Theoretical study on aromatic characters in π-stacked multimers composed of antiaromatic molecules

Ryota Sugimori, Masato Ikeuchi, Ryohei Kishi, Yasutaka Kitagawa

Bulletin of the Chemical Society of Japan　Vol. 97　No. 12　2024/11/28　Research paper (scientific journal)

Theoretical study on stacking distance dependence of one- and two-photon absorption properties of phenalenyl π-dimer models

Masako Yokoyama, Ryohei Kishi, Yasutaka Kitagawa

Bulletin of the Chemical Society of Japan　Vol. 97　No. 12　2024/11/28　Research paper (scientific journal)

Theoretical study on single-molecule electron conductivity of paddlewheel-type dichromium(II,II) tetracarboxylate complexes

Naoka Amamizu, Keisuke Sasaki, Mitsuhiro Nishida, Koki Masuda, Ren Inoue, Kaito Taka, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa

Bulletin of the Chemical Society of Japan　2024/11/28　Research paper (scientific journal)

Theoretical Study on Singlet Fission Dynamics and Triplet Migration Process in Symmetric Heterotrimer Models

Hajime Miyamoto, Kenji Okada, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa

Molecules　2024/11/19　Research paper (scientific journal)

Theoretical Study on One- and Two-Photon Absorption Properties of π-Stacked Multimer Models of Phenalenyl Radicals

Masako Yokoyama, Ryohei Kishi, Yasutaka Kitagawa

Chemistry　2024/11/14　Research paper (scientific journal)

Theoretical study on the correlation between open-shell electronic structures and third-order nonlinear optical properties in one-dimensional chains of π-radicals

Jinki Shoda, Masako Yokoyama, Wataru Yoshida, Hiroshi Matsui, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa

The Journal of Physical Chemistry A　2024/08/01　Research paper (scientific journal)

Theoretical study on open-shell electronic structures of through-bond/through-space hybrid conjugated ladder graphs

Wataru Yoshida, Hajime Miyamoto, Jinki Shoda, Hiroshi Matsui, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa

Chemical Physics Letters　Vol. 842　p. 141196-141196　2024/05　Research paper (scientific journal)

Acceleration of hydrolytic ring opening of N7-alkylguanine by the terminal carbamoyl group of glycidamide

Shigenori Iwai, Yuta Hayashi, Tomohiro Baba, Yasutaka Kitagawa

Chemical Communications　Vol. 60　No. 38　p. 5014-5017　2024/04/01　Research paper (scientific journal)

Theoretical Study on Molecular Charge Populations of One-Dimensional π-Stacked Multimers in Neutral and Electron Oxidation States

Wataru Yoshida, Yasuteru Shigeta, Hiroshi Matsui, Hajime Miyamoto, Ryohei Kishi, Yasutaka Kitagawa

Bulletin of the Chemical Society of Japan　Vol. 97　No. 3　2024/01/29　Research paper (scientific journal)

Reductive amination of carboxylic acids under H2 using a heterogeneous Pt–Mo catalyst

Katsumasa Sakoda, Sho Yamaguchi, Kazuki Honjo, Yasutaka Kitagawa, Takato Mitsudome, Tomoo Mizugaki

Green Chemistry　Vol. 26　No. 5　p. 2571-2576　2024　Research paper (scientific journal)

Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model

Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi, Yasutaka Kitagawa

Nanomaterials　Vol. 14　No. 1　p. 98-98　2023/12/31　Research paper (scientific journal)

CO₂-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal–Organic Framework

Jun Zhang, Wataru Kosaka, Qingxin Liu, Naoka Amamizu, Yasutaka Kitagawa, Hitoshi Miyasaka

Journal of the American Chemical Society　Vol. 145　No. 48　p. 26179-26189　2023/11/21　Research paper (scientific journal)

Densely Packed CO2 Aids Charge, Spin, and Lattice Ordering Partially Fluctuated in a Porous Metal‐Organic Framework Magnet

Wataru Kosaka, Yoshie Hiwatashi, Naoka Amamizu, Yasutaka Kitagawa, Jun Zhang, Hitoshi Miyasaka

Angewandte Chemie International Edition　Vol. 62　No. 48　2023/10/15　Research paper (scientific journal)

Generation and Characterization of a Tetraradical Embedded in a Curved Cyclic Paraphenylene Unit

Yuki Miyazawa, Zhe Wang, Sayaka Hatano, Ryukichi Takagi, Hideto Matsuoka, Naoka Amamizu, Yasutaka Kitagawa, Eiichi Kayahara, Shigeru Yamago, Manabu Abe

Chemistry - A European Journal　Vol. 29　No. 42　2023/07/26　Research paper (scientific journal)

Open-Shell Germylene Stabilized by a Phenalenyl-Based Ligand

Takuya Kodama, Kenta Uchida, Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa, Mamoru Tobisu

Inorganic Chemistry　Vol. 62　No. 20　p. 7861-7867　2023/05/22　Research paper (scientific journal)

Bilayered lanthanide squarate hydrates (Ln = Eu to Lu) and magnetization reversal barriers of 21 K for Ln = Tm and 57 K for Yb

Rina Takano, Koki Masuda, Keigo Cho, Yasutaka Kitagawa, Takayuki Ishida

Dalton Transactions　Vol. 52　No. 26　p. 8873-8882　2023/05/19　Research paper (scientific journal)

Structure determination and magnetic studies of triazole chelated Co(II) coordination polymers

Bo Hao Chen, Jun Jia Xu, Wei Ren Lai, Chung Kai Chang, Jeng Lung Chen, Jyh Fu Lee, Jin Ming Chen, Hwo Shuenn Sheu, Jey Jau Lee, Yoshiki Kubota, Ming Hsi Chiang, Yasutaka Kitagawa, Yu Chun Chuang, I. Jui Hsu

Journal of the Chinese Chemical Society　Vol. 70　No. 5　p. 1187-1199　2023/05　Research paper (scientific journal)

Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models

Takayoshi Tonami, Hajime Miyamoto, Masayoshi Nakano, Ryohei Kishi, Yasutaka Kitagawa

Journal of Physical Chemistry A　Vol. 127　No. 8　p. 1883-1893　2023/03/02　Research paper (scientific journal)

Effects of introducing nitrogen atoms into oligoacene skeleton on vibronic coupling and singlet fission dynamics

Takayoshi Tonami, Masayoshi Nakano, Ryohei Kishi, Yasutaka Kitagawa

Chemical Physics Letters　Vol. 813　2023/02/16　Research paper (scientific journal)

Issues on DFT+U calculations of organic diradicals

Kohei Tada, Yasutaka Kitagawa

Physical Chemistry Chemical Physics　Vol. 25　No. 46　p. 32110-32122　2023　Research paper (scientific journal)

Monovalent Germanium Radical Stabilized by a Phenalenyl Scaffold

Takuya Kodama, Kenta Uchida, Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa, Mamoru Tobisu

2022/11/15　Research paper (scientific journal)

Anion-exchange Experiment of Zr, Hf, and Th in HNO3 and Quantum Chemical Study on the Nitrate Complexes toward Chemical Research on Element 104, Rf

Eisuke Watanabe, Yoshitaka Kasamatsu, Takuya Yokokita, Sho Hayami, Katsuma Tonai, Hidemi Ninomiya, Narumi Kondo, Yudai Shigekawa, Hiromitsu Haba, Yasutaka Kitagawa, Masayoshi Nakano, Atsushi Shinohara

SOLVENT EXTRACTION AND ION EXCHANGE　Vol. 40　No. 6　p. 590-605　2022/09　Research paper (scientific journal)

Synthesis and Strong π–π Interaction of Hexaazatriphenylene Derivatives with Alternating Electron‐Withdrawing and ‐Donating Groups

Akira Hinokimoto, Toshinori Ono, Makoto Fujiwara, Hiroki Mori, Ryohei Akiyoshi, Shinya Nakamura, Osamu Tsutsumi, Akinori Saeki, Yasutaka Kitagawa, Satoshi Horike, Daisuke Tanaka

Chemistry – An Asian Journal　Vol. 17　No. 11　2022/06　Research paper (scientific journal)

Systematic Tuning of the Magnetic Properties in Mixed-Metal MOF-74.

Megumi Mukoyoshi, Mitsuhiko Maesato, Shogo Kawaguchi, Yoshiki Kubota, Keigo Cho, Yasutaka Kitagawa, Hiroshi Kitagawa

Inorganic chemistry　Vol. 61　No. 19　p. 7226-7230　2022/05/16　Research paper (scientific journal)

Unraveling the reasons behind lead phthalocyanine acting as a good absorber for near-infrared sensitive devices

Masahiro Kato, Hayato Yoshizawa, Masato Nakaya, Yasutaka Kitagawa, Koichi Okamoto, Tomoaki Yamada, Masahito Yoshino, Kentaro Tanaka, Jun Onoe

SCIENTIFIC REPORTS　Vol. 12　No. 1　2022/05　Research paper (scientific journal)

Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 20　No. 2　p. 59-67　2022/03/19　Research paper (scientific journal)

A Host–Guest Electron Transfer Mechanism for Magnetic and Electronic Modifications in a Redox‐Active Metal–Organic Framework

Jun Zhang, Wataru Kosaka, Yasutaka Kitagawa, Hitoshi Miyasaka

Angewandte Chemie International Edition　Vol. 61　No. 18　2022/03/02　Research paper (scientific journal)

Synthesis of Hexaazatriphenylene Charge-Transfer Complexes and Their Application in Cathode Active Materials for Lithium-Ion Batteries

Keisuke Nakao, Yoshinobu Kamakura, Makoto Fujiwara, Takeshi Shimizu, Yukihiro Yoshida, Hiroshi Kitagawa, Hirofumi Yoshikawa, Yasutaka Kitagawa, Daisuke Tanaka

Crystal Growth & Design　Vol. 22　No. 1　p. 26-31　2021/11/19　Research paper (scientific journal)

Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming

Iori Era, Yasutaka Kitagawa, Natsumi Yasuda, Taigo Kamimura, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Mitsutaka Okumura, Masayoshi Nakano

Molecules　Vol. 26　No. 20　p. 6129-6129　2021/10/11　Research paper (scientific journal)

Structural and Magnetic Studies on Nickel(II) and Cobalt(II) Complexes with Polychlorinated Diphenyl(4-pyridyl)methyl Radical Ligands

Ryota Matsuoka, Tatsuhiro Yoshimoto, Yasutaka Kitagawa, Tetsuro Kusamoto

Molecules　Vol. 26　No. 18　p. 5596-5596　2021/09/15　Research paper (scientific journal)

Cover Feature: Octapalladium Strings Trap C 60 and C 70 Fullerenes Affording Metal‐Chain‐Wired Bucky Balls (Chem. Eur. J. 51/2021)

Tomoaki Tanase, Kanako Nakamae, Yasutaka Kitagawa, Takayuki Nakajima

Chemistry – A European Journal　Vol. 27　No. 51　p. 12918-12918　2021/09/09　Research paper (scientific journal)

Octapalladium Strings Trap C 60 and C 70 Fullerenes Affording Metal‐Chain‐Wired Bucky Balls

Tomoaki Tanase, Kanako Nakamae, Yasutaka Kitagawa, Takayuki Nakajima

Chemistry – A European Journal　Vol. 27　No. 51　p. 12953-12958　2021/09/09　Research paper (scientific journal)

Cover Feature: Fine Tunable, Redox Active Octapalladium Chains Supported by Linear Tetraphosphines, Leading to Dynamically 1D Self‐Assembled Coordination Polymers (Chem. Eur. J. 47/2021)

Tomoaki Tanase, Kanako Nakamae, Haruka Miyano, Yasuyuki Ura, Yasutaka Kitagawa, Shiho Yada, Tomokazu Yoshimura, Takayuki Nakajima

Chemistry – A European Journal　Vol. 27　No. 47　p. 12010-12010　2021/08/19　Research paper (scientific journal)

Fine Tunable, Redox Active Octapalladium Chains Supported by Linear Tetraphosphines, Leading to Dynamically 1D Self‐Assembled Coordination Polymers

Tomoaki Tanase, Kanako Nakamae, Haruka Miyano, Yasuyuki Ura, Yasutaka Kitagawa, Shiho Yada, Tomokazu Yoshimura, Takayuki Nakajima

Chemistry – A European Journal　Vol. 27　No. 47　p. 12078-12103　2021/08/19　Research paper (scientific journal)

A Computational Study on Reduction Mechanism of Silver Nanoparticles Synthesis

Satoshi Okumoto, Yasutaka Kitagawa

CHEMISTRY LETTERS　Vol. 50　No. 4　p. 672-675　2021/04　Research paper (scientific journal)

Ferroelectric and Spin Crossover Behavior in a Cobalt(II) Compound Induced by Polar-Ligand-Substituent Motion

Ryohei Akiyoshi, Yuki Komatsumaru, Masaki Donoshita, Shun Dekura, Yukihiro Yoshida, Hiroshi Kitagawa, Yasutaka Kitagawa, Leonard F. Lindoy, Shinya Hayami

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 60　No. 23　p. 12717-12722　2021/04　Research paper (scientific journal)

Chiral Octapalladium Chains Supported by Enantiopure P-Stereogenic Linear Tetraphosphines, (R,R)- and (S,S)-Ph2PCH2P(Ph)CH2P(Ph)CH2PPh2

Tomoaki Tanase, Kanako Nakamae, Suzui Hayashi, Ayumi Okue, Risa Otaki, Tomoko Nishida, Yasuyuki Ura, Yasutaka Kitagawa, Takayuki Nakajima

Inorganic Chemistry　Vol. 60　No. 5　p. 3259-3273　2021/03/01　Research paper (scientific journal)

Large‐Amplitude Thermal Vibration‐Coupled Valence Tautomeric Transition Observed in a Conductive One‐Dimensional Rhodium–Dioxolene Complex

Minoru Mitsumi, Yuuki Komatsu, Masahiro Hashimoto, Koshiro Toriumi, Yasutaka Kitagawa, Yuji Miyazaki, Hiroki Akutsu, Haruo Akashi

Chemistry – A European Journal　Vol. 27　No. 9　p. 3074-3084　2021/02/10　Research paper (scientific journal)

Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations

Kohei Tada, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Shingo Tanaka

Chemistry Letters　Vol. 50　No. 2　p. 392-396　2021/02/05　Research paper (scientific journal)

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka

Chemical Physics Letters　Vol. 765　p. 138291-138291　2021/02　Research paper (scientific journal)

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　2021/02　Research paper (scientific journal)

Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

Physical Chemistry Chemical Physics　Vol. 23　No. 44　p. 25024-25028　2021　Research paper (scientific journal)

Formate-driven catalysis and mechanism of an iridium–copper complex for selective aerobic oxidation of aromatic olefins in water

Yoshihiro Shimoyama, Yasutaka Kitagawa, Yuji Ohgomori, Yoshihiro Kon, Dachao Hong

Chemical Science　Vol. 12　No. 16　p. 5796-5803　2021　Research paper (scientific journal)

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　Vol. 5　No. 1　p. 2000156-2000156　2020/10/07　Research paper (scientific journal)

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　2020/07/14　Research paper (scientific journal)

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　p. 10-10　2020/02/26　Research paper (scientific journal)

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　2020/02/03　Research paper (scientific journal)

A cobalt-substituted Keggin-type polyoxometalate for catalysis of oxidative aromatic cracking reactions in water

Yoshihiro Shimoyama, Satoru Tamura, Yasutaka Kitagawa, Dachao Hong, Yoshihiro Kon

Catalysis Science & Technology　Vol. 10　No. 23　p. 8042-8048　2020　Research paper (scientific journal)

Comparison of effective exchange integrals of H-H and H-He-H chains vs. Single molecules: A theoretical study

Kohei Tada, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka

Chemistry Letters　Vol. 49　No. 2　p. 137-140　2020　Research paper (scientific journal)

A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries

Kensuke Nakashima, Takeshi Shimizu, Yoshinobu Kamakura, Akira Hinokimoto, Yasutaka Kitagawa, Hirofumi Yoshikawa, Daisuke Tanaka

Chemical Science　Vol. 11　No. 1　p. 37-43　2020　Research paper (scientific journal)

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　2019/11/01　Research paper (scientific journal)

Resorcinol–formaldehyde resins as metal-free semiconductor photocatalysts for solar-to-hydrogen peroxide energy conversion

Yasuhiro Shiraishi, Takahiro Takii, Takumi Hagi, Shinnosuke Mori, Yusuke Kofuji, Yasutaka Kitagawa, Shunsuke Tanaka, Satoshi Ichikawa, Takayuki Hirai

Nature Materials　Vol. 18　No. 9　p. 985-993　2019/09/01　Research paper (scientific journal)

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　2019/06　Research paper (international conference proceedings)

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　2019/06

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　2019/06　Research paper (scientific journal)

Host–Guest Hydrogen Bonding Varies the Charge‐State Behavior of Magnetic Sponges

Jun Zhang, Wataru Kosaka, Yasutaka Kitagawa, Hitoshi Miyasaka

Angewandte Chemie International Edition　Vol. 58　No. 22　p. 7351-7356　2019/05/27　Research paper (scientific journal)

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　2019/05/02　Research paper (scientific journal)

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　2019/03/11　Research paper (scientific journal)

Site-Selective Supramolecular Complexation Activates Catalytic Ethane Oxidation by a Nitrido-Bridged Iron Porphyrinoid Dimer

Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Kazunobu Igawa, Katsuhiko Tomooka, Hiroshi Fujii, Kentaro Tanaka

Chemistry - A European Journal　Vol. 25　No. 13　p. 3369-3375　2019/03/01　Research paper (scientific journal)

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　2019/02/21　Research paper (scientific journal)

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　2019/02/01　Research paper (scientific journal)

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　2019/01/21　Research paper (scientific journal)

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　2019/01/05　Research paper (scientific journal)

Theoretical Study on the Effects of Environment around the Active Site on Ionization Potential in [2Fe-2S] Ferredoxin

Iori ERA, Yasutaka KITAGAWA, Hayato TADA, Takuya FUJII, Kazuki IKENAGA, Masayoshi NAKANO

Journal of Computer Chemistry, Japan　Vol. 18　No. 5　p. 239-240　2019

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　2018/11　Research paper (scientific journal)

Theoretical Design of Functional Molecules Based on Quantum Chemical Calculations::Design of Phosphorescence Wavelength of Iridium Complex

KITAGAWA Yasutaka

Journal of the Japan Society of Colour Material　Vol. 91　No. 10　p. 332-336　2018/10

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　2018/09/21　Research paper (scientific journal)

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　2018/08　Research paper (scientific journal)

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　2018/07/20　Research paper (scientific journal)

One-Dimensional Chains of Paddlewheel-Type Dichromium(II,II) Tetraacetate Complexes: Study of Electronic Structure Influenced by σ- And π-Donation of Axial Linkers

Po-Jung Huang, Yoshiki Natori, Yasutaka Kitagawa, Yoshihiro Sekine, Wataru Kosaka, Hitoshi Miyasaka

Inorganic Chemistry　Vol. 57　No. 9　p. 5371-5379　2018/05/07　Research paper (scientific journal)

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　2018/04/01　Research paper (scientific journal)

Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the Geometric Spin Arrangement

Takaumi Morita, Marko Damjanović, Keiichi Katoh, Yasutaka Kitagawa, Nobuhiro Yasuda, Yanhua Lan, Wolfgang Wernsdorfer, Brian K. Breedlove, Markus Enders, Masahiro Yamashita

Journal of the American Chemical Society　Vol. 140　No. 8　p. 2995-3007　2018/02/28　Research paper (scientific journal)

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

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　2018/01/01　Research paper (scientific journal)

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

Haitao Zhang, Ryo Nakanishi, Keiichi Katoh, Brian K. Breedlove, Yasutaka Kitagawa, Masahiro Yamashita

Dalton Transactions　Vol. 47　No. 2　p. 302-305　2018　Research paper (scientific journal)

Quantum chemical design guidelines for absorption and emission color tuning of fac-Ir(ppy)3 complexes

Yoshiki Natori, Yasutaka Kitagawa, Shogo Aoki, Rena Teramoto, Hayato Tada, Iori Era, Masayoshi Nakano

Molecules　Vol. 23　No. 3　2018　Research paper (scientific journal)

Bis(dipyrrinato)zinc(II) Complex Chiroptical Wires: Exfoliation into Single Strands and Intensification of Circularly Polarized Luminescence

Risa Aoki, Ryojun Toyoda, Julius F. Koegel, Ryota Sakamoto, Jatish Kumar, Yasutaka Kitagawa, Koji Harano, Tsuyoshi Kawai, Hiroshi Nishihara

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 139　No. 45　p. 16024-16027　2017/11　Research paper (scientific journal)

Theoretical study on S-1 and T-1 states of homoleptic bis(dipyrrinato)zinc (II) model complex

Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Ryota Sakamoto, Hiroshi Nishihara, Masayoshi Nakano

POLYHEDRON　Vol. 136　p. 113-116　2017/11　Research paper (scientific journal)

Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions

Toru Saito, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Yu Takano

POLYHEDRON　Vol. 136　p. 52-57　2017/11　Research paper (scientific journal)

Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex

Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano

POLYHEDRON　Vol. 136　p. 125-131　2017/11　Research paper (scientific journal)

Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex

Koji Miyagi, Yasutaka Kitagawa, Mizuki Asaoka, Rena Teramoto, Yoshiki Natori, Toru Saito, Masayoshi Nakano

POLYHEDRON　Vol. 136　p. 132-135　2017/11　Research paper (scientific journal)

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

Takamasa Tsukamoto, Risa Aoki, Ryota Sakamoto, Ryojun Toyoda, Masaki Shimada, Yohei Hattori, Yasutaka Kitagawa, Eiji Nishibori, Masayoshi Nakano, Hiroshi Nishihara

CHEMICAL COMMUNICATIONS　Vol. 53　No. 70　p. 9805-9808　2017/09　Research paper (scientific journal)

Mild Hydrogenation of Amides to Amines over a Platinum-Vanadium Bimetallic Catalyst

Takato Mitsudome, Kazuya Miyagawa, Zen Maeno, Tomoo Mizugaki, Koichiro Jitsukawa, Jun Yamasaki, Yasutaka Kitagawa, Kiyotomi Kaneda

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 56　No. 32　p. 9381-9385　2017/08　Research paper (scientific journal)

Oxygen Reduction to Water by a Cofacial Dimer of Iron(III)-Porphyrin and Iron(III)- Phthalocyanine Linked through a Highly Flexible Fourfold Rotaxane

Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Shin Aoyama, Kazunobu Igawa, Katsuhiko Tomooka, Kentaro Tanaka

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 23　No. 31　p. 7508-7514　2017/06　Research paper (scientific journal)

Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals

Yuka Minamida, Hiroshi Matsui, Kotaro Fukuda, Takanori Nagami, Jun-ya Fujiyoshi, Kyohei Yoneda, Shota Takamuku, Ryohei Kishi, Yasutaka Kitagawa, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 121　No. 21　p. 4171-4179　2017/06　Research paper (scientific journal)

Ferromagnetic Exchange Coupling in a Family of Mn-III Salen-Type Schiff-Base Out-of-Plane Dimers

Chihiro Kachi-Terajima, Rikako Ishii, Yoshiaki Tojo, Masato Fukuda, Yasutaka Kitagawa, Mizuki Asaoka, Hitoshi Miyasaka

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 121　No. 22　p. 12454-12468　2017/06　Research paper (scientific journal)

Liquid/Liquid Interfacial Synthesis of a Click Nanosheet

Amalia Rapakousiou, Ryota Sakamoto, Ryo Shiotsuki, Ryota Matsuoka, Ukyo Nakajima, Tigmansu Pal, Rintaro Shimada, Amran Hossain, Hiroyasu Masunaga, Satoshi Horike, Yasutaka Kitagawa, Sono Sasaki, Kenichi Kato, Takeaki Ozawa, Didier Astruc, Hiroshi Nishihara

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 23　No. 35　p. 8443-8449　2017/06　Research paper (scientific journal)

A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability

Kotaro Fukuda, Jun-ya Fujiyoshi, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, Benoit Champagne, Masayoshi Nakano

ORGANIC CHEMISTRY FRONTIERS　Vol. 4　No. 5　p. 779-789　2017/05　Research paper (scientific journal)

Theoretical investigation of curved pi-conjugated fullerene flakes: open-shell character, aromaticity, and third-order nonlinear optical property

Kotaro Fukuda, Jun-ya Fujiyoshi, Yuka Minamida, Takanori Nagami, Hiroshi Matsui, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Benoit Champagne, Masayoshi Nakano

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY　Vol. 30　No. 4　2017/04　Research paper (scientific journal)

A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation

Takamasa Tsukamoto, Risa Aoki, Ryota Sakamoto, Ryojun Toyoda, Masaki Shimada, Yohei Hattori, Mizuki Asaoka, Yasutaka Kitagawa, Eiji Nishibori, Masayoshi Nakano, Hiroshi Nishihara

CHEMICAL COMMUNICATIONS　Vol. 53　No. 26　p. 3657-3660　2017/04　Research paper (scientific journal)

Origin of Solvent-independent Optical Property of Unsubstituted BODIPY Revisited

Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Masayoshi Nakano

CHEMISTRY LETTERS　Vol. 46　No. 4　p. 536-538　2017/04　Research paper (scientific journal)

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

Masayoshi Nakano, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, Benoit Champagne

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 121　No. 4　p. 861-873　2017/02　Research paper (scientific journal)

Impact of Diradical/Ionic Character on Third-Order Nonlinear Optical Property in Asymmetric Phenalenyl Dimers

Kotaro Fukuda, Naoyuki Matsushita, Yuka Minamida, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, Masayoshi Nakano

CHEMISTRYSELECT　Vol. 2　No. 6　p. 2084-2087　2017/02　Research paper (scientific journal)

Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt (II) Complex

Yao, Zi-Shuo, d Wu, Shu-Qi, Kitagawa, Yasutaka, Su, Sheng-Qun, Huang, You-Gui, d Li, Guo-Ling, and Ni, Zhong-Hai, Nojiri, Hiroyuki, Shiota, Yoshihito, Yoshizawa, Kazunari

Angewandte Chemie　Vol. 129　No. 3　p. 735-739　2017　Research paper (scientific journal)

A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation

Takamasa Tsukamoto, Risa Aoki, Ryota Sakamoto, Ryojun Toyoda, Masaki Shimada, Yohei Hattori, Mizuki Asaoka, Yasutaka Kitagawa, Eiji Nishibori, Masayoshi Nakano, Hiroshi Nishihara

Chemical Communications　Vol. 53　No. 26　p. 3657-3660　2017　Research paper (scientific journal)

Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives

Kotaro Fukuda, Yuta Suzuki, Hiroshi Matsui, Takanori Nagami, Yasutaka Kitagawa, Benoit Champagne, Kenji Kamada, Yohsuke Yamamoto, Masayoshi Nakano

CHEMPHYSCHEM　Vol. 18　No. 1　p. 142-148　2017/01　Research paper (scientific journal)

Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex

Zi-Shuo Yao, Shu-Qi Wu, Yasutaka Kitagawa, Sheng-Qun Su, You-Gui Huang, Guo-Ling Li, Zhong-Hai Ni, Hiroyuki Nojiri, Yoshihito Shiota, Kazunari Yoshizawa, Soonchul Kang, Shinji Kanegawa, Osamu Sato

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 56　No. 3　p. 717-721　2017/01　Research paper (scientific journal)

Reparameterization of PM6 Applied to Organic Diradical Molecules

Toru Saito, Yasutaka Kitagawa, Yu Takano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 120　No. 43　p. 8750-8760　2016/11　Research paper (scientific journal)

Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials

Shabbir Muhammad, Masayoshi Nakano, Abdullah G. Al-Sehemi, Yasutaka Kitagawa, Ahmad Irfan, Aijaz R. Chaudhry, Ryohei Kishi, Soichi Ito, Kyohei Yoneda, Kotaro Fukuda

NANOSCALE　Vol. 8　No. 42　p. 17998-18020　2016/11

Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon pi-Structures

Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Soichi Ito, Yasutaka Kitagawa, Masayoshi Nakano

MOLECULES　Vol. 21　No. 11　2016/11　Research paper (scientific journal)

Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models: Relative Relaxation Factor Analysis

Masayoshi Nakano, Soichi Ito, Takanori Nagami, Yasutaka Kitagawa, Takashi Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 120　No. 40　p. 22803-22815　2016/10　Research paper (scientific journal)

Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

Shota Takamuku, Yasutaka Kitagawa, Takanori Nagami, Jun-ya Fujiyoshi, Benoit Champagne, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 120　No. 34　p. 6838-6845　2016/09　Research paper (scientific journal)

Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift

Ryota Sakamoto, Toshiki Iwashima, Julius F. Koegel, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Hiroshi Nishihara

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 138　No. 17　p. 5666-5677　2016/05　Research paper (scientific journal)

Structure-Property Relationships of Bistable Multifunctional One-dimensional Rhodium-Semiquinonato Complex

Minoru Mitsumi, Yuji Miyazaki, Yasutaka Kitagawa

Nihon Kessho Gakkaishi　Vol. 58　No. 3　p. 145-151　2016/03

Heteroleptic [Bis(oxazoline)](dipyrrinato)zinc(II) Complexes: Bright and Circularly Polarized Luminescence from an Originally Achiral Dipyrrinato Ligand

Julius F. Koegel, Shinpei Kusaka, Ryota Sakamoto, Toshiki Iwashima, Mizuho Tsuchiya, Ryojun Toyoda, Ryota Matsuoka, Takamasa Tsukamoto, Junpei Yuasa, Yasutaka Kitagawa, Tsuyoshi Kawai, Hiroshi Nishihara

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 55　No. 4　p. 1377-1381　2016/01　Research paper (scientific journal)

Theoretical study on the second hyperpolarizabilities of one-dimensional heteronuclear transition-metal-metal bonded systems: Metal alignment effects

Shota Takamuku, Yasutaka Kitagawa, Takanori Nagami, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 640　p. 165-171　2015/11　Research paper (scientific journal)

Syntheses and X-Ray Crystal Structures of Magnesium-Substituted Polyoxometalates

Kato, Chika Nozaki, Ukai, Nami, Miyamae, Daisuke, Arata, Shunya, Kashiwagi, Toshifumi, Nagami, Masaru, Mori, Toshiya, Kataoka, Yusuke, Kitagawa, Yasutaka, Uno, Hidemitsu

Advanced Topics in Crystallization　p. 341-361　2015/06　Research paper (scientific journal)

Proton Order-Disorder Phenomena in a Hydrogen-Bonded Rhodium-eta(5)-Semiquinone Complex: A Possible Dielectric Response Mechanism

Minoru Mitsumi, Kazunari Ezaki, Yuuki Komatsu, Koshiro Toriumi, Tatsuya Miyatou, Motohiro Mizuno, Nobuaki Azuma, Yuji Miyazaki, Motohiro Nakano, Yasutaka Kitagawa, Takayasu Hanashima, Ryoji Kiyanagi, Takashi Ohhara, Kazuhiro Nakasuji

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 21　No. 27　p. 9682-9696　2015/06　Research paper (scientific journal)

A photofunctional bottom-up bis(dipyrrinato)zinc(II) complex nanosheet

Ryota Sakamoto, Ken Hoshiko, Qian Liu, Toshiki Yagi, Tatsuhiro Nagayama, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Wai-Yeung Wong, Hiroshi Nishihara

NATURE COMMUNICATIONS　Vol. 6　2015/04　Research paper (scientific journal)

Self-Alignment of Low-Valent Octanuclear Palladium Atoms

Nakamae, Kanako, Takemura, Yukie, Kure, Bunsho, Nakajima, Takayuki, Kitagawa, Yasutaka, Tanase, Tomoaki

Angewandte Chemie　Vol. 127　No. 3　p. 1030-1035　2015　Research paper (scientific journal)

DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex

Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Toru Matsui, Masayuki Nihei, Hiroshi Oshio, Mitsutaka Okumura, Masayoshi Nakano

INORGANIC CHEMISTRY FRONTIERS　Vol. 2　No. 8　p. 771-779　2015　Research paper (scientific journal)

First Principle Calculations of Effective Exchange Integrals:Comparison between SR (BS) and MR Computational Results

Kizashi Yamaguchi, Satomichi Nishihara, Toni Saito, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010)　Vol. 1642　p. 15-29　2015　Research paper (international conference proceedings)

Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface

Keiji Kinoshita, Takashi Kawakami, Shohei Yoshimura, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN　Vol. 88　No. 1　p. 149-161　2015/01　Research paper (scientific journal)

Self-Alignment of Low-Valent Octanuclear Palladium Atoms

Kanako Nakamae, Yukie Takemura, Bunsho Kure, Takayuki Nakajima, Yasutaka Kitagawa, Tomoaki Tanase

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 54　No. 3　p. 1016-1021　2015/01　Research paper (scientific journal)

Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH

Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 119　No. 2　p. 369-376　2015/01　Research paper (scientific journal)

Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments

Shabbir Muhammad, Soichi Ito, Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yasutaka Kitagawa, Mohd Shkir, Ahmad Irfan, Aijaz R. Chaudhry, Salem AlFaify, Abul Kalam, Abdullah G. Al-Sehemi

PHYSICAL CHEMISTRY CHEMICAL PHYSICS　Vol. 17　No. 8　p. 5805-5816　2015　Research paper (scientific journal)

Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes

Sachio Hayashi, Kohei Tada, Kohei Sakata, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura

CHEMISTRY LETTERS　Vol. 43　No. 6　p. 880-882　2014/06　Research paper (scientific journal)

Bistable Multifunctionality and Switchable Strong Ferromagnetic-to-Antiferromagnetic Coupling in a One-Dimensional Rhodium(I)-Semiquinonato Complex

Minoru Mitsumi, Takashi Nishitani, Shota Yamasaki, Nayuta Shimada, Yuuki Komatsu, Koshiro Toriumi, Yasutaka Kitagawa, Mitsutaka Okumura, Yuji Miyazaki, Natalia Gorska, Akira Inaba, Akinori Kanda, Noriaki Hanasaki

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 136　No. 19　p. 7026-7037　2014/05　Research paper (scientific journal)

DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex

Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura

Molecular Physics　Vol. 112　No. 7　p. 995-1001　2014/04/03　Research paper (scientific journal)

Theoretical study of magnetism of manganese clusters

S. Yamanaka, Y. Mitsuta, T. Kawakami, Y. Kitagawa, H. Nakamura, M. Okumura, K. Yamaguchi

JPS Conf. Proc.　Vol. 3　p. 14020-1-14020-6　2014/04/01　Research paper (scientific journal)

Facile Preparation of 1,5-Diazacyclooctanes from Unsaturated Imines: Effects of the Hydroxyl Groups on [4+4] Dimerization

Katsunori Tanaka, Risa Matsumoto, Ambara R. Pradipta, Yasutaka Kitagawa, Mitsutaka Okumura, Yoshiyuki Manabe, Koichi Fukase

SYNLETT　Vol. 25　No. 7　p. 1026-1030　2014/04　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XIX: Labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II

K. Yamaguchi, S. Yamanaka, M. Shoji, H. Isobe, Y. Kitagawa, T. Kawakami, S. Yamada, M. Okumura

Molecular Physics　Vol. 112　No. 3-4　p. 485-507　2014/02/16　Research paper (international conference proceedings)

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

Kohei Tada, Kohei Sakata, Satoru Yamada, Kazuyuki Okazaki, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

MOLECULAR PHYSICS　Vol. 112　No. 3-4　p. 365-378　2014/02　Research paper (scientific journal)

DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster

Kohei Sakata, Kohei Tada, Satoru Yamada, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

MOLECULAR PHYSICS　Vol. 112　No. 3-4　p. 385-392　2014/02　Research paper (scientific journal)

Strongly Luminous Tetranuclear Gold(I) Complexes Supported by Tetraphosphine Ligands, meso- or rac-Bis[(diphenylphosphinomethyl)phenylphosphino]methane

Tomoaki Tanase, Risa Otaki, Tomoko Nishida, Hiroe Takenaka, Yukie Takemura, Bunsho Kure, Takayuki Nakajima, Yasutaka Kitagawa, Taro Tsubomura

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 20　No. 6　p. 1577-1596　2014/02　Research paper (scientific journal)

Asymmetric dinuclear bis(dipyrrinato)zinc(II) complexes: broad absorption and unidirectional quantitative exciton transmission

Mizuho Tsuchiya, Ryota Sakamoto, Shinpei Kusaka, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara

CHEMICAL COMMUNICATIONS　Vol. 50　No. 44　p. 5881-5883　2014　Research paper (scientific journal)

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)

K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura

POLYHEDRON　Vol. 66　p. 283-293　2013/12

DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex

Yasutaka Kitagawa, Toru Matsui, Natsumi Yasuda, Hiroshi Hatake, Takashi Kawakami, Shusuke Yamanaka, Masayuki Nihei, Mitsutaka Okumura, Hiroki Oshio, Kizashi Yamaguchi

POLYHEDRON　Vol. 66　p. 97-101　2013/12　Research paper (scientific journal)

X-ray Magnetic Circular Dichroism Investigation of the Electron Transfer Phenomena Responsible for Magnetic Switching in a Cyanide-Bridged [CoFe] Chain

Michael L. Baker, Yasutaka Kitagawa, Tetsuya Nakamura, Kou Tazoe, Yasuo Narumi, Yoshinori Kotani, Fumichika Iijima, Graham N. Newton, Mitsutaka Okumura, Hiroki Oshio, Hiroyuki Nojiri

INORGANIC CHEMISTRY　Vol. 52　No. 24　p. 13956-13962　2013/12　Research paper (scientific journal)

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

Yusuke Kataoka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

JOURNAL OF ORGANOMETALLIC CHEMISTRY　Vol. 743　p. 163-169　2013/10　Research paper (scientific journal)

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

K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura

POLYHEDRON　Vol. 57　p. 138-149　2013/07　Research paper (scientific journal)

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

Toni Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsutaka Okumurat

JOURNAL OF CHEMICAL THEORY AND COMPUTATION　Vol. 9　No. 7　p. 2974-2980　2013/07　Research paper (scientific journal)

π-conjugated trinuclear group-9 metalladithiolenes with a triphenylene backbone

Ryota Sakamoto, Tetsuya Kambe, Satoru Tsukada, Kenji Takada, Ken Hoshiko, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara

Inorganic Chemistry　Vol. 52　No. 13　p. 7411-7416　2013/07/01　Research paper (scientific journal)

DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen

Kohei Tada, Kohei Sakata, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

CHEMICAL PHYSICS LETTERS　Vol. 579　p. 94-99　2013/07　Research paper (scientific journal)

meso-Alkynyl BODIPYs: Structure, Photoproperties, -Extension, and Manipulation of Frontier Orbitals

Shinpei Kusaka, Ryota Sakamoto, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara

CHEMISTRY-AN ASIAN JOURNAL　Vol. 8　No. 4　p. 723-727　2013/04　Research paper (scientific journal)

Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene

Mitsutaka Okumura, Yasuyuki Nakanishi, Keiji Kinoshita, Satoru Yamada, Yasutaka Kitagawa, Takashi Kawakami, Shunsuke Yamanaka, Toru Amaya, Toshikazu Hirao

International Journal of Quantum Chemistry　Vol. 113　No. 4　p. 437-442　2013/02/15　Research paper (scientific journal)

Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems

Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguch

International Journal of Quantum Chemistry　Vol. 113　No. 3　p. 290-295　2013/02/05　Research paper (international conference proceedings)

Expansion of Pore Windows and Interior Spaces of Microporous Porphyrin-based Metal Carboxylate Frameworks: Synthesis and Crystal Structure of [Cu2 (ZnBDCBPP)]

Matsunaga, Satoshi, Kato, Shigeki, Endo, Nanako, Mori, Wasuke

Chemistry Letters　Vol. 42　No. 3　p. 298-300　2013　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems

K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura

Polyhedron　Vol. 66　p. 228-244　2013　Research paper (scientific journal)

Consistent scheme for computing standard hydrogen electrode and redox potentials

Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, Shigeyoshi Sakaki

JOURNAL OF COMPUTATIONAL CHEMISTRY　Vol. 34　No. 1　p. 21-26　2013/01　Research paper (scientific journal)

Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni-n (n=3, 5, 7) complexes

Yasutaka Kitagawa, Toru Matsui, Yasuyuki Nakanishi, Yasuteru Shigeta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

DALTON TRANSACTIONS　Vol. 42　No. 45　p. 16200-16208　2013　Research paper (scientific journal)

Approximate spin projection for geometry optimization of biradical systems : Case studies of through-space and through-bond systems

N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 345-359　2012/10/29　Research paper (scientific journal)

DFT calculations of the heterojunction effect for precious metal cluster catalysts

M. Okumura, K. Sakata, K. Tada, S. Yamanaka, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 363-375　2012/10/29　Research paper (scientific journal)

Calculation of magnetic properties and spectroscopic parameters of manganese clusters with density functional theory

K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 449-460　2012/10/29　Research paper (scientific journal)

Efficient synthesis of 2,6,9-triazabicyclo[3.3.1]nonanes through amine-mediated formal [4+4] reaction of unsaturated imines

Katsunori Tanaka, Eric R. O. Siwu, Shinji Hirosaki, Takayuki Iwata, Risa Matsumoto, Yasutaka Kitagawa, Ambara R. Pradipta, Mitsutaka Okumura, Koichi Fukase

TETRAHEDRON LETTERS　Vol. 53　No. 44　p. 5899-5902　2012/10　Research paper (scientific journal)

An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex

Shinpei Kusaka, Ryota Sakamoto, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara

CHEMISTRY-AN ASIAN JOURNAL　Vol. 7　No. 5　p. 907-910　2012/05　Research paper (scientific journal)

Synthesis and X-ray crystal structure of $α$-Keggin-type aluminum-substituted polyoxotungstate

Kato, Chika Nozaki, Makino, Yuki, Yamasaki, Mikio, Kataoka, Yusuke, Kitagawa, Yasutaka, Okumura, Mitsutaka

Advances in crystallization processes. Croatia: InTech　2012　Research paper (scientific journal)

Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism

Yamanaka, S., Kanda, K., Saito, T., Kitagawa, Y., Kawakami, T., Ehara, M., Okumura, M., Nakamura, H., Yamaguchi, K.

Quantum Systems in Chemistry and Physics　p. 461-473　2012

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

Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?

Shusuke Yamanaka, Keita Kanda, Toru Saito, Yasutaka Kitagawa, Takashi Kawakami, Masahiro Ehara, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 519-20　p. 134-140　2012/01　Research paper (scientific journal)

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

Toru Saito, Mitsuo Shoji, Keita Kanda, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 112　No. 1　p. 121-135　2012/01　Research paper (scientific journal)

Fluorescent azadipyrrinato zinc(II) complex: hybridisation with a dipyrrinato ligand

Ryota Sakamoto, Shinpei Kusaka, Yasutaka Kitagawa, Masa-aki Kishida, Mikihiro Hayashi, Yusuke Takara, Mizuho Tsuchiya, Junko Kakinuma, Takuma Takeda, Keisuke Hirata, Tomoya Ogino, Keisuke Kawahara, Toshiki Yagi, Shu Ikehira, Tomoya Nakamura, Mayuko Isomura, Mikoto Toyama, Saki Ichikawa, Mitsutaka Okumura, Hiroshi Nishihara

DALTON TRANSACTIONS　Vol. 41　No. 46　p. 14035-14037　2012　Research paper (scientific journal)

Singlet-triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura, Kizashi Yamaguchi

THEORETICAL CHEMISTRY ACCOUNTS　Vol. 130　No. 4-6　p. 739-748　2011/12　Research paper (scientific journal)

Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules

Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura, Kizashi Yamaguchi

THEORETICAL CHEMISTRY ACCOUNTS　Vol. 130　No. 4-6　p. 749-763　2011/12　Research paper (scientific journal)

Continuous optimization methods for ground-state searches of spin clusters

Akifumi Oda, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Ohgi Takahashi

Polyhedron　Vol. 30　No. 18　p. 3218-3223　2011/11/28　Research paper (international conference proceedings)

Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br-2

Y. Kitagawa, Y. Nakanishi, Y. Kataoka, T. Saito, N. Yasuda, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 30　No. 18　p. 3116-3120　2011/11　Research paper (scientific journal)

Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules

Keiji Kinoshita, Toru Saito, Akira Ito, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura

POLYHEDRON　Vol. 30　No. 18　p. 3249-3255　2011/11　Research paper (scientific journal)

Ab initio study of magnetic interactions of manganese-oxide clusters

Keita Kanda, Shusuke Yamanaka, Tohru Saito, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi

POLYHEDRON　Vol. 30　No. 18　p. 3256-3261　2011/11　Research paper (scientific journal)

Theoretical studies of d-d and d-pi-d magnetic interactions in (EDT-TTFVO)(2)FeBr4 crystals

M. Takenaka, T. Kawakami, A. Ito, K. Kinoshita, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura

Polyhedron　Vol. 30　No. 18　p. 3284-3291　2011/08/06　Research paper (scientific journal)

Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh(2)bza(4)pyz](n) crystal

T. Kawakami, K. Kinoshita, A. Ito, Y. Kataoka, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura

Polyhedron　Vol. 30　No. 18　p. 3292-3297　2011/08/03　Research paper (scientific journal)

Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods

Toru Saito, Natsumi Yasuda, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 115　No. 22　p. 5625-5631　2011/06　Research paper (scientific journal)

Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory

Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN　Vol. 84　No. 4　p. 366-375　2011/04　Research paper (scientific journal)

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

Yusuke Kataoka, Yuhei Miyazaki, Konomi Sato, Toru Saito, Yasuyuki Nakanishi, Yasutaka Kiatagwa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, Wasuke Mori

Supramolecular Chemistry　Vol. 23　No. 3-4　p. 287-296　2011/03　Research paper (scientific journal)

Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds

Toru Saito, Natsumi Yasuda, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 505　No. 1-3　p. 11-15　2011/03　Research paper (scientific journal)

Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

SUPRAMOLECULAR CHEMISTRY　Vol. 23　No. 1-2　p. 83-87　2011　Research paper (scientific journal)

Theoretical studies on the structural and magnetic property of arginase active site

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

SUPRAMOLECULAR CHEMISTRY　Vol. 23　No. 1-2　p. 22-28　2011　Research paper (scientific journal)

Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited

Yusuke Kataoka, Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Konomi Sato, Yuhei Miyazaki, Takashi Kawakami, Mitsutaka Okumura, Wasuke Mori, Kizashi Yamaguchi

SUPRAMOLECULAR CHEMISTRY　Vol. 23　No. 3-4　p. 329-336　2011　Research paper (scientific journal)

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

Yusuke Kataoka, Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Toru Matsui, Konomi Sato, Yuhei Miyazaki, Takashi Kawakami, Mitsutaka Okumura, Wasuke Mori, Kizashi Yamaguchi

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN　Vol. 83　No. 12　p. 1481-1488　2010/12　Research paper (scientific journal)

Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex

Kizashi Yamaguchi, Mitsuo Shoji, Toru Saito, Hiroshi Isobe, Satomichi Nishihara, Kenichi Koizumi, Satoru Yamada, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 15　p. 3101-3128　2010/12　Research paper (scientific journal)

UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems

Satomich Nishihara, Shusuke Yamanaka, Tohru Saito, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 15　p. 3015-3026　2010/12　Research paper (scientific journal)

Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species

Toru Saito, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 15　p. 2955-2981　2010/12　Research paper (scientific journal)

DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 15　p. 2903-2911　2010/12　Research paper (scientific journal)

Development of Approximately Spin Projected Energy Derivatives for Biradical Systems

Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchis

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 15　p. 3053-3060　2010/12　Research paper (scientific journal)

Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile

Toru Saito, Satomichi Nishihara, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 114　No. 45　p. 12116-12123　2010/11　Research paper (scientific journal)

Instability in chemical bonds : UNO CASCC, Resonating UCC and approximately projected UCC methods to quasi-degenerate electronic systems

S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, Y. Kitagawa, T. Kawakami, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi

Challenges and Advances in Computational Chemistry and Physics　Vol. 11　p. 573-603　2010/10/01　Research paper (scientific journal)

A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods

Toru Saito, Satomichi Nishihara, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 498　No. 4-6　p. 253-258　2010/10　Research paper (scientific journal)

Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity

Yasuyuki Nakanishi, Toru Matsui, Yasuteru Shigeta, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 110　No. 12　p. 2221-2230　2010/10　Research paper (scientific journal)

Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations

Toru Saito, Satomichi Nishihara, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 114　No. 30　p. 7967-7974　2010/08　Research paper (scientific journal)

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM　Vol. 954　No. 1-3　p. 98-104　2010/08　Research paper (scientific journal)

Hydrogen Production from Water Using Novel Three-dimensional Interpenetrated Zn-Pd Coordination Polymer

Yuhei Miyazaki, Yusuke Kataoka, Yasutaka Kitagawa, Mitutaka Okumura, Wasuke Mori

CHEMISTRY LETTERS　Vol. 39　No. 8　p. 878-880　2010/08　Research paper (scientific journal)

Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh-2(p-BDC)(2)](n)

Yusuke Kataoka, Konomi Sato, Yuhei Miyazaki, Yuto Suzuki, Hiroshi Tanaka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Wasuke Mori

CHEMISTRY LETTERS　Vol. 39　No. 4　p. 358-359　2010/04　Research paper (scientific journal)

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

CHEMICAL PHYSICS　Vol. 368　No. 1-2　p. 1-6　2010/02　Research paper (scientific journal)

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

Satomichi Nishihara, Toru Saito, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

MOLECULAR PHYSICS　Vol. 108　No. 19-20　p. 2559-2578　2010　Research paper (scientific journal)

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

MOLECULAR PHYSICS　Vol. 108　No. 19-20　p. 2533-2541　2010　Research paper (scientific journal)

Spin contamination error in optimized geometry of singlet carbene ( 1A1) by broken-symmetry method

Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Yusuke Kataoka, Toru Matsui, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal of Physical Chemistry A　Vol. 113　No. 52　p. 15041-15046　2009/12/31　Research paper (scientific journal)

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

Kizashi Yamaguchi, Syusuke Yamanaka, Jiro Shimada, Hiroshi Isobe, Toru Saito, Mitsuo Shoji, Yasutaka Kitagawa, Mitsutaka Okumura

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 15　p. 3745-3766　2009/12　Research paper (scientific journal)

Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited

Kizashi Yamaguchi, Syusuke Yamanaka, Hiroshi Isobe, Mitsuo Shoji, Toru Saito, Yasutaka Kitagawa, Mitsutaka Okumura, Jiro Shimada

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 15　p. 3723-3744　2009/12　Research paper (scientific journal)

Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 15　p. 3649-3658　2009/12　Research paper (scientific journal)

Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2

Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Yusuke Kataoka, Mitsuo Shoji, Kenichi Koizumi, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 15　p. 3641-3648　2009/12　Research paper (scientific journal)

Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation

Yasuyuki Nakanishi, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Toru Matsui, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 15　p. 3632-3640　2009/12　Research paper (scientific journal)

Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems

T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 113　No. 52　p. 15281-15297　2009/12　Research paper (scientific journal)

Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method

Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Yusuke Kataoka, Toru Matsui, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 113　No. 52　p. 15041-15046　2009/12　Research paper (scientific journal)

BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects

Yasutaka Kitagawa, Yasuyuki Nakanishi, Toru Saito, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 109　No. 14　p. 3315-3324　2009/11　Research paper (scientific journal)

Transition state optimization based on approximate spin-projection (AP) method

T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 483　No. 1-3　p. 168-171　2009/11　Research paper (scientific journal)

Electroconductive Porous Coordination Polymer Cu[Cu(pdt)(2)] Composed of Donor and Acceptor Building Units

Shinya Takaishi, Miyuki Hosoda, Takashi Kajiwara, Hitoshi Miyasaka, Masahiro Yamashita, Yasuyuki Nakanishi, Yasutaka Kitagawa, Kizashi Yamaguchi, Atsushi Kobayashi, Hiroshi Kitagawa

INORGANIC CHEMISTRY　Vol. 48　No. 19　p. 9048-9050　2009/10　Research paper (scientific journal)

Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA

Toru Matsui, Hideaki Miyachi, Yasuyuki Nakanishi, Yasuteru Shigeta, Takeshi Sato, Yasutaka Kitagawa, Mitsutaka Okumura, Kimihiko Hirao

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 113　No. 38　p. 12790-12795　2009/09　Research paper (scientific journal)

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

Minoru Mitsumi, Yuji Yoshida, Akihisa Kohyama, Yasutaka Kitagawa, Yoshiki Ozawa, Mototada Kobayashi, Koshiro Toriumi, Makoto Tadokoro, Naoshi Ikeda, Mitsutaka Okumura, Mohamedally Kurmoo

INORGANIC CHEMISTRY　Vol. 48　No. 14　p. 6680-6691　2009/07　Research paper (scientific journal)

Quantum dynamic simulations for single molecular magnets using anisotropic spin models

T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 2092-2096　2009/06　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions

Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Syusuke Yamanaka, Jiro Shimada, Yasutaka Kitagawa, Mitsutaka Okumura

POLYHEDRON　Vol. 28　No. 9-10　p. 2044-2052　2009/06　Research paper (scientific journal)

Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1945-1949　2009/06　Research paper (scientific journal)

Theoretical calculations of the pressure effect for the beta-phase of p-NPNN

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1898-1902　2009/06　Research paper (scientific journal)

Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN

Mitsutaka Okumura, Yohei Nishimura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1768-1775　2009/06　Research paper (scientific journal)

Theoretical study of magnetic interaction between C-60 anion radicals

Y. Kitagawa, Y. Nakanishi, T. Saito, K. Koizumi, M. Shoji, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1750-1753　2009/06　Research paper (scientific journal)

Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases

Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1714-1717　2009/06　Research paper (scientific journal)

A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds

S. Nishihara, S. Yamanaka, K. Nakata, Y. Kitagawa, Y. Yonezawa, M. Okumura, H. Nakamura, T. Takada, K. Yamaguchi

POLYHEDRON　Vol. 28　No. 9-10　p. 1628-1633　2009/06　Research paper (scientific journal)

Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method

M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami

CATALYSIS TODAY　Vol. 143　No. 3-4　p. 282-285　2009/05　Research paper (scientific journal)

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　2009/04　Research paper (scientific journal)

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　Research paper (scientific journal)

N-Bands Hubbard Models. IV. Comparisons of Electron- or Hole-Doped Quaternary Oxypictides LaOMPn Superconductors With Cuprates

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 108　No. 15　p. 3016-3041　2008/12　Research paper (scientific journal)

Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species

Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 108　No. 15　p. 2950-2965　2008/12　Research paper (scientific journal)

DFT Study for the Heterojunction Effect in the Precious Metal Clusters

Mitsutaka Okumura, Masahiro Kinoshita, Hirotaka Yabushita, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 108　No. 15　p. 2888-2895　2008/12　Research paper (scientific journal)

Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters

Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 108　No. 15　p. 2881-2887　2008/12　Research paper (scientific journal)

Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Masatake Haruta

CHEMICAL PHYSICS LETTERS　Vol. 459　No. 1-6　p. 133-136　2008/06　Research paper (scientific journal)

Theoretical investigation of the magnetic interactions of Ni-9 complexes

Mitsuo Shoji, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 112　No. 17　p. 4020-4028　2008/05　Research paper (scientific journal)

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

T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 456　No. 1-3　p. 76-79　2008/04　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450

Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Hirotaka Yabushita, Kenichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Masayuki Hagiwara, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 108　No. 4　p. 631-650　2008/03　Research paper (scientific journal)

3P-111 Theoretical studies on the electronic structure of the active site of Tyrosinase(The 46th Annual Meeting of the Biophysical Society of Japan)

Saito Toru, Kitagawa Yasutaka, Okumura Mitsutaka

Seibutsu Butsuri　Vol. 48　2008

Explanation for Differences in Metal-metal Bond Lengths between Quintuple Bonded Cr(I)-Cr(I) Complex and Related Complexes by Quantum Chemistry Calculation.

Kitagawa Yasutaka

Bull. Jpn. Soc. Coord. Chem.　Vol. 52　No. 52　p. 56-58　2008

1S1-3 Effect of hydrogen bonds on the electronic structure of the 4Fe-4S cluster(1S1 Biophysics of Transition Metals: Challenges of Young Researchers,The 46th Annual Meeting of the Biophysical Society of Japan)

Kitagawa Yasutaka

Seibutsu Butsuri　Vol. 48　No. 0　2008

DFT studies of the characteristics of Pd-Pt core-shell clusters

Mitsutaka Okumura, Satoshi Sakane, Yasutaka Kitagawa, Takashi Kawakami, Naoki Toshima, Kizashi Yamaguchi

RESEARCH ON CHEMICAL INTERMEDIATES　Vol. 34　No. 8-9　p. 737-742　2008　Research paper (scientific journal)

Theoretical Calculations of the Characteristics of Precious Metal Clusters

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Masatake Haruta, Kizashi Yamaguchi

SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007　Vol. 1046　p. 28-+　2008　Research paper (international conference proceedings)

Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucieotide reductase and the related species

Mitsuo Shoji, Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 107　No. 15　p. 3250-3265　2007/12　Research paper (scientific journal)

Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease

Yasutaka Kitagawa, Toru Saito, Masahide Ito, Yasuyuki Nakanishi, Mitsuo Shoji, Kenichi Koizumi, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 107　No. 15　p. 3094-3102　2007/12　Research paper (scientific journal)

Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations

Mitsuo Shoji, Toru Saito, Ryo Takeda, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitutaka Okumura, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 446　No. 1-3　p. 228-232　2007/09　Research paper (scientific journal)

Approximately spin-projected geometry optimization method and its application to di-chromium systems

Yasutaka Kitagawa, Toru Saito, Masahide Ito, Mitsuo Shoji, Kenichi Koizumi, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 442　No. 4-6　p. 445-450　2007/07　Research paper (scientific journal)

Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes

Takashi Kawakami, Satoshi Takamizawa, Mao Takenaka, Yohei Nishimura, Yasutaka Kitagawa, Mitsutaka Okumura, Wasuke Mori, Kizashi Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2367-2374　2007/06　Research paper (scientific journal)

A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster

Mitsuo Shoji, Kenichi Koizumi, Ryo Takeda, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2335-2341　2007/06　Research paper (scientific journal)

Theoretical studies of d-d magnetic interaction in organic superconductors

Mao Takenaka, Youhei Nishimura, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2304-2308　2007/06　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura

POLYHEDRON　Vol. 26　No. 9-11　p. 2216-2224　2007/06　Research paper (scientific journal)

Theoretical studies of magnetic interaction of organic pi-radicals on gold cluster surface

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2179-2182　2007/06　Research paper (scientific journal)

Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes

Y. Kitagawa, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2154-2160　2007/06　Research paper (scientific journal)

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.　2007/04　Research paper (scientific journal)

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　2007/04　Research paper (scientific journal)

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　2007/04　Research paper (scientific journal)

Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory

Shusuke Yamanaka, Ryo Takeda, Kazuto Nakata, Toshikazu Takada, Mitsuo Shoji, Yasutaka Kitagawa, Kizashi Yamaguchi

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS　Vol. 310　No. 2　p. E492-E494　2007/03　Research paper (scientific journal)

THEORETICAL STUDIES OF INTERDIMER PARAMETERS IN P'-Me4P [Pd (dmit) 2] 2 CRYSTAL AND ITS SPIN FRUSTRATION.

Kawakami, T., Shoji, M., Taniguchi, T., Nishimura, Y., Takenaka, M., Kitagawa, Y., Yamanaka, S., Okumura, M., Yamaguchi, K.

Multifunctional Conducting Molecular Materials　Vol. 100　p. 101-101　2007　Research paper (scientific journal)

Theoretical studies of interdimer parameters in beta'-Mẽ 4P [Pd (dmit)̃ 2]̃ 2 crystals and its spin frustration

Kawakami, T., Shoji, M., Taniguchi, T., Nishimura, Y., Takenaka, M., Kitagawa, Y., Yamanaka, S., Okumura, M., Yamaguchi, K.

SPECIAL PUBLICATION-ROYAL SOCIETY OF CHEMISTRY　Vol. 306　No. 1　p. 101-106　2007　Research paper (scientific journal)

II. 2 Cuprate and other unconventional superconductors

Yamaguchi, K., Kitagawa, Y., Yamanaka, S., Yamaki, D., Kawakami, T., Okumura, M., Nagao, H., Kruchinin, SP

Electron Correlation in New Materials and Nanosystems　p. 223-233　2007

First principal calculations of effective exchange integrals for copper oxides and isoelectronic species

K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H. Nagao, S. P. Kruchinin

ELECTRON CORRELATION IN NEW MATERIALS AND NANOSYSTEMS　Vol. 241　p. 223-+　2007　Research paper (international conference proceedings)

Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster

Mitsuo Shoji, Kenichi Koizumi, Takeshi Taniguchi, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 107　No. 1　p. 116-133　2007/01　Research paper (scientific journal)

Preparation, structure, and magnetic interaction of a Mn(hfac)(2)-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)(2)](2) chain complex

Keiji Okada, Shiori Beppu, Koichiro Tanaka, Masato Kuratsu, Kimiaki Furuichi, Masatoshi Kozaki, Shuichi Suzuki, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Yasutaka Kitagawa, Kizashi Yamaguchi

CHEMICAL COMMUNICATIONS　No. 24　p. 2485-2487　2007　Research paper (scientific journal)

Theoretical study of H2O and O-2 adsorption on Au small clusters

Mitsutaka Okumura, Masatake Haruta, Yasutaka Kitagawa, Kizashi Yamaguchi

GOLD BULLETIN　Vol. 40　No. 1　p. 40-44　2007　Research paper (scientific journal)

Geometry optimization without spin contamination error - Approximately spin projected optimization method

Y. Kitagawa, T. Salto, Y. Nakanishi, M. Ito, M. Shcji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B　Vol. 2　p. 334-+　2007　Research paper (international conference proceedings)

Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe-7S] core

M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Y. Ohki, Y. Sunada, M. Honda, K. Tatsumi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 106　No. 15　p. 3288-3302　2006/12　Research paper (scientific journal)

A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 432　No. 1-3　p. 343-347　2006/12　Research paper (scientific journal)

The electronic structure and magnetic property of mu-hydroxo bridged manganese porphyrin dimer

K Koizumi, M Shoji, Y Kitagawa, H Ohoyama, T Kasai, K Yamaguchi

EUROPEAN PHYSICAL JOURNAL D　Vol. 38　No. 1　p. 193-197　2006/04　Research paper (scientific journal)

N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity

K Yamaguchi, M Nakano, H Nagao, M Okumura, S Yamanaka, T Kawakami, S Yamada, D Yamaki, Y Kitagawa, R Takeda, H Nitta

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 106　No. 5　p. 1052-1075　2006/04　Research paper (scientific journal)

Hybrid-density functional study of magnetism and ligand control in Ni-9 complexes

M Shoji, K Koizumi, T Hamamoto, Y Kitagawa, S Yamanaka, M Okumura, K Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 421　No. 4-6　p. 483-487　2006/04　Research paper (scientific journal)

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　Vol. 41　No. 3　p. 157-169　2006/03

DFT studies of interaction of ir cluster with O-2, CO and NO

M Okumura, Y Irie, Y Kitagawa, T Fujitani, Y Maeda, T Kasai, K Yamaguchi

CATALYSIS TODAY　Vol. 111　No. 3-4　p. 311-315　2006/02　Research paper (scientific journal)

Theory of molecular magnetism (Part 16: the last round). Crossover from BEC to BCS mechanisms and theoretical approach to high temperature superconductivity

Kawakami, Takashi, Kitagawa, Yasutaka, Yamaki, Daisuke, Yamaguchi, Kizashi, Nagao, Hidemi

Kotai Butsuri　Vol. 41　No. 3　p. 157-169　2006　Research paper (scientific journal)

The Nature of Effective Exchange Interactions

K. Yamaguchi, S. Yamanaka, Y. Kitagawa

Carbon Based Magnetism　p. 201-228　2006　Part of collection (book)

Theoretical study on the electronic structure of [4Fe-4S] cluster

M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B　Vol. 7A-B　p. 499-502　2006　Research paper (international conference proceedings)

Hybrid-DFT study on the high-valent metal-oxo bonds in manganese porphyrins and related species

K. Koizumi, M. Shoji, Y. Kitagawa, H. Isobe, R. Takeda, S. Yamanaka, K. Yamaguchi

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B　Vol. 7A-B　p. 268-+　2006　Research paper (international conference proceedings)

Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster

Takashi Kawakami, Takeshi Taniguchi, Mitsuo Shoji, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 455　p. 135-141　2006　Research paper (scientific journal)

Search for the ground states of ising spin clusters by using the genetic algorithms

Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura, Kizashi Yamaguchi

International Journal of Quantum Chemistry　Vol. 105　No. 6　p. 645-654　2005/12/20　Research paper (international conference proceedings)

Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case

S Yamanaka, R Takeda, M Shoji, Y Kitagawa, H Honda, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 105　No. 6　p. 605-614　2005/12　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters

M Shoji, K Koizumi, Y Kitagawa, S Yamanaka, T Kawakami, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 105　No. 6　p. 628-644　2005/12　Research paper (scientific journal)

Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials

T Kawakami, T Taniguchi, T Hamamoto, Y Kitagawa, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 105　No. 6　p. 655-671　2005/12　Research paper (scientific journal)

Chemical bonding, less screening, and Hund's rule revisited

S Yamanaka, K Koizumi, Y Kitagawa, T Kawakami, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 105　No. 6　p. 687-700　2005/12　Research paper (scientific journal)

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　Vol. 40　No. 12　p. 931-946　2005/12

Ab initio GSO-DFT study of spin-frustrated transition metal systems

S Yamanaka, R Takeda, M Shoji, K Koizumi, Y Kitagawa, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2784-2788　2005/11　Research paper (scientific journal)

Theoretical studies on magnetic interactions between Ni(II) ions in urease

Y Maruno, M Shoji, K Koizumi, Y Nishiyama, Y Kitagawa, T Kawakami, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2778-2783　2005/11　Research paper (scientific journal)

Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni-5 and Ni-7 complexes

Y Kitagawa, M Shoji, K Koizumi, T Kawakami, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2751-2757　2005/11　Research paper (scientific journal)

Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer

K Koizumi, M Shoji, Y Kitagawa, T Taniguchi, T Kawakami, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2720-2725　2005/11　Research paper (scientific journal)

Theoretical studies on dissociation of metal-carbon bond in Cobalamin: Formulation and calculation

Y Nishiyama, M Shoji, K Koizumi, Y Maruno, Y Kitagawa, T Kawakami, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2745-2750　2005/11　Research paper (scientific journal)

Theoretical direct evaluation of inter-dimer J values in BETS salts

T Kawakami, T Taniguchi, M Shoji, Y Kitagawa, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2382-2388　2005/11　Research paper (scientific journal)

A theoretical study of zero-field splitting of organic biradicals

M Shoji, K Koizumi, T Hamamoto, T Taniguchi, R Takeda, Y Kitagawa, T Kawakami, M Okumura, S Yamanaka, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2708-2715　2005/11　Research paper (scientific journal)

Theoretical study on the magnetic interactions of active site in hemerythrin

M Shoji, T Hamamoto, K Koizumi, H Isobe, Y Kitagawa, Y Takano, S Yamanaka, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2701-2707　2005/11　Research paper (scientific journal)

Dynamical steric effect in the decomposition of methyl chloride on a silicon surface

M Okada, S Goto, T Kasai

PHYSICAL REVIEW LETTERS　Vol. 95　No. 17　2005/10　Research paper (scientific journal)

Theoretical studies on magnetic interaction in one-dimensional CunBrm (S=1/2) chains

T Kawakami, T Taniguchi, Y Kitagawa, T Matsumoto, Y Kamada, T Sugimoto, M Okumura, K Yamaguchi

SYNTHETIC METALS　Vol. 154　No. 1-3　p. 317-320　2005/09　Research paper (scientific journal)

Theoretical studies of magnetic interaction in pi-radical thiol and Gold hybrid systems

M Okumura, Y Kitagawa, T Kawakami, T Taniguchi, K Yamaguchi

SYNTHETIC METALS　Vol. 154　No. 1-3　p. 313-316　2005/09　Research paper (scientific journal)

The interaction of neutral and charged Au clusters with O-2, CO and H-2

M Okumura, Y Kitagawa, M Haruta, K Yamaguchi

APPLIED CATALYSIS A-GENERAL　Vol. 291　No. 1-2　p. 37-44　2005/09　Research paper (scientific journal)

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　Vol. 40　No. 8　p. 559-570　2005/08

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　Vol. 40　No. 7　p. 471-483　2005/07

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　Vol. 40　No. 6　p. 389-405　2005/06

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　Vol. 40　No. 5　p. 315-325　2005/05

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　Vol. 40　No. 3　p. 163-175　2005/03

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　Vol. 40　No. 2　p. 79-93　2005/02

Theory of molecular magnetism. Part 14. Molecular design of $π$-d, $π$-R, etc. interaction in isoelectronic systems to CuO

Kawakami, Takashi, Kitagawa, Yasutaka, Yamaki, Daisuke, Okumura, Mitsutaka, Yamaguchi, Kizashi

Kotai Butsuri　Vol. 40　No. 12　p. 931-946　2005　Research paper (scientific journal)

Theory of Molecular Magnetism (Part 12) Theory of metal-metal interactions in (MX)̃ n,(MMX)̃ n complexes

Kitagawa, Y., Yamanaka, S., Okumura, M., Yamaguchi, K.

SOLID STATE PHYSICS-TOKYO-　Vol. 40　No. 8　p. 25-25　2005　Research paper (scientific journal)

Theory of Molecular Magnetism (Part 11) Theory of metal-metal (MM) bonds and its application to strong electron correlation systems

Kitagawa, Y., Yamanaka, S., Nishino, M., Okumura, M., Yamaguchi, K.

SOLID STATE PHYSICS-TOKYO-　Vol. 40　No. 7　p. 11-11　2005　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

M Shoji, Y Nishiyama, Y Maruno, K Koizumi, Y Kitagawa, S Yamanaka, T Kawakami, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 100　No. 6　p. 887-906　2004/12　Research paper (scientific journal)

Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (H-n) and copper bromide (CunBrm)

T Kawakami, T Taniguchi, Y Kitagawa, T Matsumoto, Y Kamada, T Sugimoto, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 100　No. 6　p. 907-917　2004/12　Research paper (scientific journal)

Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method

Y Kitagawa, S Yamanaka, R Takeda, M Shoji, K Koizumi, Y Nishiyama, Y Maruno, T Kawakami, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 100　No. 6　p. 927-936　2004/12　Research paper (scientific journal)

The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and mu-oxo-bridged manganese porphyrin dimer

K Koizumi, M Shoji, Y Nishiyama, Y Maruno, Y Kitagawa, K Soda, S Yamanaka, M Okumura, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 100　No. 6　p. 943-956　2004/12　Research paper (scientific journal)

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　Vol. 39　No. 12　p. 907-918　2004/12

Theoretical studies on electronic states of Rh-C-60. Possibility of a room-temperature organic ferromagnet

S Nakano, Y Kitagawa, T Kawakami, M Okumura, H Nagao, K Yamaguchi

MOLECULES　Vol. 9　No. 9　p. 792-807　2004/09　Research paper (scientific journal)

Direct Production of Hydrogen Peroxide from H2 and O 2 over Highly Dispersed Au catalysts

Mitsutaka Okumura, Yasutaka Kitagawa, Kizashi Yamagcuhi, Tomoki Akita, Susumu Tsubota, Masatake Haruta

Chemistry Letters　Vol. 32　No. 9　p. 822-823　2003/09/05　Research paper (scientific journal)

Magnetic effective density functional studies on electronic states of Cr-2(pyphos)(4) and Pt2Cr2(pyphos)(4)(CH3)(4)

Y Kitagawa, S Nakano, T Kawakami, K Mashima, K Yamaguchi

POLYHEDRON　Vol. 22　No. 14-17　p. 2019-2025　2003/07　Research paper (scientific journal)

Preparation and magnetic properties of Mn(hfaC)(2)-complexes of 2-(5-pyrimidinyl)- and 2-(3-pyridyl)-substituted nitronyl nitroxides

K Okada, O Nagao, H Mori, M Kozaki, D Shiomi, K Sato, T Takui, Y Kitagawa, K Yamaguchi

INORGANIC CHEMISTRY　Vol. 42　No. 10　p. 3221-3228　2003/05　Research paper (scientific journal)

Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals

T Kakawakami, T Taniguchi, S Nakano, Y Kitagawa, K Yamaguchi

SYNTHETIC METALS　Vol. 137　No. 1-3　p. 1259-1260　2003/04　Research paper (scientific journal)

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　Vol. 24　No. 6　p. 864-880　2003/04　Research paper (scientific journal)

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　Vol. 22　No. 14　p. 2077-2090　2003/04　Research paper (scientific journal)

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　Vol. 22　No. 14　p. 2051-2065　2003/04　Research paper (scientific journal)

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　Vol. 22　No. 14　p. 2027-2038　2003/04　Research paper (scientific journal)

Theoretical studies on electoronic states of Rh-C-60

S Nakano, Y Kitagawa, T Kakawakami, K Yamaguchi

SYNTHETIC METALS　Vol. 135　No. 1-3　p. 779-780　2003/04　Research paper (scientific journal)

Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters

R. Takeda, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yamashita, F. Matsuoka, K. Yamaguchi

Synthetic Metals　Vol. 133-134　p. 593-595　2003/03/13　Research paper (international conference proceedings)

Theoretical studies on effective parameters for ionic radical clusters: Possibility of organic magnetic metals

Y. Yamashita, T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nakano, R. Takeda, K. Yamaguchi

Synthetic Metals　Vol. 133-134　p. 589-591　2003/03/13　Research paper (international conference proceedings)

Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods

T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nakano, R. Takeda, K. Yamaguchi

Synthetic Metals　Vol. 133-134　p. 565-567　2003/03/13　Research paper (international conference proceedings)

N-band hubbard models II: Cooperative mechanisms of electron-phonon, electron correlation, and many-band effects toward high-T-c superconductors

K Yamaguchi, D Yamaki, Y Kitagawa, M Takahata, T Kawakami, T Ohsaku, H Nagao

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 92　No. 1　p. 47-70　2003/03　Research paper (scientific journal)

Systematic comparisons between broken symmetry and symmetry-adapted approaches to transition states by chemical indices: A case study of the Diels-Alder reactions

H Isobe, Y Takano, Y Kitagawa, T Kawakami, S Yamanaka, K Yamaguchi, KN Houk

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 107　No. 5　p. 682-694　2003/02　Research paper (scientific journal)

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　Vol. 90　No. 1　p. 370-385　2002/08/21　Research paper (scientific journal)

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

T Kawakami, T Taniguchi, Y Kitagawa, Y Takano, H Nagao, K Yamaguchi

MOLECULAR PHYSICS　Vol. 100　No. 16　p. 2641-2652　2002/08　Research paper (scientific journal)

Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach

Y Kitagawa, T Kawakami, K Yamaguchi

MOLECULAR PHYSICS　Vol. 100　No. 11　p. 1829-1838　2002/06　Research paper (scientific journal)

Field-induced superconductivity

H. Nagao, H. Saito, R. Suzuki, Y. Kitagawa, T. Kawakami, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 495-500　2002/04/01　Research paper (scientific journal)

Spin-mediated superconductivity in cuprates, organic conductors and pi-d conjugated systems

K Yamaguchi, Y Kitagawa, T Onishi, H Isobe, T Kawakami, H Nagao, S Takamizawa

COORDINATION CHEMISTRY REVIEWS　Vol. 226　No. 1-2　p. 235-249　2002/03　Research paper (scientific journal)

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

H Isobe, Y Takano, Y Kitagawa, T Kawakami, S Yamanaka, K Yamaguchi, KN Houk

MOLECULAR PHYSICS　Vol. 100　No. 6　p. 717-727　2002/03　Research paper (scientific journal)

Theoretical studies on magnetic properties of TCNQ organic crystals with ab initio and DFT methods

T Kawakami, F Matsuoka, Y Yamashita, Y Kitagawa, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 376　p. 411-416　2002　Research paper (scientific journal)

Theoretical studies on pi-d magnetic interactions between BETS donor and transition metal halides in kappa-BETS2MX4 crystals

T Kawakami, Y Kitagawa, T Taniguchi, S Nakano, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 379　p. 489-494　2002　Research paper (scientific journal)

Theoretical study on the magnetic interaction for manganese oxides

T Onishi, Y Takano, Y Kitagawa, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 376　No. 1　p. 335-340　2002　Research paper (scientific journal)

Field-induced superconductivity

Nagao, Hidemi, Saito, Hiroaki, Suzuki, Ryoichi, Kitagawa, Yasutaka, Kawakami, Takashi, Yamaguchi, Kizashi

Molecular Crystals and Liquid Crystals　Vol. 379　No. 1　p. 495-500　2002　Research paper (scientific journal)

Theoretical studies on magnetic interactions of aligned tetrametal system by using hybrid density functional method

Y Kitagawa, M Nishino, T Kawakami, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 376　p. 347-352　2002　Research paper (scientific journal)

Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional (MEDF) method

Y Kitagawa, S Nakano, T Kawakami, K Mashima, K Tani, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 379　p. 525-530　2002　Research paper (scientific journal)

Possibilities of molecular magnetic metals and high T-c superconductors in field effect transistor configurations

T Kawakami, Y Kitagawa, F Matsuoka, Y Yamashita, H Isobe, H Nagao, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 85　No. 4-5　p. 619-635　2001/11　Research paper (scientific journal)

Theoretical studies on field-induced superconductivity in molecular crystals

H Nagao, Y Kitagawa, T Kawakami, T Yoshimoto, H Saito, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 85　No. 4-5　p. 608-618　2001/11　Research paper (scientific journal)

EHF theory of chemical reactions V. Nature of manganese-oxygen bonds by hybrid density functional theory (DFT) and coupled-cluster (CC) methods

H. Isobe, T. Soda, Y. Kitagawa, Y. Takano, T. Kawakami, Y. Yoshioka, K. Yamaguchi

International Journal of Quantum Chemistry　Vol. 85　No. 1　p. 34-43　2001/10/05　Research paper (scientific journal)

Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

Y. Kitagawa, T. Soda, Y. Shigeta, S. Yamanaka, Y. Yoshioka, K. Yamaguchi

International Journal of Quantum Chemistry　Vol. 84　No. 5　p. 592-600　2001/09/15　Research paper (scientific journal)

Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes

Yasutaka Kitagawa, Takashi Kawakami, Yasunori Yoshioka, Kizashi Yamaguchi

Polyhedron　Vol. 20　No. 11-14　p. 1189-1196　2001/05/30　Research paper (international conference proceedings)

Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide

T Kawakami, Y Kitagawa, F Matsuoka, Y Yamashita, K Yamaguchi

POLYHEDRON　Vol. 20　No. 11-14　p. 1235-1242　2001/05　Research paper (scientific journal)

Theoretical investigation on the magnetic interaction of the tetrathiafulvalene-nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors

F Matsuoka, Y Yamashita, T Kawakami, Y Kitagawa, Y Yoshioka, K Yamaguchi

POLYHEDRON　Vol. 20　No. 11-14　p. 1169-1176　2001/05　Research paper (scientific journal)

Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity

T Kawakami, S Takamizawa, Y Kitagawa, T Maruta, W Mori, K Yamaguchi

POLYHEDRON　Vol. 20　No. 11-14　p. 1197-1206　2001/05　Research paper (scientific journal)

Theoretical study of the magnetic interaction for M-O-M type metal oxides. Comparison of broken-symmetry approaches

T Onishi, Y Takano, Y Kitagawa, T Kawakami, Y Yoshioka, K Yamaguchi

POLYHEDRON　Vol. 20　No. 11-14　p. 1177-1184　2001/05　Research paper (scientific journal)

Theoretical design of organo-magnetic conducting crystal

T Kawakami, F Matsuoka, Y Yamashita, Y Kitagawa, M Nakano, K Yamaguchi

SYNTHETIC METALS　Vol. 121　No. 1-3　p. 1826-1827　2001/03　Research paper (scientific journal)

Theoretical studies on the proton and electron transfer (PET) in a pseudo one-dimensional hydrogen bonded network system

Y Shigeta, Y Kitagawa, H Nagao, Y Yoshioka, J Toyoda, K Nakasuji, K Yamaguchi

JOURNAL OF MOLECULAR LIQUIDS　Vol. 90　No. 1-3　p. 69-74　2001/02　Research paper (scientific journal)

Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence

M Mitani, D Yamaki, Y Takano, Y Kitagawa, Y Yoshioka, K Yamaguchi

JOURNAL OF CHEMICAL PHYSICS　Vol. 113　No. 23　p. 10486-10504　2000/12　Research paper (scientific journal)

Density functional and post-Hartree-Fock studies on effective exchange interaction of d-pi-d conjugated systems involving m-phenylene-type bridge

Y Takano, T Onishi, Y Kitagawa, T Soda, Y Yoshioka, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 80　No. 4-5　p. 681-691　2000/11　Research paper (scientific journal)

Theoretical studies on magnetic behavior in clusters by the genetic algorithms

Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Kizashi Yamaguchi

International Journal of Quantum Chemistry　Vol. 80　No. 4-5　p. 646-656　2000/11　Research paper (scientific journal)

Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters

H Nagao, M Nishino, Y Shigeta, T Soda, Y Kitagawa, T Onishi, Y Yoshioka, K Yamaguchi

COORDINATION CHEMISTRY REVIEWS　Vol. 198　p. 265-295　2000/03　Research paper (scientific journal)

SECTION H: ELECTRIC, MAGNETIC, AND OPTICAL PROPERTIES OF ASSEMBLED METAL COMPLEXES-Theoretical Studies on Radical Spin Arrangements in the Cavity of Nanoporous Complexes

Kawakami, Takash I., Takamizawa, Satosh I., Kitagawa, Yasutaka, Matsuoka, Fumitake, Maruta, Tadashi, Mori, Wasuke, Yamaguchi, Kizashi

Molecular Crystals and Liquid Crystals　Vol. 343　p. 215-220　2000　Research paper (scientific journal)

SECTION H: ELECTRIC, MAGNETIC, AND OPTICAL PROPERTIES OF ASSEMBLED METAL COMPLEXES-Theoretical Study on Necessary Conditions for Reversible Photoinduced Magnetization: Cobalt-Iron Cyanide System

Nishino, Masamichi, Kitagawa, Yasutaka, Onishi, Taku, Soda, Tomohisa, Takano, Yu, Nagao, Hidemi, Yoshioka, Yasunori, Yamaguchi, Kizashi

Molecular Crystals and Liquid Crystals　Vol. 343　No. 1　p. 151-156　2000　Research paper (scientific journal)

SECTION H: ELECTRIC, MAGNETIC, AND OPTICAL PROPERTIES OF ASSEMBLED METAL COMPLEXES-Theoretical Studies on Magnetic Interaction of Di-m-oxo Bridged Manganese Dimers

Soda, Tomohisa, Kitagawa, Yasutaka, Onishi, Taku, Takano, Yu, Yoshioka, Yasunori, Yamaguchi, Kizashi

Molecular Crystals and Liquid Crystals　Vol. 343　No. 1　p. 157-162　2000　Research paper (scientific journal)

Theoretical study of the antiferromagnetic model clusters for K2MX4 type solids

T Onishi, T Soda, Y Kitagawa, Y Takano, D Yamaki, S Takamizawa, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 343　p. 451-456　2000　Research paper (scientific journal)

Molecular simulations of argon, nitrogen, and hydrogen adsorption in microporous complexes

S Takamizawa, W Mori, Y Yokomichi, Y Kitagawa, T Maruta, T Kawakami, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 342　p. 285-290　2000　Research paper (scientific journal)

Theoretical studies on radical spin arrangements in the cavity of nanoporous complexes

TI Kawakami, SI Takamizawa, Y Kitagawa, F Matsuoka, T Maruta, W Mori, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 343　p. 533-538　2000　Research paper (scientific journal)

Theoretical study on magnetic interactions of Mn-π conjugated system

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　Vol. 342　No. 1　p. 291-296　2000　Research paper (scientific journal)

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　Vol. 343　No. 1　p. 145-150　2000　Research paper (international conference proceedings)

Theoretical studies on magnetic interaction of di-mu-oxo bridged manganese dimers

T Soda, Y Kitagawa, T Onishi, Y Takano, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 343　No. 1　p. 475-480　2000　Research paper (scientific journal)

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　Vol. 343　No. 1　p. 133-138　2000　Research paper (international conference proceedings)

Theoretical study on necessary conditions for reversible photoinduced magnetization: Cobalt-iron cyanide system

M Nishino, Y Kitagawa, T Onishi, T Soda, Y Takano, H Nagao, Y Yoshioka, K Yamaguchi

MOLECULAR CRYSTALS AND LIQUID CRYSTALS　Vol. 343　No. 1　p. 469-474　2000　Research paper (scientific journal)

Visualization of two-body electron densities and wave functions of magnetic molecules

D Yamaki, Y Kitagawa, H Nagao, M Nakano, Y Yoshioka, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 75　No. 4-5　p. 645-654　1999/11　Research paper (scientific journal)

Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets

K Yamaguchi, S Yamanaka, M Nishino, Y Takano, Y Kitagawa, H Nagao, Y Yoshioka

THEORETICAL CHEMISTRY ACCOUNTS　Vol. 102　No. 1-6　p. 328-345　1999/06　Research paper (scientific journal)

Ultraviolet photoemission spectroscopy studies of conducting polymer polypyrrole: Dopant effect on a conjugated polymer system

S Takemura, Y Kitagawa, H Kato

THIN SOLID FILMS　Vol. 273　No. 1-2　p. 225-228　1996/02　Research paper (scientific journal)