method,Vol. 113,No. 52,p. 15041-15046,2009年12月,研究論文(学術雑誌)
  • BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects,Vol. 109,No. 14,p. 3315-3324,2009年11月,研究論文(学術雑誌)
  • Transition state optimization based on approximate spin-projection (AP) method,Vol. 483,No. 1-3,p. 168-171,2009年11月,研究論文(学術雑誌)
  • Electroconductive Porous Coordination Polymer Cu[Cu(pdt)(2)] Composed of Donor and Acceptor Building Units,Vol. 48,No. 19,p. 9048-9050,2009年10月,研究論文(学術雑誌)
  • Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA,Vol. 113,No. 38,p. 12790-12795,2009年09月,研究論文(学術雑誌)
  • Syntheses Structures and Solid-State Properties of MMX Mixed-Valence Chains [NiII/III2(RCS2)4I]∞ (R = Et,n-Pr and n-Bu): Evidence of a Spin-Peierls Transition,M. Mitsumi,Y. Yoshida,A. Kohyama,Y. Kitagawa,Y. Ozawa,M. Kobayashi,K. Toriumi,M. Tadokoro,N. Ikeda,M. Okumura,M. Kurmoo,Inorg. Chem.,Vol. 48,No. 14,p. 6680-6691,2009年07月,研究論文(学術雑誌)
  • 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)
  • Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions,Vol. 28,No. 9-10,p. 2044-2052,2009年06月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases,Vol. 28,No. 9-10,p. 1945-1949,2009年06月,研究論文(学術雑誌)
  • Theoretical calculations of the pressure effect for the beta-phase of p-NPNN,Vol. 28,No. 9-10,p. 1898-1902,2009年06月,研究論文(学術雑誌)
  • Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN,Vol. 28,No. 9-10,p. 1768-1775,2009年06月,研究論文(学術雑誌)
  • Theoretical study of magnetic interaction between C-60 anion radicals,Vol. 28,No. 9-10,p. 1750-1753,2009年06月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases,Vol. 28,No. 9-10,p. 1714-1717,2009年06月,研究論文(学術雑誌)
  • A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds,Vol. 28,No. 9-10,p. 1628-1633,2009年06月,研究論文(学術雑誌)
  • Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method,Vol. 143,No. 3-4,p. 282-285,2009年05月,研究論文(学術雑誌)
  • Theoretical Studies on Electronic Structures and Magnetic Interactions of K4[Pt2(pop)4X]・2H2O (X=Cl,Br) Complexes,Y. Kitagawa,M. Ito,Y. Nakanishi,T. Saito,S. Yamada,T. Kawakami,M. Okumura,K. Yamaguchi,Polyhedron,2009年04月,研究論文(学術雑誌)
  • Electronic structure and UV absorption spectra of metal-mediate DNA: an approach from theoretical chemistry.,Matsui T,Miyachi H,Nakanishi Y,Shigeta Y,Kitagawa Y,Okumura M,Hirao K,Nucleic acids symposium series (2004),No. 53,p. 181-182,2009年
  • N-Bands Hubbard Models. IV. Comparisons of Electron- or Hole-Doped Quaternary Oxypictides LaOMPn Superconductors With Cuprates,Vol. 108,No. 15,p. 3016-3041,2008年12月,研究論文(学術雑誌)
  • Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species,Vol. 108,No. 15,p. 2950-2965,2008年12月,研究論文(学術雑誌)
  • DFT Study for the Heterojunction Effect in the Precious Metal Clusters,Vol. 108,No. 15,p. 2888-2895,2008年12月,研究論文(学術雑誌)
  • Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters,Vol. 108,No. 15,p. 2881-2887,2008年12月,研究論文(学術雑誌)
  • Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities,Vol. 459,No. 1-6,p. 133-136,2008年06月,研究論文(学術雑誌)
  • Theoretical investigation of the magnetic interactions of Ni-9 complexes,Vol. 112,No. 17,p. 4020-4028,2008年05月,研究論文(学術雑誌)
  • Theoretical studies on the structure and effective exchange integral (J(ab)) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method,Vol. 456,No. 1-3,p. 76-79,2008年04月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450,Vol. 108,No. 4,p. 631-650,2008年03月,研究論文(学術雑誌)
  • 1S1-3 4Fe-4Sクラスターの電子状態と水素結合の効果 : 第一原理計算からのアプローチ(1S1 遷移金属の生物物理-若手研究者の挑戦,第46回日本生物物理学会年会),北河 康隆,生物物理,一般社団法人 日本生物物理学会,Vol. 48,No. 0,2008年
  • DFT studies of the characteristics of Pd-Pt core-shell clusters,Vol. 34,No. 8-9,p. 737-742,2008年,研究論文(学術雑誌)
  • Theoretical Calculations of the Characteristics of Precious Metal Clusters,Vol. 1046,p. 28-+,2008年,研究論文(国際会議プロシーディングス)
  • Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucieotide reductase and the related species,Vol. 107,No. 15,p. 3250-3265,2007年12月,研究論文(学術雑誌)
  • Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease,Vol. 107,No. 15,p. 3094-3102,2007年12月,研究論文(学術雑誌)
  • Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations,Vol. 446,No. 1-3,p. 228-232,2007年09月,研究論文(学術雑誌)
  • Approximately spin-projected geometry optimization method and its application to di-chromium systems,Vol. 442,No. 4-6,p. 445-450,2007年07月,研究論文(学術雑誌)
  • Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes,Vol. 26,No. 9-11,p. 2367-2374,2007年06月,研究論文(学術雑誌)
  • A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster,Vol. 26,No. 9-11,p. 2335-2341,2007年06月,研究論文(学術雑誌)
  • Theoretical studies of d-d magnetic interaction in organic superconductors,Vol. 26,No. 9-11,p. 2304-2308,2007年06月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system,Vol. 26,No. 9-11,p. 2216-2224,2007年06月,研究論文(学術雑誌)
  • Theoretical studies of magnetic interaction of organic pi-radicals on gold cluster surface,Vol. 26,No. 9-11,p. 2179-2182,2007年06月,研究論文(学術雑誌)
  • Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes,Vol. 26,No. 9-11,p. 2154-2160,2007年06月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters,M. Shoji,K. Koizumi,Y. Kitagawa,S. Yamanaka,M. Okumura,K. Yamaguchi,Int. J. Quant. Chem.,2007年04月,研究論文(学術雑誌)
  • Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]- and [Mn(C5(CH3)5)2]+[TCNQ]-,K. Koizumi,M. Shoji,Y. Kitagawa,R. Takeda,S. Yamanaka,T. Kawakami,M. Okumura,K. Yamaguchi,Polyhedron,2007年04月,研究論文(学術雑誌)
  • Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl,M. Takenaka,T. Taniguchi,T. Kawakami,Y. Kitagawa,M. Okumura,K. Yamaguchi,Chem. Lett.,Vol. 36,No. 8,p. 1000-1001,2007年04月,研究論文(学術雑誌)
  • Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory,Vol. 310,No. 2,p. E492-E494,2007年03月,研究論文(学術雑誌)
  • First principal calculations of effective exchange integrals for copper oxides and isoelectronic species,Vol. 241,p. 223-+,2007年,研究論文(国際会議プロシーディングス)
  • Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster,Vol. 107,No. 1,p. 116-133,2007年01月,研究論文(学術雑誌)
  • Preparation, structure, and magnetic interaction of a Mn(hfac)(2)-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)(2)](2) chain complex,No. 24,p. 2485-2487,2007年,研究論文(学術雑誌)
  • Theoretical study of H2O and O-2 adsorption on Au small clusters,Vol. 40,No. 1,p. 40-44,2007年,研究論文(学術雑誌)
  • Geometry optimization without spin contamination error - Approximately spin projected optimization method,Vol. 2,p. 334-+,2007年,研究論文(国際会議プロシーディングス)
  • Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe-7S] core,Vol. 106,No. 15,p. 3288-3302,2006年12月,研究論文(学術雑誌)
  • A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems,Vol. 432,No. 1-3,p. 343-347,2006年12月,研究論文(学術雑誌)
  • The electronic structure and magnetic property of mu-hydroxo bridged manganese porphyrin dimer,Vol. 38,No. 1,p. 193-197,2006年04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,研究論文(学術雑誌)
  • Hybrid-density functional study of magnetism and ligand control in Ni-9 complexes,Vol. 421,No. 4-6,p. 483-487,2006年04月,研究論文(学術雑誌)
  • 誌上セミナー 分子磁性の理論(その16:最終回)BECからBCSへのクロスオーバーと高温超伝導発現機構,川上 貴資,北河 康隆,山木 大輔,固体物理,アグネ技術センタ-,Vol. 41,No. 3,p. 157-169,2006年03月
  • DFT studies of interaction of ir cluster with O-2, CO and NO,Vol. 111,No. 3-4,p. 311-315,2006年02月,研究論文(学術雑誌)
  • The Nature of Effective Exchange Interactions,p. 201-228,2006年,論文集(書籍)内論文
  • Theoretical study on the electronic structure of [4Fe-4S] cluster,Vol. 7A-B,p. 499-502,2006年,研究論文(国際会議プロシーディングス)
  • Hybrid-DFT study on the high-valent metal-oxo bonds in manganese porphyrins and related species,Vol. 7A-B,p. 268-+,2006年,研究論文(国際会議プロシーディングス)
  • Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster,Vol. 455,p. 135-141,2006年,研究論文(学術雑誌)
  • Search for the ground states of ising spin clusters by using the genetic algorithms,Vol. 105,No. 6,p. 645-654,2005年12月20日,研究論文(国際会議プロシーディングス)
  • Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case,Vol. 105,No. 6,p. 605-614,2005年12月,研究論文(学術雑誌)
  • Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters,Vol. 105,No. 6,p. 628-644,2005年12月,研究論文(学術雑誌)
  • Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials,Vol. 105,No. 6,p. 655-671,2005年12月,研究論文(学術雑誌)
  • Chemical bonding, less screening, and Hund's rule revisited,Vol. 105,No. 6,p. 687-700,2005年12月,研究論文(学術雑誌)
  • 誌上セミナー 分子磁性の理論(その14)CuOと等電子的なπ-d,π-Rおよび関連物質系の分子設計,川上 貴資,北河 康隆,山木 大輔,固体物理,アグネ技術センタ-,Vol. 40,No. 12,p. 931-946,2005年12月
  • Ab initio GSO-DFT study of spin-frustrated transition metal systems,Vol. 24,No. 16-17,p. 2784-2788,2005年11月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions between Ni(II) ions in urease,Vol. 24,No. 16-17,p. 2778-2783,2005年11月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni-5 and Ni-7 complexes,Vol. 24,No. 16-17,p. 2751-2757,2005年11月,研究論文(学術雑誌)
  • Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer,Vol. 24,No. 16-17,p. 2720-2725,2005年11月,研究論文(学術雑誌)
  • Theoretical studies on dissociation of metal-carbon bond in Cobalamin: Formulation and calculation,Vol. 24,No. 16-17,p. 2745-2750,2005年11月,研究論文(学術雑誌)
  • Theoretical direct evaluation of inter-dimer J values in BETS salts,Vol. 24,No. 16-17,p. 2382-2388,2005年11月,研究論文(学術雑誌)
  • A theoretical study of zero-field splitting of organic biradicals,Vol. 24,No. 16-17,p. 2708-2715,2005年11月,研究論文(学術雑誌)
  • Theoretical study on the magnetic interactions of active site in hemerythrin,Vol. 24,No. 16-17,p. 2701-2707,2005年11月,研究論文(学術雑誌)
  • Dynamical steric effect in the decomposition of methyl chloride on a silicon surface,Vol. 95,No. 17,2005年10月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interaction in one-dimensional CunBrm (S=1/2) chains,Vol. 154,No. 1-3,p. 317-320,2005年09月,研究論文(学術雑誌)
  • Theoretical studies of magnetic interaction in pi-radical thiol and Gold hybrid systems,Vol. 154,No. 1-3,p. 313-316,2005年09月,研究論文(学術雑誌)
  • The interaction of neutral and charged Au clusters with O-2, CO and H-2,Vol. 291,No. 1-2,p. 37-44,2005年09月,研究論文(学術雑誌)
  • 誌上セミナー 分子磁性の理論(その12)(MX)n,(MMX)n錯体における金属-金属間相互作用の理論,北河 康隆,山中 秀介,奥村 光隆,固体物理,アグネ技術センタ-,Vol. 40,No. 8,p. 559-570,2005年08月
  • 誌上セミナー 分子磁性の理論(その11)金属-金属(M-M)結合の理論と強相関電子系への展開,北河 康隆,山中 秀介,西野 正理,固体物理,アグネ技術センタ-,Vol. 40,No. 7,p. 471-483,2005年07月
  • 誌上セミナー 分子磁性の理論(その10)原子・分子系で用いられているKS-DFT/Hybrid DFTの基礎,山中 秀介,北河 康隆,奥村 光隆,固体物理,アグネ技術センタ-,Vol. 40,No. 6,p. 389-405,2005年06月
  • 誌上セミナー 分子磁性の理論(その9)低遮蔽則とフント則再訪,山中 秀介,北河 康隆,奥村 光隆,固体物理,アグネ技術センタ-,Vol. 40,No. 5,p. 315-325,2005年05月
  • 誌上セミナー 分子磁性の理論(その7)遺伝的アルゴリズムのモンテカルロ法への導入,小田 彰史,北河 康隆,重田 育照,固体物理,アグネ技術センタ-,Vol. 40,No. 3,p. 163-175,2005年03月
  • 誌上セミナー 分子磁性の理論(その6)遺伝的アルゴリズムによるスピンクラスターの最安定状態の探索,小田 彰史,北河 康隆,奥村 光隆,固体物理,アグネ技術センタ-,Vol. 40,No. 2,p. 79-93,2005年02月
  • Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores,Vol. 100,No. 6,p. 887-906,2004年12月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (H-n) and copper bromide (CunBrm),Vol. 100,No. 6,p. 907-917,2004年12月,研究論文(学術雑誌)
  • Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method,Vol. 100,No. 6,p. 927-936,2004年12月,研究論文(学術雑誌)
  • The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and mu-oxo-bridged manganese porphyrin dimer,Vol. 100,No. 6,p. 943-956,2004年12月,研究論文(学術雑誌)
  • 誌上セミナー 分子磁性の理論(その5)遺伝的アルゴリズムのスピンクラスターへの適用,小田 彰史,北河 康隆,奥村 光隆,固体物理,アグネ技術センタ-,Vol. 39,No. 12,p. 907-918,2004年12月
  • Theoretical studies on electronic states of Rh-C-60. Possibility of a room-temperature organic ferromagnet,Vol. 9,No. 9,p. 792-807,2004年09月,研究論文(学術雑誌)
  • Direct Production of Hydrogen Peroxide from H2 and O 2 over Highly Dispersed Au catalysts,Vol. 32,No. 9,p. 822-823,2003年09月05日,研究論文(学術雑誌)
  • Magnetic effective density functional studies on electronic states of Cr-2(pyphos)(4) and Pt2Cr2(pyphos)(4)(CH3)(4),Vol. 22,No. 14-17,p. 2019-2025,2003年07月,研究論文(学術雑誌)
  • Preparation and magnetic properties of Mn(hfaC)(2)-complexes of 2-(5-pyrimidinyl)- and 2-(3-pyridyl)-substituted nitronyl nitroxides,Vol. 42,No. 10,p. 3221-3228,2003年05月,研究論文(学術雑誌)
  • Theoretical studies on electoronic states of Rh-C-60,Vol. 135,No. 1-3,p. 779-780,2003年04月,研究論文(学術雑誌)
  • Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals,Vol. 137,No. 1-3,p. 1259-1260,2003年04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,K. Yamaguchi,M. Nakano,H. Nagao,M. Okumura,S. Yamanaka,T. Kawakami,D. Yamaki,M. Nishino,Y. Shigeta,Y. Kitagawa,Y. Takano,M. Takahata,R. Takeda,Bull. Korea. Chem. Soc., 2003, 24, 864-880,2003年04月,研究論文(学術雑誌)
  • Theoretical studies of molecule-based magnetic conductors,K. Yamaguchi,T. Kawakami,T. Taniguchi,S. Nakano,Y. Kitagawa,H. Nagao,T. Ohsaku,R. Takeda,Polyhedron, 2003, 22, 2077-2090,2003年04月,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF, BETS, TMTTF and TMTSF,T. Kawakami,T. Taniguchi,S. Nakano,Y. Kitagawa,K. Yamaguchi,Polyhedron, 2003, 22, 2051-2065,2003年04月,研究論文(学術雑誌)
  • Hybrid DFT study of electronic structure on quasi- one-dimensional halogen-bridged binuclear metal complexes (MMX),S. Nakano,Y. Kitagawa,T. Kawakami,K. Yamaguchi,Polyhedron, 2003, 22, 2027-2038,2003年04月,研究論文(学術雑誌)
  • Theoretical studies on electoronic states of Rh-C-60,Vol. 135,No. 1-3,p. 779-780,2003年04月,研究論文(学術雑誌)
  • Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters,Vol. 133-134,p. 593-595,2003年03月13日,研究論文(国際会議プロシーディングス)
  • Theoretical studies on effective parameters for ionic radical clusters: Possibility of organic magnetic metals,Vol. 133-134,p. 589-591,2003年03月13日,研究論文(国際会議プロシーディングス)
  • Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods,Vol. 133-134,p. 565-567,2003年03月13日,研究論文(国際会議プロシーディングス)
  • N-band hubbard models II: Cooperative mechanisms of electron-phonon, electron correlation, and many-band effects toward high-T-c superconductors,Vol. 92,No. 1,p. 47-70,2003年03月,研究論文(学術雑誌)
  • Systematic comparisons between broken symmetry and symmetry-adapted approaches to transition states by chemical indices: A case study of the Diels-Alder reactions,Vol. 107,No. 5,p. 682-694,2003年02月,研究論文(学術雑誌)
  • Analytical and ab initio studies of effective exchange interactions, polyradical charcter, unpaired electron density and information entropy in radical clusters (R)N: Allyl radical cluster (N = 2–10) and hydrogen radical cluster (N = 50),Kizashi Yamaguchi,Takashi Kawakami,Yu Takano,Yasutaka Kitagawa,Yoshifumi Yamashita,Harunori Fujita,International Journal of Quantum Chemistry,Wiley,Vol. 90,No. 1,p. 370-385,2002年08月21日,研究論文(学術雑誌)
  • Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods,Vol. 100,No. 16,p. 2641-2652,2002年08月,研究論文(学術雑誌)
  • Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach,Vol. 100,No. 11,p. 1829-1838,2002年06月,研究論文(学術雑誌)
  • Spin-mediated superconductivity in cuprates, organic conductors and pi-d conjugated systems,Vol. 226,No. 1-2,p. 235-249,2002年03月,研究論文(学術雑誌)
  • Extended Hartree–Fock (EHF) theory of chemical reactions VI. Hybrid DFT and post-Hartree–Fock approaches for concerted and non-concerted transition structures of the Diels–Alder reaction,Hiroshi Isobe,Yu Takano,Yasutaka Kitagawa,Takashi Kawakami,Syusuke Yamanaka,Kizashi Yamaguchi,K. N. Houk,Molecular Physics,Taylor & Francis,Vol. 100,No. 6,p. 717-727,2002年03月,研究論文(学術雑誌)
  • Theoretical studies on magnetic properties of TCNQ organic crystals with ab initio and DFT methods,Vol. 376,p. 411-416,2002年,研究論文(学術雑誌)
  • Theoretical studies on pi-d magnetic interactions between BETS donor and transition metal halides in kappa-BETS2MX4 crystals,Vol. 379,p. 489-494,2002年,研究論文(学術雑誌)
  • Theoretical study on the magnetic interaction for manganese oxides,Vol. 376,No. 1,p. 335-340,2002年,研究論文(学術雑誌)
  • Field-induced superconductivity,H.Nagao,H.Saito,R.Suzuki,Y.Kitagawa,T.Kawakami,K.Yamaguchi,Molecular Crystals and Liquid Crystals,Vol. 379,p. 495-500,2002年,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions of aligned tetrametal system by using hybrid density functional method,Vol. 376,p. 347-352,2002年,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional (MEDF) method,Vol. 379,p. 525-530,2002年,研究論文(学術雑誌)
  • Possibilities of molecular magnetic metals and high T-c superconductors in field effect transistor configurations,Vol. 85,No. 4-5,p. 619-635,2001年11月,研究論文(学術雑誌)
  • Theoretical studies on field-induced superconductivity in molecular crystals,Vol. 85,No. 4-5,p. 608-618,2001年11月,研究論文(学術雑誌)
  • EHF theory of chemical reactions V. Nature of manganese-oxygen bonds by hybrid density functional theory (DFT) and coupled-cluster (CC) methods,Vol. 85,No. 1,p. 34-43,2001年10月05日,研究論文(学術雑誌)
  • Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals,Vol. 84,No. 5,p. 592-600,2001年09月15日,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes,Vol. 20,No. 11-14,p. 1189-1196,2001年05月30日,研究論文(国際会議プロシーディングス)
  • Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide,Vol. 20,No. 11-14,p. 1235-1242,2001年05月,研究論文(学術雑誌)
  • Theoretical investigation on the magnetic interaction of the tetrathiafulvalene-nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors,Vol. 20,No. 11-14,p. 1169-1176,2001年05月,研究論文(学術雑誌)
  • Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity,Vol. 20,No. 11-14,p. 1197-1206,2001年05月,研究論文(学術雑誌)
  • Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches,Taku Onishi,Yu Takano,Yasutaka Kitagawa,Takashi Kawakami,Yasunori Yoshioka,Kizashi Yamaguchi,Polyhedron,Elsevier,Vol. 20,No. 11-14,p. 1177-1184,2001年05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)
  • Theoretical studies on the proton and electron transfer (PET) in a pseudo one-dimensional hydrogen bonded network system,Vol. 90,No. 1-3,p. 69-74,2001年02月,研究論文(学術雑誌)
  • Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence,Vol. 113,No. 23,p. 10486-10504,2000年12月,研究論文(学術雑誌)
  • Density functional and post-Hartree-Fock studies on effective exchange interaction of d-pi-d conjugated systems involving m-phenylene-type bridge,Vol. 80,No. 4-5,p. 681-691,2000年11月,研究論文(学術雑誌)
  • Theoretical studies on magnetic behavior in clusters by the genetic algorithms,Vol. 80,No. 4-5,p. 646-656,2000年11月,研究論文(学術雑誌)
  • Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters,Vol. 198,p. 265-295,2000年03月,研究論文(学術雑誌)
  • Theoretical study of the antiferromagnetic model clusters for K2MX4 type solids,Vol. 343,p. 451-456,2000年,研究論文(学術雑誌)
  • Molecular simulations of argon, nitrogen, and hydrogen adsorption in microporous complexes,Vol. 342,p. 285-290,2000年,研究論文(学術雑誌)
  • Theoretical studies on radical spin arrangements in the cavity of nanoporous complexes,Vol. 343,p. 533-538,2000年,研究論文(学術雑誌)
  • Theoretical studies on magnetic interaction of Mn-π conjugated systems,Yu Takano,Tomohisa Soda,Yasutaka Kitagawa,Taku Onishi,Yasunori Yoshioka,Kizashi Yamaguchi,Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals,Taylor & Francis,Vol. 342,No. 1,p. 291-296,2000年,研究論文(学術雑誌)
  • Theoretical studies on magnetic interactions of dichromium tetraacetate by using hybrid density functional theory,Yasutaka Kitagawa,Tomohisa Soda,Taku Onishi,Yu Takano,Yasunori Yoshioka,Kizashi Yamaguchi,Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals,Taylor & Francis,Vol. 343,No. 1,p. 145-150,2000年,研究論文(国際会議プロシーディングス)
  • Theoretical studies on magnetic interaction of di-µ-oxo bridged manganese dimers,Tomohisa Soda,Yasutaka Kitagawa,Taku Onishi,Yu Takano,Yasunori Yoshioka,Kizashi Yamaguchi,Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals,Taylor & Francis,Vol. 343,No. 1,p. 475-480,2000年,研究論文(学術雑誌)
  • Theoretical studies of the antiferromagnetic model clusters for K2MX4 type solids,Taku Onishi,Tomohisa Soda,Yasutaka Kitagawa,Yu Takano,Daisuke Yamaki,Satoshi Takamizawa,Yasunori Yoshioka,Kizashi Yamaguchi,Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals,Taylor & Francis,Vol. 343,No. 1,p. 133-138,2000年,研究論文(国際会議プロシーディングス)
  • Theoretical study on necessary conditions for reversible photoinduced magnetization: Cobalt-iron cyanide system,Vol. 343,No. 1,p. 469-474,2000年,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)
  • Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets,Vol. 102,No. 1-6,p. 328-345,1999年06月,研究論文(学術雑誌)
  • Ultraviolet photoemission spectroscopy studies of conducting polymer polypyrrole: Dopant effect on a conjugated polymer system,Vol. 273,No. 1-2,p. 225-228,1996年02月,研究論文(学術雑誌)

MISC

  • Diffuse Unoccupied Molecular Orbital of Rubrene Causing Image-Potential State Mediated Excitation,Vol. 117,No. 39,p. 20098-20103,2013年10月
  • Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes,Vol. 428,2013年
  • Vibrational frequency without Spin Contamination Error - Approximately Spin Projected Force Constant,Vol. 1504,p. 879-882,2012年
  • Theory of Chemical Bonds in Metalloenzymes - Manganese Oxides Clusters in the Oxygen Evolution Center,Vol. 1504,p. 63-79,2012年
  • I-V Characteristics of Several Modified DNA Bases,Vol. 1504,p. 891-894,2012年
  • タンパク質内アミノ酸側鎖の酸解離定数の新規算出法と応用,松井亨,馬場剛史,安田奈都美,神谷克政,北河康隆,重田育照,奥村光隆,分子科学討論会講演プログラム&要旨(Web),Vol. 5th,2011年
  • Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,Vol. 110,No. 15,p. 3053-3060,2010年12月
  • Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,Vol. 110,No. 15,p. 3053-3060,2010年12月
  • Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity,Vol. 110,No. 12,p. 2221-2230,2010年10月
  • Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity,Vol. 110,No. 12,p. 2221-2230,2010年10月
  • 一次元ロジウム(I)―セミキノナト錯体の構造相転移と強磁性,山崎翔太,満身稔,西谷崇,鳥海幸四郎,北河康隆,GORSKA Natalia,宮崎裕司,稲葉章,錯体化学討論会講演要旨集,Vol. 60th,2010年09月16日
  • Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations,Vol. 114,No. 30,p. 7967-7974,2010年08月
  • Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin,Vol. 954,No. 1-3,p. 98-104,2010年08月
  • Hydrogen Production from Water Using Novel Three-dimensional Interpenetrated Zn-Pd Coordination Polymer,Vol. 39,No. 8,p. 878-880,2010年08月
  • Hydrogen Production from Water Using Novel Three-dimensional Interpenetrated Zn-Pd Coordination Polymer,Vol. 39,No. 8,p. 878-880,2010年08月
  • Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin,Vol. 954,No. 1-3,p. 98-104,2010年08月
  • Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations,Vol. 114,No. 30,p. 7967-7974,2010年08月
  • Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh-2(p-BDC)(2)](n),Vol. 39,No. 4,p. 358-359,2010年04月
  • Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh-2(p-BDC)(2)](n),Vol. 39,No. 4,p. 358-359,2010年04月
  • Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?,Vol. 368,No. 1-2,p. 1-6,2010年02月
  • Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?,Vol. 368,No. 1-2,p. 1-6,2010年02月
  • Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method,Vol. 113,No. 52,p. 15041-15046,2009年12月
  • Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene With Molecular Oxygen and Iron-Oxo Species Are Revisited,Vol. 109,No. 15,p. 3745-3766,2009年12月
  • Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited,Vol. 109,No. 15,p. 3723-3744,2009年12月
  • Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins,Vol. 109,No. 15,p. 3649-3658,2009年12月
  • Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2,Vol. 109,No. 15,p. 3641-3648,2009年12月
  • Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation,Vol. 109,No. 15,p. 3632-3640,2009年12月
  • Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems,Vol. 113,No. 52,p. 15281-15297,2009年12月,書評論文,書評,文献紹介等
  • Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method,Vol. 113,No. 52,p. 15041-15046,2009年12月
  • Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems,Vol. 113,No. 52,p. 15281-15297,2009年12月,書評論文,書評,文献紹介等
  • Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation,Vol. 109,No. 15,p. 3632-3640,2009年12月
  • Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2,Vol. 109,No. 15,p. 3641-3648,2009年12月
  • Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins,Vol. 109,No. 15,p. 3649-3658,2009年12月
  • Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene With Molecular Oxygen and Iron-Oxo Species Are Revisited,Vol. 109,No. 15,p. 3745-3766,2009年12月
  • Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited,Vol. 109,No. 15,p. 3723-3744,2009年12月
  • BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects,Vol. 109,No. 14,p. 3315-3324,2009年11月
  • Transition state optimization based on approximate spin-projection (AP) method,Vol. 483,No. 1-3,p. 168-171,2009年11月
  • Transition state optimization based on approximate spin-projection (AP) method,Vol. 483,No. 1-3,p. 168-171,2009年11月
  • BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects,Vol. 109,No. 14,p. 3315-3324,2009年11月
  • Electroconductive Porous Coordination Polymer Cu[Cu(pdt)(2)] Composed of Donor and Acceptor Building Units,Vol. 48,No. 19,p. 9048-9050,2009年10月
  • Electroconductive Porous Coordination Polymer Cu[Cu(pdt)(2)] Composed of Donor and Acceptor Building Units,Vol. 48,No. 19,p. 9048-9050,2009年10月
  • Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA,Vol. 113,No. 38,p. 12790-12795,2009年09月
  • Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA,Vol. 113,No. 38,p. 12790-12795,2009年09月
  • Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence Chains, [Ni-2(II/III)(RCS2)(4)I](infinity) (R = Et, n-Pr and n-Bu): Evidence of a Spin-Peierls Transition,Vol. 48,No. 14,p. 6680-6691,2009年07月
  • Syntheses Structures and Solid-State Properties of MMX Mixed-Valence Chains [NiII/III2(RCS2)4I]∞ (R = Et,n-Pr and n-Bu): Evidence of a Spin-Peierls Transition,Inorg. Chem.,Vol. 48,No. 14,p. 6680-6691,2009年07月
  • Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions,Vol. 28,No. 9-10,p. 2044-2052,2009年06月
  • Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases,Vol. 28,No. 9-10,p. 1945-1949,2009年06月
  • Theoretical calculations of the pressure effect for the beta-phase of p-NPNN,Vol. 28,No. 9-10,p. 1898-1902,2009年06月
  • Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN,Vol. 28,No. 9-10,p. 1768-1775,2009年06月
  • Theoretical study of magnetic interaction between C-60 anion radicals,Vol. 28,No. 9-10,p. 1750-1753,2009年06月
  • Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases,Vol. 28,No. 9-10,p. 1714-1717,2009年06月
  • Theoretical studies on electronic structures and magnetic interactions of K-4[Pt-2(pop)(4)X] center dot 2H(2)O (X = Cl, Br) complexes,Vol. 28,No. 9-10,p. 1668-1671,2009年06月
  • A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds,Vol. 28,No. 9-10,p. 1628-1633,2009年06月
  • Quantum dynamic simulations for single molecular magnets using anisotropic spin models,Vol. 28,No. 9-10,p. 2092-2096,2009年06月
  • Quantum dynamic simulations for single molecular magnets using anisotropic spin models,Vol. 28,No. 9-10,p. 2092-2096,2009年06月
  • Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions,Vol. 28,No. 9-10,p. 2044-2052,2009年06月
  • Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases,Vol. 28,No. 9-10,p. 1945-1949,2009年06月
  • Theoretical calculations of the pressure effect for the beta-phase of p-NPNN,Vol. 28,No. 9-10,p. 1898-1902,2009年06月
  • Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN,Vol. 28,No. 9-10,p. 1768-1775,2009年06月
  • Theoretical study of magnetic interaction between C-60 anion radicals,Vol. 28,No. 9-10,p. 1750-1753,2009年06月
  • Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases,Vol. 28,No. 9-10,p. 1714-1717,2009年06月
  • Theoretical Studies on Electronic Structures and Magnetic Interactions of K4[Pt2(pop)4X]・2H2O (X=Cl,Br) Complexes,Polyhedron,Vol. 28,No. 9-10,p. 1668-1671,2009年06月
  • A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds,Vol. 28,No. 9-10,p. 1628-1633,2009年06月
  • Instability in Chemical Bonds from Broken-Symmetry Single-Reference to Symmetry-Adapted Multireference Approaches to Strongly Correlated Electron Systems,Vol. 1108,p. 20-+,2009年
  • N-Bands Hubbard Models. IV. Comparisons of Electron- or Hole-Doped Quaternary Oxypictides LaOMPn Superconductors With Cuprates,Vol. 108,No. 15,p. 3016-3041,2008年12月,書評論文,書評,文献紹介等
  • Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species,Vol. 108,No. 15,p. 2950-2965,2008年12月
  • Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters,Vol. 108,No. 15,p. 2881-2887,2008年12月
  • DFT Study for the Heterojunction Effect in the Precious Metal Clusters,Vol. 108,No. 15,p. 2888-2895,2008年12月
  • DFT Study for the Heterojunction Effect in the Precious Metal Clusters,Vol. 108,No. 15,p. 2888-2895,2008年12月
  • Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species,Vol. 108,No. 15,p. 2950-2965,2008年12月
  • N-Bands Hubbard Models. IV. Comparisons of Electron- or Hole-Doped Quaternary Oxypictides LaOMPn Superconductors With Cuprates,Vol. 108,No. 15,p. 3016-3041,2008年12月,書評論文,書評,文献紹介等
  • Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters,Vol. 108,No. 15,p. 2881-2887,2008年12月
  • Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities,Vol. 459,No. 1-6,p. 133-136,2008年06月
  • Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities,Vol. 459,No. 1-6,p. 133-136,2008年06月
  • Theoretical investigation of the magnetic interactions of Ni-9 complexes,Vol. 112,No. 17,p. 4020-4028,2008年05月
  • Theoretical investigation of the magnetic interactions of Ni-9 complexes,Vol. 112,No. 17,p. 4020-4028,2008年05月
  • Theoretical studies on the structure and effective exchange integral (J(ab)) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method,Vol. 456,No. 1-3,p. 76-79,2008年04月
  • Theoretical studies on the structure and effective exchange integral (J(ab)) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method,Vol. 456,No. 1-3,p. 76-79,2008年04月
  • Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450,Vol. 108,No. 4,p. 631-650,2008年03月
  • Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450,Vol. 108,No. 4,p. 631-650,2008年03月
  • Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease,Vol. 107,No. 15,p. 3094-3102,2007年12月
  • Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucieotide reductase and the related species,Vol. 107,No. 15,p. 3250-3265,2007年12月
  • Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease,Vol. 107,No. 15,p. 3094-3102,2007年12月
  • Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucieotide reductase and the related species,Vol. 107,No. 15,p. 3250-3265,2007年12月
  • Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations,Vol. 446,No. 1-3,p. 228-232,2007年09月
  • Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations,Vol. 446,No. 1-3,p. 228-232,2007年09月
  • Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl,Vol. 36,No. 8,p. 1000-1001,2007年08月
  • Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl,Vol. 36,No. 8,p. 1000-1001,2007年08月
  • Approximately spin-projected geometry optimization method and its application to di-chromium systems,Vol. 442,No. 4-6,p. 445-450,2007年07月
  • Approximately spin-projected geometry optimization method and its application to di-chromium systems,Vol. 442,No. 4-6,p. 445-450,2007年07月
  • Approximately spin-projected geometry optimization method and its application to di-chromium systems,Vol. 442,No. 4-6,p. 445-450,2007年07月
  • Theoretical studies of magnetic interaction of organic π-radicals on gold cluster surface,Vol. 26,No. 9-11,p. 2179-2182,2007年06月15日
  • Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes,Vol. 26,No. 9-11,p. 2367-2374,2007年06月
  • A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster,Vol. 26,No. 9-11,p. 2335-2341,2007年06月
  • Theoretical studies of d-d magnetic interaction in organic superconductors,Vol. 26,No. 9-11,p. 2304-2308,2007年06月
  • Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system,Vol. 26,No. 9-11,p. 2216-2224,2007年06月
  • Theoretical studies of magnetic interaction of organic pi-radicals on gold cluster surface,Vol. 26,No. 9-11,p. 2179-2182,2007年06月
  • Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes,Vol. 26,No. 9-11,p. 2154-2160,2007年06月
  • Theoretical studies on ferromagnetic behavior of [Cr(C-5(CH3)(5))(2)](+)[TCNE](-) and [Mn(C-5(CH3)(5))(2)](+)[TCNQ](-),Vol. 26,No. 9-11,p. 2135-2141,2007年06月
  • Theoretical studies on ferromagnetic behavior of [Cr(C-5(CH3)(5))(2)](+)[TCNE](-) and [Mn(C-5(CH3)(5))(2)](+)[TCNQ](-),Vol. 26,No. 9-11,p. 2135-2141,2007年06月
  • Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes,Vol. 26,No. 9-11,p. 2154-2160,2007年06月
  • Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes,Vol. 26,No. 9-11,p. 2367-2374,2007年06月
  • A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster,Vol. 26,No. 9-11,p. 2335-2341,2007年06月
  • Theoretical studies of d-d magnetic interaction in organic superconductors,Vol. 26,No. 9-11,p. 2304-2308,2007年06月
  • Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system,Vol. 26,No. 9-11,p. 2216-2224,2007年06月
  • Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system,Polyhedron,Vol. 26,No. 9-11,p. 2216-2224,2007年06月
  • Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes,Vol. 26,No. 9-11,p. 2154-2160,2007年06月
  • Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of rieske-type [2Fe-28] clusters,Vol. 107,No. 3,p. 609-627,2007年03月05日
  • Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory,Vol. 310,No. 2,p. E492-E494,2007年03月
  • Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters,Vol. 107,No. 3,p. 609-627,2007年03月
  • Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory,Vol. 310,No. 2,p. E492-E494,2007年03月
  • Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters,Vol. 107,No. 3,p. 609-627,2007年03月
  • Theoretical study of H2O and O2 adsorption on Au small clusters,Vol. 40,No. 1,p. 40-44,2007年
  • Preparation, structure, and magnetic interaction of a Mn(hfac)(2)-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)(2)](2) chain complex,Vol. 2485-2487.,No. 24,p. 2485-2487,2007年
  • Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster,Vol. 107,No. 1,p. 116-133,2007年01月
  • Geometry optimization without spin contamination error - Approximately spin projected optimization method,Vol. 2,p. 334-+,2007年
  • Geometry optimization without spin contamination error - Approximately spin projected optimization method,Vol. 2,p. 334-+,2007年
  • Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster,Vol. 107,No. 1,p. 116-133,2007年01月
  • Preparation, structure, and magnetic interaction of a Mn(hfac)(2)-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)(2)](2) chain complex,Vol. 2485-2487.,No. 24,p. 2485-2487,2007年
  • Theoretical study of H2O and O2 adsorption on Au small clusters,Vol. 40,No. 1,p. 40-44,2007年
  • Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster,Vol. 107,No. 1,p. 116-133,2007年01月
  • Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe-7S] core,Vol. 106,No. 15,p. 3288-3302,2006年12月
  • A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems,Vol. 432,No. 1-3,p. 343-347,2006年12月
  • Hybrid-density functional study of magnetism and ligand control in Ni-9 complexes,Vol. 421,No. 4-6,p. 483-487,2006年04月
  • 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,書評論文,書評,文献紹介等
  • Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster,Vol. 455,p. 135-141,2006年
  • Electronic and spin structures of manganese clusters in the photosynthesis II system,Vol. 24,No. 16-17,p. 2767-2777,2005年11月
  • Theoretical studies of magnetic interaction in organic π-radical and gold cluster hybrid systems,Okumura Mitsutaka,Kitagawa Yasutaka,Taniguchi Takeshi,Yamaguchi Kizashi,Polyhedron,Vol. 24,No. 16-17,p. 2330-2336,2005年11月
  • 物性量子化学入門,講談社サイエンティフィック,2004年
  • Theoretical studies of magnetic interactions in Mn(II)(hfac)(2){di(4-pyridyl)phenylcarbene} and Cu(II)(hfac)(2){di(4-pyridyl)phenylcarbene},Vol. 124,No. 3,p. 450-461,2002年01月
  • Y.Kitagawa, M. Nishino, T. Kawakami, Y. Yoshioka, K. Yamaguchi, Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method,,Vol. 376,p. 347-352,2002年
  • Y.Kitagawa, S.Nakao, T. Kawakami, K. Mashima, K.Tani, K. Yamaguchi, Theoretical Studies on Magnetic Interactions of Aligned Tetrametal Systems by Using Magnetic Effective Densiny Functional (MEDF) Method,Vol. 379,p. 525-530,2002年
  • Theoretical studies on SDW and CDW states of Cu and Ag oxides under the periodic boundary condition,Vol. 379,p. 513-518,2002年
  • Y. Takano, Y.Kitagawa, T. Onishi, Y. Yoshioka, K. Yamaguchi, N. Koga, H. Iwamura, Theoretical studies of magnetic interactions in Mn(Ⅱ)(hfac)<sub>2</sub>'di(4-pyridyl)phenylcarbene' and Cu(Ⅱ)(hfac)<sub>2</sub>' 'di(4-pyridy)phenylcarbene',,TAKANO Y,KITAGAWA Y,ONISHI T,YOSHIOKA Y,YAMAGUCHI K,KOGA N,IWAMURA H,<i>J. Am. Chem. Soc.,</i>,Vol. 124,No. 3,p. 450-461,2002年01月
  • Y.Kitagawa, M. Nishino, T. Kawakami, Y. Yoshioka, K. Yamaguchi, Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method,,<i>Mol.Cryst. Liq. Cryst.,</i>,Vol. 376,p. 347-352,2002年
  • Theoretical studies on SDW and CDW states of Cu and Ag oxides under the periodic boundary condition,Vol. 379,p. 513-518,2002年
  • Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals,Vol. 84,No. 5,p. 592-600,2001年09月
  • DFT studies of interaction between O-2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation,Vol. 346,No. 1-2,p. 163-168,2001年09月
  • Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals,Vol. 84,No. 5,p. 592-600,2001年09月
  • DFT studies of interaction between O-2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation,Vol. 346,No. 1-2,p. 163-168,2001年09月
  • Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes,Vol. 20,No. 11-14,p. 1189-1196,2001年05月
  • Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes,Vol. 20,No. 11-14,p. 1189-1196,2001年05月
  • Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex: comparison of broken-symmetry approaches,Vol. 319,No. 3-4,p. 223-230,2000年03月
  • Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex: comparison of broken-symmetry approaches,Vol. 319,No. 3-4,p. 223-230,2000年03月
  • Y. Kitagawa, T.Soda, T. Onishi, Y. Takano, M. Nishino, Y. Yoshioka, K. Yamaguchi, Theoretical studies on magnetic interactions of dichromiuum tetraacetate by using hybrid density functional method,,Vol. 343,No. . 463-468,2000年
  • Theoretical studies on magnetic interactions of dichromium tetraacetate by using hybrid density functional method,Vol. 343,p. 463-468,2000年
  • Experimental and theoretical studies on the selectivity of GGG triplets toward one-electron oxidation in B-form DNA,Vol. 121,No. 38,p. 8712-8719,1999年09月
  • Experimental and theoretical studies on the selectivity of GGG triplets toward one-electron oxidation in B-form DNA,Vol. 121,No. 38,p. 8712-8719,1999年09月
  • Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes,Vol. 301,No. 3-4,p. 309-316,1999年02月
  • Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes,Vol. 301,No. 3-4,p. 309-316,1999年02月

著書

  • 錯体化学 有機・無機複合体の分子科学,棚瀬知明,石井洋一,猪股智彦,梶原孝志,北河康隆,三共出版,2021年03月
  • 学術書,Approximate Spin Projection for Broken-Symmetry Method and Its Application,Yasutaka Kitagawa,Toru Saito,Kizashi Yamaguchi,IntechOpen,ISBN:9781789233155,2018年07月
  • アトキンス物理化学(下)第10版,中野, 元裕,上田, 貴洋,奥村, 光隆,北河, 康隆,東京化学同人,ISBN:9784807909087,2017年
  • アトキンス物理化学(上)第10版,中野, 元裕,上田, 貴洋,奥村, 光隆,北河, 康隆,東京化学同人,ISBN:9784807909087,2017年
  • 学術書,錯体化学選書10 金属錯体の量子・計算化学,北河康隆,三共出版,2014年09月
  • 学術書,CSJカレントレビュー16 スピン化学が拓く分子磁性の新展開,北河康隆,化学同人,2014年09月
  • 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,講談社,ISBN:4061533819,2004年10月

作品

  • 新学術領域研究『配位プログラミング』A02班 公募研究 量子化学計算による多核金属錯体の物性発現機構の解明と分子素子設計への展開,2010年 ~

受賞

  • 大阪大学総長奨励賞,北河 康隆,大阪大学,2015年07月
  • 大阪大学総長奨励賞,北河 康隆,大阪大学,2013年08月
  • 大阪大学功績賞 研究部門,北河 康隆,大阪大学,2011年08月
  • 第4回PCCP賞,北河 康隆,英国王立化学会 PCCP and Faraday Discussion,2010年03月
  • 日本化学会第87春季年会 優秀講演賞受賞,2007年05月
  • Poster Award (International Symposium on Cooperative Phenomena of Assembled Metal Complexes at Osaka),2001年11月

講演・口頭発表等

  • Designing Magnetism of Metal Complex: A Quantum Chemical Approach,Yasutaka Kitagawa,2021 ASEAN Joint Workshop (online),2021年03月23日
  • DFT study of ferromagnetic interaction in homonuclear bi-metallic complex: Orbital complementarity revisited,Y. Kitagawa,T. Fujii,H. Tada,I. Era,K. Ikenaga,M. Nakano,The 1st Asian Conference on Molecular Magnetism (ACMM) (online,2021年03月10日
  • Theoretical study on metal-metal and metal-ligand interactions in polynuclear metal complexes,Yasutaka Kitagawa,錯体化学会第70回討論会(オンライン開催)Symposium S2 "Cooperative Interaction between Metal Atoms: Integrated Synthetic Methodology, Exploration of Unique Reactivity, and Theoretical Understanding of Metal Clusters",2020年09月28日
  • 鉄硫黄クラスター含有タンパク質の酸化還元電 位制御における水素結合の役割 -量子化学計算から明らかになったこと-,北河康隆,茨城大学 令和2年度 第2回量子線科学セミナー(オンライン開催),2020年09月25日
  • Theoretical study on electron conductivity of extended metal atom chains (EMACs) complexes,Yasutaka Kitagawa,Hayato Tada,Naoka Amamizu,Kazuki Ikenaga,Hiromasa Sato,Iori Era,Takuya Fujii,Masayoshi Nakano,18th Asian Chemical Congress (18th ACC),2019年12月12日
  • Theoretical study on single molecule conductivity of extended metal atom chains (EMACs) – Toward realization of single-molecule transistor –,Yasutaka Kitagawa,Hayato Tada,Naoka Amamizu,Kazuki Ikenaga,Hiromasa Sato,Iori Era,Takuya Fujii,Masayoshi Nakano,International Symposium for Nano Science (ISNS2019),2019年11月27日
  • Theoretical study of intra-molecular ferromagnetic interaction in Mn(III)-saltmen dimer complex,Yasutaka Kitagawa,Hitoshi Miyasaka,Masayoshi Nakano,The 13th Japanese-Russsian Workshop on "Open Shell Compounds and Molecular Spin Devices",2019年11月12日
  • Difference in electron conductivity of one-dimensional metal cluster by electronic and spin states – Theoretical study on possibility of single molecule transistor –,Yasutaka Kitagawa,Hayato Tada,Naoka Amamizu,Kazuki Ikenaga,Hiromasa Sato,Iori Era,Takuya Fujii,Masayoshi Nakano,第12回日中クラスター会議,2019年10月27日
  • 機能性分子設計に向けた量子化学研究,北河康隆,エネルギー・環境・資源問題の解決に繋がる革新的材料創出に向けた光・量子ビーム応用技術調査専門委員会第4回研究会,2018年09月16日
  • DFT study of ferromagnetic interaction in dinuclear metal complexes: Orbital complementarity revisited,Yasutaka Kitagawa,Rena Teramoto,Shogo Aoki,Hayato Tada,Iori Era,Masayoshi Nakano,43rd International Conference on Coordination Chemistry (ICCC2018),,2018年08月01日
  • 多核遷移金属錯体内の磁気的相互作用の量子化学計算,北河康隆,第51回有機金属若手の会 夏の学校,,2018年07月03日
  • 量子化学計算と分子デザイン - 企業における量子化学計算活用の可能性を探る -,北河康隆,高分子学会 高分子同友会 関西勉強会,2018年06月12日
  • 開殻分子系へのBroken-symmetry法および近似スピン射影法の適用,北河康隆,第7回量子化学スクール 〜基礎理論と高精度理論の発展〜,,2017年11月20日
  • Theoretical study on magnetic interaction between f and π spins in Tb(III)-phthalocyanine double-decker (TbPc2) complex,○Y. Kitagawa,Y. Natori,R. Teramoto,S. Aoki,K. Katoh,M. Yamashita,M. Nakano,11th Japanese-Russian Workshop on "Open Shell Compounds and Molecular Spin Devices",2017年11月14日
  • Theoretical study on electronic structure of cyanide-bridged iron-cobalt square complex,○Y. Kitagawa,Y. Natori,R. Teramoto,S. Aoki,H. Tada,I. Era,M. Nakano,11th Japan-China Joint Symposium on Metal Cluster Compounds,2017年10月08日
  • Electronic structure of TbPc2 complex and its change on metal surface,Yasutaka KITAGAWA,Yoshiki NATORI,Rena TERAMOTO,Shogo AOKI,Hayato TADA,Keiichi KATOH,Masahiro_YAMASHITA,Masayoshi NAKANO,錯体化学会第67回討論会,2017年09月17日
  • DFT Study on Electronic Structure and Magnetic Interaction of Multibistable Cyanide-Bridged Iron-Cobalt Square Complex,Yasutaka Kitagawa,Mizuki Asaoka,Koji Miyagi,Rena Teramoto,Masayoshi Nakano,Osaka City University International Conference in 2016 (OCUIC-2016) on Molecular Spins and Quantum Technology,2017年09月01日
  • 量子化学計算に基づく分子磁性の理論研究,北河康隆,近畿化学協会コンピュータ化学部会 公開講演会(第98回例会),2017年02月07日
  • スピン分極した分子の構造最適化に向けた近似スピン射影法の展開,北河康隆,齋藤徹,浅岡瑞稀,宮城公磁,名取圭紀,鷹野優,中野雅由,日本コンピュータ化学会2016秋季年会,2016年10月22日
  • 金属ナノクラスターの構造と電子状態:量子化学計算によるアプローチ,北河 康隆,浅岡瑞稀,奥村光隆,中野雅由,第118回触媒討論会,2016年09月21日
  • Electronic structure and magnetic interaction of terbium(III) phthalocyanine (Pc) double-decker complex on metal surface,Yasutaka KITAGAWA,Mizuki ASAOKA,Koji MIYAGI,Rena TERAMOTO,Yoshiki NATORI,Keiichi KATOH,Masahiro YAMASHITA,Masayoshi NAKANO,第66回錯体化学討論会,2016年09月11日
  • Theoretical study on f-π magnetic interaction in neutral terbium(III) phthalocyanine (Pc) double-decker complex,Yasutaka Kitagawa,Mizuki Asaoka,Rena Nishikubo,Koji Miyagi,Keiichi Katoh,Masahiro Yamashita,Masayoshi Nakano,42nd International Conference on Coordination Chemistry (ICCC2016),2016年07月05日
  • 量子化学計算による錯体化学へのアプローチ ー電子状態・分子構造・物性を例にー,北河 康隆,錯体化学若手の会第54回 近畿支部勉強会,2016年05月28日
  • 幾何構造が誘起する分子スイッチの可能性,北河 康隆,竹林 拓,浅岡 瑞稀,宮城 公磁,西久保 玲奈,中野 雅由,日本化学会第96春季年会、特別企画講演,2016年03月27日
  • 分子技術と量子化学計算 −原理解明と実験へのフィードバックに向けて−,北河康隆,竹林拓,浅岡瑞稀,宮城公磁,中野雅由,分子技術イニシアティブセミナー「分子技術と理論計算・データ科学」,2016年03月14日
  • Theoretical Study on Magnetic Properties of Cyanide-Bridged Fe-Co Complex,Yasutaka Kitagawa,Mizuki Asaoka,Koji Miyagi,Rena Nishikubo,Masayoshi Nakano,Joint Seminar of Japan - F.R.S.-FNRS Research Cooperative Program:”Quantum chemical design of open-shell nonlinear optical materials”,2016年03月04日