Unveiled open-shell nature of an antiaromatic molecule by surface–molecule interaction: a concept suggestion by spin-projected density functional theory

Kohei Tada, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa

Chemical Communications　Vol. 61　p. 11758-11761　2025/06/04　Research paper (scientific journal)

Synthesis and Characterization of Cycloocta[1,2-a:6,5-a′]diindene as an Octagon-Containing Nonalternant Isomer of Pentacyclic Benzenoid Aromatic Hydrocarbons with Hidden Diradical Character That Induces Dimerization

Akihito Konishi, Haruka Tokuyama, Hinaki Kitamura, Seiya Tsuchida, Mitsuharu Suzuki, Ken-ichi Nakayama, Ryohei Kishi, Makoto Yasuda

Journal of the American Chemical Society　Vol. 147　No. 20　p. 17281-17292　2025/05/21　Research paper (scientific journal)

Tetraanion of Tetracyclopentatetraphenylene Derivative: Global Versus Local Conjugation Modes

Hirokazu Miyoshi, Ryosuke Sugiura, Ryohei Kishi, Atsuya Muranaka, Masanobu Uchiyama, Nagao Kobayashi, Yutaka Ie, Masayoshi Nakano, Yoshito Tobe

Chemistry　Vol. 7　2025/03/31　Research paper (scientific journal)

Bowl‐Shaped Anthracene‐Fused Antiaromatic Ni(II) Norcorrole: Synthesis, Structure, Assembly with C60, and Photothermal Conversion

Kaisheng Wang, Aninda Ghosh, Daiki Shimizu, Hideaki Takano, Masatoshi Ishida, Ryohei Kishi, Hiroshi Shinokubo

Angewandte Chemie International Edition　Vol. 64　No. 7　2025/02/10　Research paper (scientific journal)

Stacked-ring aromaticity from the viewpoint of the effective number of π-electrons

Ryota Sugimori, Kenji Okada, Ryohei Kishi, Yasutaka Kitagawa

Chemical Science　Vol. 16　p. 1707-1715　2025/01　Research paper (scientific journal)

Systematic Investigation on Surface Diradicals Using Theoretical Models: 2M/MgO and 2M/BaO (M = Cu, Ag, and Au)

Kohei Tada, Koki Masuda, Ryohei Kishi, Yasutaka Kitagawa

Chemistry　Vol. 6　No. 6　p. 1572-1592　2024/12/05　Research paper (scientific journal)

Difference in spin structure of magnetic metal-organic frameworks between cluster model and periodic system

Naoka Amamizu, Kohei Tada, Ryohei Kishi, Wataru Kosaka, Hitoshi Miyasaka, Yasutaka Kitagawa

Chemistry Letters　Vol. 53　No. 12　2024/11/29　Research paper (scientific journal)

Diradical character view of energy stabilization in π-stacked dimers of antiaromatic molecules

Ryota Sugimori, Ryohei Kishi, Hiroshi Shinokubo, Yasutaka Kitagawa

Chemistry Letters　Vol. 53　No. 12　2024/11/29　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　Vol. 97　No. 12　2024/11/28　Research paper (scientific journal)

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 Singlet Fission Dynamics and Triplet Migration Process in Symmetric Heterotrimer Models

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

Molecules　Vol. 29　No. 22　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　Vol. 6　No. 6　p. 1427-1438　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)

Homochiral and Heterochiral Self‐Sorting Assemblies of Antiaromatic Ni(II) Norcorrole Dimers

Si‐Yu Liu, Sha Li, Shusaku Ukai, Ryo Nozawa, Norihito Fukui, Ryota Sugimori, Ryohei Kishi, Hiroshi Shinokubo

Chemistry – A European Journal　Vol. 30　No. 39　2024/05/29　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　2024/05　Research paper (scientific journal)

A Triply Linked Porphyrin‐Norcorrole Hybrid with Singlet Diradical Character

Kaisheng Wang, Satoru Ito, Shuang Ren, Daiki Shimizu, Norihito Fukui, Ryohei Kishi, Qiang Liu, Atsuhiro Osuka, Jianxin Song, Hiroshi Shinokubo

Angewandte Chemie　Vol. 63　No. 16　2024/04/15　Research paper (scientific journal)

Theoretical study on molecular charge populations of 1D 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　2024/03/01　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)

Supramolecular Assemblies of Closely Stacked Antiaromatic Ni(II) Norcorrole Dimers via Homochiral and Heterochiral Self-Sorting

Si-Yu Liu, Shusaku Ukai, Ryo Nozawa, Norihito Fukui, Ryota Sugimori, Ryohei Kishi, Hiroshi Shinokubo

2023/11/28

Synthesis and Characterization of Dibenzothieno[a,f]pentalenes Enabling Large Antiaromaticity and Moderate Open-Shell Character through a Small Energy Barrier for Bond-Shift Valence Tautomerization

Yusuke Mizuno, Akira Nogata, Mitsuharu Suzuki, Ken-ichi Nakayama, Ichiro Hisaki, Ryohei Kishi, Akihito Konishi, Makoto Yasuda

Journal of the American Chemical Society　Vol. 145　No. 37　p. 20595-20609　2023/09/20　Research paper (scientific journal)

Bi-Blatter diradicals: convenient access to regioisomers with tunable electronic and magnetic properties

Dominika Pomikło, Anna Pietrzak, Ryohei Kishi, Piotr Kaszyński

Materials Chemistry Frontiers　2023/07/27　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)

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　No. 16　2023/02/16　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

Stacked Antiaromaticity in the π‐Congested Space Between the Aromatic Rings in the Anthracene Dimer

Tomohiko Nishiuchi, Yuta Makihara, Ryohei Kishi, Hiroyasu Sato, Takashi Kubo

Journal of Physical Organic Chemistry　Vol. 36　No. 1　2022/10/09　Research paper (scientific journal)

Theoretical study on the structures, electronic properties, and aromaticity of thia[4]circulenes

Shingo Hashimoto, Ryohei Kishi, Kazukuni Tahara

New Journal of Chemistry　Vol. 46　No. 47　p. 22703-22714　2022/09/02　Research paper (scientific journal)

Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles

Sakura Mori, Sergio Moles Quintero, Naoki Tabaka, Ryohei Kishi, Raúl González Núñez, Alexandra Harbuzaru, Rocío Ponce Ortiz, Jose Marín-Beloqui, Shuichi Suzuki, Chitoshi Kitamura, Carlos J. Gómez-García, Yasi Dai, Fabrizia Negri, Masayoshi Nakano, Shin ichiro Kato, Juan Casado

Angewandte Chemie - International Edition　Vol. 61　No. 33　2022/06/13　Research paper (scientific journal)

Bis-periazulene (Cyclohepta[def]fluorene) as a Nonalternant Isomer of Pyrene: Synthesis and Characterization of Its Triaryl Derivatives

Koki Horii, Ryohei Kishi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Akihito Konishi, Makoto Yasuda

Journal of the American Chemical Society　Vol. 144　No. 8　p. 3370-3375　2022/02/21　Research paper (scientific journal)

Characterization of resonance structures in aromatic rings of benzene and its heavier-element analogues

Tomohiro Sugahara, Daisuke Hashizume, Norihiro Tokitoh, Hiroshi Matsui, Ryohei Kishi, Masayoshi Nakano, Takahiro Sasamori

Physical Chemistry Chemical Physics　Vol. 24　No. 37　p. 22557-22561　2022　Research paper (scientific journal)

Dianion and Dication of Tetracyclopentatetraphenylene as Decoupled Annulene‐within‐an‐Annulene Models

Hirokazu Miyoshi, Ryosuke Sugiura, Ryohei Kishi, Sarah N. Spisak, Zheng Wei, Atsuya Muranaka, Masanobu Uchiyama, Nagao Kobayashi, Shreyam Chatterjee, Yutaka Ie, Ichiro Hisaki, Marina A. Petrukhina, Tohru Nishinaga, Masayoshi Nakano, Yoshito Tobe

Angewandte Chemie International Edition　Vol. 61　No. 6　2021/12/23　Research paper (scientific journal)

A Tale of Two Isomers: Enhanced Antiaromaticity/Diradical Character versus Deleterious Ring‐Opening of Benzofuran‐fused s‐Indacenes and Dicyclopenta[b,g]naphthalenes

Joshua E. Barker, Tavis W. Price, Lucas J. Karas, Ryohei Kishi, Samantha N. MacMillan, Lev N. Zakharov, Carlos J. Gómez‐García, Judy I. Wu, Masayoshi Nakano, Michael M. Haley

Angewandte Chemie International Edition　Vol. 60　No. 41　p. 22385-22392　2021/10/04　Research paper (scientific journal)

A Tale of Two Isomers: Enhanced Antiaromaticity/Diradical Character versus Deleterious Ring‐Opening of Benzofuran‐fused s‐Indacenes and Dicyclopenta[b,g]naphthalenes

Joshua E. Barker, Tavis W. Price, Lucas J. Karas, Ryohei Kishi, Samantha N. MacMillan, Lev N. Zakharov, Carlos J. Gómez‐García, Judy I. Wu, Masayoshi Nakano, Michael M. Haley

Angewandte Chemie　Vol. 133　No. 41　p. 22559-22566　2021/10/04　Research paper (scientific journal)

Long Carbon–Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane

Takashi Kubo, Yuki Suga, Daisuke Hashizume, Hiroki Suzuki, Tatsuya Miyamoto, Hiroshi Okamoto, Ryohei Kishi, Masayoshi Nakano

Journal of the American Chemical Society　Vol. 143　No. 35　p. 14360-14366　2021/09/08　Research paper (scientific journal)

Characterization of Benzo[ a ]naphtho[2,3‐ f ]pentalene: Interrelation between Open‐shell and Antiaromatic Characters Governed by Mode of the Quinoidal Subunit and Molecular Symmetry

Akihito Konishi, Koki Horii, Haruna Iwasa, Yui Okada, Ryohei Kishi, Masayoshi Nakano, Makoto Yasuda

Chemistry – An Asian Journal　Vol. 16　No. 12　p. 1553-1561　2021/05/10　Research paper (scientific journal)

Theoretical Study on Third-Order Nonlinear Optical Properties for One-Hole-Doped Diradicaloids

Wataru Yoshida, Hiroshi Matsui, Hajime Miyamoto, Takayoshi Tonami, Ryota Sugimori, Kyohei Yoneda, Ryohei Kishi, Masayoshi Nakano

ACS Omega　Vol. 6　No. 4　p. 3046-3059　2021/01/08　Research paper (scientific journal)

Monoradicals and Diradicals of Dibenzofluoreno[3,2- b]fluorene Isomers: Mechanisms of Electronic Delocalization

Hideki Hayashi, Joshua E. Barker, Abel Cárdenas Valdivia, Ryohei Kishi, Samantha N. Macmillan, Carlos J. Gómez-García, Hidenori Miyauchi, Yosuke Nakamura, Masayoshi Nakano, Shin Ichiro Kato, Michael M. Haley, Juan Casado

Journal of the American Chemical Society　Vol. 142　No. 48　p. 20444-20455　2020/12/02　Research paper (scientific journal)

Ultrafast Exciton Self‐Trapping and Delocalization in Cycloparaphenylenes: The Role of Excited‐State Symmetry in Electron‐Vibrational Coupling

Juno Kim, Ryohei Kishi, Eiichi Kayahara, Woojae Kim, Shigeru Yamago, Masayoshi Nakano, Dongho Kim

Angewandte Chemie　Vol. 132　No. 39　p. 17137-17144　2020/09/21　Research paper (scientific journal)

Ultrafast Exciton Self‐Trapping and Delocalization in Cycloparaphenylenes: The Role of Excited‐State Symmetry in Electron‐Vibrational Coupling

Juno Kim, Ryohei Kishi, Eiichi Kayahara, Woojae Kim, Shigeru Yamago, Masayoshi Nakano, Dongho Kim

Angewandte Chemie International Edition　Vol. 59　No. 39　p. 16989-16996　2020/09/21　Research paper (scientific journal)

Late-Stage Modification of Electronic Properties of Antiaromatic and Diradicaloid Indeno[1,2-b]fluorene Analogues via Sulfur Oxidation

Justin J. Dressler, Joshua E. Barker, Lucas J. Karas, Hannah E. Hashimoto, Ryohei Kishi, Lev N. Zakharov, Samantha N. MacMillan, Carlos J. Gomez-Garcia, Masayoshi Nakano, Judy I. Wu, Michael M. Haley

The Journal of Organic Chemistry　Vol. 85　No. 16　p. 10846-10857　2020/08/21　Research paper (scientific journal)

Theoretical study on aromatic and open-shell characteristics of carbon nanobelts composed of indeno[1,2-b]fluorene units: dependence on the number of units and charge states

Ryohei Kishi, Masaki Yamane, Ryosuke Sugiura, Wataru Yoshida, Yosuke Shimizu, Masayoshi Nakano

RSC Advances　Vol. 10　No. 43　p. 25736-25745　2020/07/07　Research paper (scientific journal)

Diindenoanthracene Diradicaloids Enable Rational, Incremental Tuning of Their Singlet-Triplet Energy Gaps

Justin J. Dressler, Abel Cárdenas Valdivia, Ryohei Kishi, Gabriel E. Rudebusch, Austin M. Ventura, Brian E. Chastain, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano, Juan Casado, Michael M. Haley

Chem　Vol. 6　No. 6　p. 1353-1368　2020/06/11　Research paper (scientific journal)

Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds

Chenting Yan, Masato Takeshita, Jun-ya Nakatsuji, Akihiro Kurosaki, Kaoko Sato, Rong Shang, Masaaki Nakamoto, Yohsuke Yamamoto, Yohei Adachi, Ko Furukawa, Ryohei Kishi, Masayoshi Nakano

Chemical Science　Vol. 11　No. 19　p. 5082-5088　2020/04/22　Research paper (scientific journal)

Molecule Isomerism Modulates the Diradical Properties of Stable Singlet Diradicaloids

Joshua E. Barker, Justin J. Dressler, Abel Cárdenas Valdivia, Ryohei Kishi, Eric T. Strand, Lev N. Zakharov, Samantha N. Macmillan, Carlos J. Gómez-García, Masayoshi Nakano, Juan Casado, Michael M. Haley

Journal of the American Chemical Society　Vol. 142　No. 3　p. 1548-1555　2020/01/22　Research paper (scientific journal)

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　Research paper (scientific journal)

A Tetrasilicon Analogue of Bicyclo[1.1.0]but-1(3)-ene Containing a Si=Si Double Bond with an Inverted Geometry

Takeaki Iwamoto, Takashi Abe, Kunihisa Sugimoto, Daisuke Hashizume, Hiroshi Matsui, Ryohei Kishi, Masayoshi Nakano, Shintaro Ishida

Angewandte Chemie - International Edition　Vol. 58　No. 13　p. 4371-4375　2019/03/22　Research paper (scientific journal)

A Phosphorus Analogue of p‐Quinodimethane with a Planar P4 Ring: A Metal‐Free Diphosphorus Source

Dennis Rottschäfer, Beate Neumann, Hans‐Georg Stammler, Ryohei Kishi, Masayoshi Nakano, Rajendra S. Ghadwal

Chemistry – A European Journal　Vol. 25　p. 3244-3247　2019/03/01　Research paper (scientific journal)

Monte Carlo wavefunction approach to singlet fission dynamics of molecular aggregates

Masayoshi Nakano, Kenji Okada, Takanori Nagami, Takayoshi Tonami, Ryohei Kishi, Yasutaka Kitagawa

Molecules　Vol. 24　No. 3　2019/02/01　Research paper (scientific journal)

Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[a,f]pentalene: Syntheses and Properties of Benzo[a]naphtho[2,1-f]pentalene and Dinaphtho[2,1-a,f]pentalene

Akihito Konishi, Yui Okada, Ryohei Kishi, Masayoshi Nakano, Makoto Yasuda

Journal of the American Chemical Society　Vol. 141　No. 1　p. 560-571　2019/01　Research paper (scientific journal)

Diradical Character Enhancement by Spacing: N‐Heterocyclic Carbene Analogues of Müller's Hydrocarbon

Dennis Rottschäfer, Jasmin Busch, Beate Neumann, Hans‐Georg Stammler, Maurice van Gastel, Ryohei Kishi, Masayoshi Nakano, Rajendra S. Ghadwal

Chemistry – A European Journal　Vol. 24　No. 62　p. 16537-16542　2018/11/07　Research paper (scientific journal)

Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets

Justin J. Dressler, Mitsuru Teraoka, Guzmán L. Espejo, Ryohei Kishi, Shota Takamuku, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano, Juan Casado, Michael M. Haley

Nature Chemistry　Vol. 10　No. 11　p. 1134-1140　2018/11/01　Research paper (scientific journal)

Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings

Masaki Yamane, Ryohei Kishi, Takayoshi Tonami, Kenji Okada, Takanori Nagami, Yasutaka Kitagawa, Yasutaka Kitagawa, Masayoshi Nakano, Masayoshi Nakano, Masayoshi Nakano

Asian Journal of Organic Chemistry　Vol. 7　No. 11　p. 2320-2329　2018/11/01　Research paper (scientific journal)

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: Asymmetric open-shell carbon nanotubes

Shabbir Muhammad, Shabbir Muhammad, Masayoshi Nakano, Masayoshi Nakano, Masayoshi Nakano, Abdullah G. Al-Sehemi, Abdullah G. Al-Sehemi, Ahmad Irfan, Ahmad Irfan, Aijaz Rasool Chaudhry, Takayoshi Tonami, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Yasutaka Kitagawa

Nanoscale　Vol. 10　No. 35　p. 16499-16507　2018/09/21　Research paper (scientific journal)

Frontispiece: Evaluation of Aromaticity for Open‐Shell Singlet Dicyclopenta‐Fused Acenes and Polyacenes Based on a Magnetically Induced Current

Takanori Nagami, Jun‐ya Fujiyoshi, Takayoshi Tonami, Ken‐ichiro Watanabe, Masaki Yamane, Kenji Okada, Ryohei Kishi, Masayoshi Nakano, Benoît Champagne, Vincent Liégeois

Chemistry – A European Journal　2018/09/12　Research paper (scientific journal)

Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current

Nagami, T., Fujiyoshi, J.-Y., Tonami, T., Watanabe, K.-I., Yamane, M., Okada, K., Kishi, R., Nakano, M., Champagne, B., Li{\'e}geois, V.

Chemistry - A European Journal　Vol. 24　No. 51　p. 13457-13466　2018/09/12　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)

Tunability of Open-Shell Character, Charge Asymmetry, and Third-Order Nonlinear Optical Properties of Covalently Linked (Hetero)Phenalenyl Dimers

Yuka Minamida, Ryohei Kishi, Kotaro Fukuda, Hiroshi Matsui, Shota Takamuku, Masaki Yamane, Takayoshi Tonami, Masayoshi Nakano

Chemistry - A European Journal　Vol. 24　No. 8　p. 1913-1921　2018/02/06　Research paper (scientific journal)

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects

Masayoshi Nakano, Takanori Nagami, Takayoshi Tonami, Kenji Okada, Soichi Ito, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Yasutaka Kitagawa, Takashi Kubo

Journal of Computational Chemistry　Vol. 40　No. 1　p. 89-104　2018/01　Research paper (scientific journal)

Benzonorcorrole Ni^II Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion

Yoshida, T., Takahashi, K., Ide, Y., Kishi, R., Fujiyoshi, J.-Y., Lee, S., Hiraoka, Y., Kim, D., Nakano, M., Ikeue, T., Yamada, H., Shinokubo, H.

Angewandte Chemie - International Edition　Vol. 57　No. 8　p. 2209-2213　2018　Research paper (scientific journal)

Theoretical Study on Open-Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π-Stacked Dimers Composed of Weak Open-Shell Antiaromatic Porphyrins

Fujiyoshi, J.-Y., Tonami, T., Yamane, M., Okada, K., Kishi, R., Muhammad, S., Al-Sehemi, A.G., Nozawa, R., Shinokubo, H., Nakano, M.

ChemPhysChem　Vol. 19　No. 21　p. 2863-2871　2018　Research paper (scientific journal)

Synthesis of the Unknown Indeno[1,2-a]fluorene Regioisomer: Crystallographic Characterization of Its Dianion

Justin J. Dressler, Zheng Zhou, Jonathan L. Marshall, Ryohei Kishi, Shota Takamuku, Zheng Wei, Sarah N. Spisak, Masayoshi Nakano, Marina A. Petrukhina, Michael M. Haley

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 56　No. 48　p. 15363-15367　2017/11　Research paper (scientific journal)

Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups

Ryohei Kishi, Tsubasa Katsurayama, Shoki Ochi, Akihiro Makino, Naoyuki Matsushita, Michika Saito, Takanori Nagami, Jun-ya Fujiyoshi, Masayoshi Nakano

CHEMISTRYOPEN　Vol. 6　No. 4　p. 506-513　2017/08　Research paper (scientific journal)

Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups

Ryohei Kishi, Tsubasa Katsurayama, Shoki Ochi, Akihiro Makino, Naoyuki Matsushita, Michika Saito, Takanori Nagami, Jun-ya Fujiyoshi, Masayoshi Nakano

CHEMISTRYOPEN　Vol. 6　No. 4　p. 506-513　2017/08　Research paper (scientific journal)

Generation of Aromatic (Dehydro) benzoannulene Dications Stabilized by Platinum Catecholate Complexes

Kazukuni Tahara, Hiroyoshi Kozuma, Varadhachari Venkatesh, Eri Ryomura, Hirokazu Miyoshi, Keigo Nakamachi, Ryohei Kishi, Hideaki Takahashi, Masayoshi Nakano, Yoshito Tobe

CHEMPLUSCHEM　Vol. 82　No. 7　p. 1052-1056　2017/07　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)

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)

Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of pi Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids

Hirokazu Miyoshi, Masahito Miki, Shintaro Hirano, Akihiro Shimizu, Ryohei Kishi, Kotaro Fukuda, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Ichiro Hisaki, Masayoshi Nakano, Yoshito Tobe

JOURNAL OF ORGANIC CHEMISTRY　Vol. 82　No. 3　p. 1380-1388　2017/02　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

A Puckered Singlet Cyclopentane-1,3-diyl: Detection of the Third Isomer in Homolysis

Jianhuai Ye, Sayaka Hatano, Manabu Abe, Ryohei Kishi, Yusuke Murata, Masayoshi Nakano, Waldemar Adam

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 22　No. 7　p. 2299-2306　2016/02　Research paper (scientific journal)

Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries

Yasuyuki Imada, Hideyuki Nakano, Ko Furukawa, Ryohei Kishi, Masayoshi Nakano, Hitoshi Maruyama, Masaaki Nakamoto, Akira Sekiguchi, Masahiro Ogawa, Toshiaki Ohta, Yohsuke Yamamoto

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 138　No. 2　p. 479-482　2016/01　Research paper (scientific journal)

Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings

Ryohei Kishi, Shoki Ochi, Shioh Izumi, Akihiro Makino, Takanori Nagami, Jun-ya Fujiyoshi, Naoyuki Matsushita, Michika Saito, Masayoshi Nakano

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 22　No. 4　p. 1493-1500　2016/01　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 design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings

Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano

PHYSICAL CHEMISTRY CHEMICAL PHYSICS　Vol. 17　No. 9　p. 6484-6494　2015　Research paper (scientific journal)

Theoretical Study on Diradical Characters and Nonlinear Optical Properties of 1,3-Diradical Compounds

Ryohei Kishi, Yusuke Murata, Michika Saito, Keisuke Morita, Manabu Abe, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 118　No. 45　p. 10837-10848　2014/11　Research paper (scientific journal)

Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect

Hitoshi Fukui, Shota Takamuku, Taishi Yamada, Kotaro Fukuda, Taku Takebayashi, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, Masayoshi Nakano

INORGANIC CHEMISTRY　Vol. 53　No. 16　p. 8700-8707　2014/08　Research paper (scientific journal)

Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains

Kyohei Yoneda, Hiroshi Matsui, Kotaro Fukuda, Shota Takamuku, Ryohei Kishi, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 595　p. 220-225　2014/03　Research paper (scientific journal)

Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents

Tomoya Inui, Yasuteru Shigeta, Katsuki Okuno, Takeshi Baba, Ryohei Kishi, Masayoshi Nakano

JOURNAL OF COMPUTATIONAL CHEMISTRY　Vol. 34　No. 27　p. 2345-2352　2013/10　Research paper (scientific journal)

Theoretical Study on the Electronic Structure and Third-Order Nonlinear Optical Properties of Open-Shell Quinoidal Oligothiophenes

Ryohei Kishi, Misha Dennis, Kotaro Fukuda, Yusuke Murata, Keisuke Morita, Hideki Uenaka, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 117　No. 41　p. 21498-21508　2013/10　Research paper (scientific journal)

Photochromic switching of diradical character: Design of efficient nonlinear optical switches

Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano

Journal of Physical Chemistry Letters　Vol. 4　No. 15　p. 2418-2422　2013/08/01　Research paper (scientific journal)

Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes

Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

International Journal of Quantum Chemistry　Vol. 113　No. 4　p. 592-598　2013/02/15　Research paper (scientific journal)

Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters

Yasuteru Shigeta, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi, Masayoshi Nakano

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 113　No. 3　p. 348-355　2013/02　Research paper (scientific journal)

Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 113　No. 4　p. 605-611　2013/02　Research paper (scientific journal)

Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes

Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo, Benoit Champagne

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 113　No. 4　p. 585-591　2013/02　Research paper (scientific journal)

Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano

Chemical Physics Letters　Vol. 585　p. 201-206　2013　Research paper (scientific journal)

Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor

Kenji Kamada, Shin-ichi Fuku-en, Shu Minamide, Koji Ohta, Ryohei Kishi, Masayoshi Nakano, Hiroyuki Matsuzaki, Hiroshi Okamoto, Hiroyuki Higashikawa, Katsuya Inoue, Satoshi Kojima, Yohsuke Yamamoto

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 135　No. 1　p. 232-241　2013/01　Research paper (scientific journal)

Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems

Shabbir Muhammad, Kotaro Fukuda, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

CHEMISTRY-A EUROPEAN JOURNAL　Vol. 19　No. 5　p. 1677-1685　2013/01　Research paper (scientific journal)

Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

Akihito Konishi, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano, Kazuya Tokunaga, Kenji Kamada, Takashi Kubo

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 135　No. 4　p. 1430-1437　2013/01　Research paper (scientific journal)

Indeno[2,1-b]fluorene: A 20-pi-Electron Hydrocarbon with Very Low-Energy Light Absorption

Akihiro Shimizu, Ryohei Kishi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Ichiro Hisaki, Mikiji Miyata, Yoshito Tobe

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 52　No. 23　p. 6076-6079　2013　Research paper (scientific journal)

Challenging compounds for calculating hyperpolarizabilities: P-quinodimethane derivatives

Marc De Wergifosse, Frédéric Wautelet, Benoiît Champagne, Ryohei Kishi, Kotaro Fukuda, Hiroshi Matsui, Masayoshi Nakano

Journal of Physical Chemistry A　Vol. 117　No. 22　p. 4709-4715　2013　Research paper (scientific journal)

A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach

Shabbir Muhammad, Hongliang Xu, Zhongmin Su, Kotaro Fukuda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

DALTON TRANSACTIONS　Vol. 42　No. 42　p. 15053-15062　2013　Research paper (scientific journal)

Enhancement of the Third-Order Nonlinear Optical Properties in Open-Shell Singlet Transition-Metal Dinuclear Systems: Effects of the Group, of the Period, and of the Charge of the Metal Atom

Hitoshi Fukui, Yudai Inoue, Taishi Yamada, Soichi Ito, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 116　No. 22　p. 5501-5509　2012/06　Research paper (scientific journal)

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Hiroshi Miyasaka, Masayoshi Nakano

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY　Vol. 235　p. 29-34　2012/05　Research paper (scientific journal)

Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital - Quantum Master Equation Method

Ryohei Kishi, Hiroaki Fujii, Shingo Kishimoto, Yusuke Murata, Soichi Ito, Katsuki Okuno, Yasuteru Shigeta, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 116　No. 17　p. 4371-4380　2012/05　Research paper (scientific journal)

Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties

Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 116　No. 5　p. 1417-1424　2012/02　Research paper (scientific journal)

Full configuration interaction calculations of the second hyperpolarizabilities of the H-4 model compound: Summation-over-states analysis and interplay with diradical characters

Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Ryohei Kishi, Yasuteru Shigeta, Benoit Champagne

JOURNAL OF CHEMICAL PHYSICS　Vol. 136　No. 2　2012/01　Research paper (scientific journal)

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

Hitoshi Fukui, Yudai Inoue, Ryohei Kishi, Yasuteru Shigeta, Benoit Champagne, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 523　p. 60-64　2012/01　Research paper (scientific journal)

Theoretical Aspects on the Evaluation and Interpretation of the Third-Order Nonlinear Optical Properties of Diradical Compounds

Benoit Champagne, Edith Botek, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Hitoshi Fukui, Hideaki Takahashi, Masayoshi Nakano

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 844-847　2012　Research paper (international conference proceedings)

Broken-Symmetry MO-CI Quantum Master Equation Approach to Exciton Dynamics in Open-Shell Singlet Systems

Ryohei Kishi, Takuya Minami, Kyohei Yoneda, Masayoshi Nakano

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 875-878　2012　Research paper (international conference proceedings)

Electron Donor Solvent Effects on the (Hyper) Polarizabilities of a Solute Presenting Singlet Diradical Character

Hideaki Takahashi, Kazuki Kubota, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Masayoshi Nakano

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 899-902　2012　Research paper (international conference proceedings)

One- and Two-Photon Absorptions in Open-Shell Singlet Systems

Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 136-142　2012　Research paper (international conference proceedings)

Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems

Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Takao Tsuneda, Masayoshi Nakano

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 651-654　2012　Research paper (international conference proceedings)

Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two-Mode Circular-Polarized Laser Field

Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Masayoshi Nakano

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)　Vol. 1504　p. 691-694　2012　Research paper (international conference proceedings)

Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (Theor Chem Acc, DOI 10.1007/s00214-010-0871-y)

Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada

Theoretical Chemistry Accounts　Vol. 130　No. 4-6　p. 725-726　2011/12　Research paper (scientific journal)

(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada

THEORETICAL CHEMISTRY ACCOUNTS　Vol. 130　No. 4-6　p. 711-724　2011/12　Research paper (scientific journal)

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yudai Inoue, Tomoya Inui, Yasuteru Shigeta, Takashi Kubo, Benoit Champagne

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 115　No. 31　p. 8767-8777　2011/08　Research paper (scientific journal)

The QM/MM-ER Studies for the Origin of the Antioxidative Properties of MCI-186 in Aqueous Solutions

Hideaki Takahashi, Yuichi Iwata, Ryohei Kishi, Masayoshi Nakano

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 111　No. 7-8　p. 1748-1762　2011/06　Research paper (scientific journal)

Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor-Acceptor Substitution

Masayoshi Nakano, Takuya Minami, Kyohei Yoneda, Shabbir Muhammad, Ryohei Kishi, Yasuteru Shigeta, Takashi Kubo, Lea Rougier, Benoit Champagne, Kenji Kamada, Koji Ohta

JOURNAL OF PHYSICAL CHEMISTRY LETTERS　Vol. 2　No. 9　p. 1094-1098　2011/05　Research paper (scientific journal)

Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems

Ryohei Kishi, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 115　No. 15　p. 3565-3575　2011/04　Research paper (scientific journal)

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper) polarizabilities in p-quinodimethane models

Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 501　No. 1-3　p. 140-145　2010/12　Research paper (scientific journal)

Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

Sean Bonness, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Benoit Champagne, Edith Botek, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 493　No. 1-3　p. 195-199　2010/06　Research paper (scientific journal)

Exciton Recurrence Motion in Double-Ring Molecular Aggregates Induced by Two-Mode Circular-Polarized Laser Field

Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 114　No. 13　p. 6067-6076　2010/04　Research paper (scientific journal)

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne

CHEMICAL PHYSICS LETTERS　Vol. 489　No. 4-6　p. 212-218　2010/04　Research paper (scientific journal)

The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model

Hideaki Takahashi, Ryohei Kishi, Masayoshi Nakano

JOURNAL OF CHEMICAL THEORY AND COMPUTATION　Vol. 6　No. 3　p. 647-661　2010/03　Research paper (scientific journal)

Singlet Diradical Character from Experiment

Kenji Kamada, Koji Ohta, Akihiro Shimizu, Takashi Kubo, Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoit Champagne, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY LETTERS　Vol. 1　No. 6　p. 937-940　2010/03　Research paper (scientific journal)

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Hideaki Takahashi, Masayoshi Nakano, Edith Botek, Benoit Champagne, Takashi Kubo, Kenji Kamada, Koji Ohta, Takao Tsuneda

JOURNAL OF CHEMICAL PHYSICS　Vol. 132　No. 9　2010/03　Research paper (scientific journal)

Control of third-order nonlinear optical properties of singlet diradical square planar metal complexes involving o-semiquinonato type ligands

H. Fukui, H. Nagai, R. Kishi, T. Minami, H. Takahashi, T. Kubo, M. Nakano

SYNTHETIC METALS　Vol. 159　No. 21-22　p. 2416-2418　2009/11　Research paper (scientific journal)

Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

M. Nakano, H. Fukui, H. Nagai, T. Minami, R. Kishi, H. Takahashi

SYNTHETIC METALS　Vol. 159　No. 21-22　p. 2413-2415　2009/11　Research paper (scientific journal)

Ab initio MO-CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates

Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi

SYNTHETIC METALS　Vol. 159　No. 21-22　p. 2194-2197　2009/11　Research paper (scientific journal)

Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water

Hideaki Takahashi, Fumihiro Miki, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, Masayoshi Nakano

JOURNAL OF MATHEMATICAL CHEMISTRY　Vol. 46　No. 3　p. 781-794　2009/10　Research paper (scientific journal)

Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character

Kyohei Yoneda, Masayoshi Nakano, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 480　No. 4-6　p. 278-283　2009/10　Research paper (scientific journal)

Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration

Masayoshi Nakano, Ryohei Kishi, Takuya Minami, Kyohei Yoneda

MOLECULES　Vol. 14　No. 9　p. 3700-3718　2009/09　Research paper (scientific journal)

Electron donor solvent effects on the (hyepr)polarizabilities of a singlet diradical molecule involving a boron atom (vol 477, pg 309, 2009)

Kazuki Kubota, Hideaki Takahashi, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 479　No. 1-3　p. 171-171　2009/09

Remarkable two-photon absorption in open-shell singlet systems

Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne

JOURNAL OF CHEMICAL PHYSICS　Vol. 131　No. 11　2009/09　Research paper (scientific journal)

Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom

Kazuki Kubota, Hideaki Takahashi, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 477　No. 4-6　p. 309-314　2009/08　Research paper (scientific journal)

Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Hitoshi Fukui, Takuya Minami, Sean Bonness, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 477　No. 4-6　p. 355-359　2009/08　Research paper (scientific journal)

Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach

Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 113　No. 18　p. 5455-5462　2009/05　Research paper (scientific journal)

Theoretical study on open-shell nonlinear optical molecular systems and a development of a novel computational scheme of exciton dynamics

Nakano, M., Kishi, R., Fukui, H., Minami, T., Nagai, H., Yoneda, K., Bonness, S., Takahashi, H.

International Journal of Nanoscience　Vol. 8　No. 1-2　p. 123-129　2009/02/01　Research paper (scientific journal)

Quantum Master Equation Approach to Exciton Recurrence Motion in Ring-Shaped Aggregate Complexes Induced by Linear- and Circular-Polarized Laser Fields

Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 113　No. 8　p. 3332-3338　2009/02　Research paper (scientific journal)

Third-Order Nonlinear Optical Properties of Open-Shell Systems: Diradical Character and Spin State Dependences

Masayoshi Nakano, Hitoshi Fukui, Hiroshi Nagai, Takuya Minami, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 1　Vol. 1108　p. 43-+　2009　Research paper (international conference proceedings)

Quantum Master Equation Approach to Exciton Recurrence Motion in a Ring-Shaped Aggregate Complex Induced by Circular-Polarized Laser Field

Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Masayoshi Nakano

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2　Vol. 1148　p. 330-333　2009　Research paper (international conference proceedings)

A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility

Hideaki Takahashi, Yuichi Iwata, Ryohei Kishi, Masayoshi Nakano

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2　Vol. 1148　p. 338-341　2009　Research paper (international conference proceedings)

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

Masayoshi Nakano, Hiroshi Nagai, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 467　No. 1-3　p. 120-125　2008/12　Research paper (scientific journal)

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: A novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano, Nobuyuki Matubayasi

JOURNAL OF CHEMICAL PHYSICS　Vol. 129　No. 20　2008/11　Research paper (scientific journal)

Exciton Dynamics of Molecular Aggregate Systems Composed of Triangular Lattice Units: Structural Dependence of Exciton Migration and Recurrence

Takuya Minami, Masayoshi Nakano, Hitoshi Fukui, Hiroshi Nagai, Ryohei Kishi, Hideaki Takahashi

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 112　No. 42　p. 16675-16681　2008/10　Research paper (scientific journal)

Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands

Hitoshi Fukui, Ryohei Kishi, Takuya Minami, Hiroshi Nagai, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Masayoshi Nakano

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 112　No. 36　p. 8423-8429　2008/09　Research paper (scientific journal)

A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach

Masayoshi Nakano, Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi

CHEMICAL PHYSICS LETTERS　Vol. 460　No. 1-3　p. 370-374　2008/07　Research paper (scientific journal)

Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study

Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hideaki Takahashi, Masayoshi Nakano

JOURNAL OF CHEMICAL PHYSICS　Vol. 128　No. 24　2008/06　Research paper (scientific journal)

Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano, Nobuyuki Matubayasi

CHEMICAL PHYSICS LETTERS　Vol. 456　No. 4-6　p. 176-180　2008/05　Research paper (scientific journal)

Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 454　No. 1-3　p. 97-104　2008/03　Research paper (scientific journal)

Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones

Ryohei Kishi, Shin-ya Umezaki, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Masayoshi Nakano

CHEMICAL PHYSICS LETTERS　Vol. 454　No. 1-3　p. 91-96　2008/03　Research paper (scientific journal)

Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

Hideaki Takahashi, Hajime Ohno, Toshihiko Yamauchi, Ryohei Kishi, Shin-ichi Furukawa, Masayoshi Nakano, Nobuyuki Matubayasi

JOURNAL OF CHEMICAL PHYSICS　Vol. 128　No. 6　2008/02　Research paper (scientific journal)

Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect

Akihito Takebe, Masayoshi Nakano, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

CHEMICAL PHYSICS LETTERS　Vol. 451　No. 1-3　p. 111-115　2008/01　Research paper (scientific journal)

Spin State Dependence of Second Hyperpolarizabilities of Zethrenes

Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007　Vol. 1046　p. 15-+　2008　Research paper (international conference proceedings)

Computation of the Reduction Free Energy of Coenzyme in Water: A Novel Approach within the Framework of the QM/MM-ER Method

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Shin-ichi Furukawa, Masayoshi Nakano

SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007　Vol. 1046　p. 56-59　2008　Research paper (international conference proceedings)

Molecular orientation effects on two-photon absorption spectra of dimer systems

Suguru Ohta, Masayoshi Nakano, Masahito Nate, Ryohei Kishi, Hideaki Takahashi

CHEMICAL PHYSICS LETTERS　Vol. 448　No. 1-3　p. 99-105　2007/11　Research paper (scientific journal)

Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems

Ryohei Kishi, Masayoshi Nakano, Suguru Ohta, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

JOURNAL OF CHEMICAL THEORY AND COMPUTATION　Vol. 3　No. 5　p. 1699-1707　2007/09　Research paper (scientific journal)

Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: Effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings

Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Suguru Ohta, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 111　No. 37　p. 9102-9110　2007/09　Research paper (scientific journal)

Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: A new paradigm for nonlinear optics

Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne

PHYSICAL REVIEW LETTERS　Vol. 99　No. 3　2007/07　Research paper (scientific journal)

First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems

Masayoshi Nakano, Suguru Ohta, Kazuya Tokushima, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Hideaki Takahashi

CHEMICAL PHYSICS LETTERS　Vol. 443　No. 1-3　p. 95-101　2007/07　Research paper (scientific journal)

Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: Diradical character and spin multiplicity dependences

Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoit Champagne, Edith Botek, Akihito Takebe, Shin-ya Umezaki, Masahito Nate, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 111　No. 18　p. 3633-3641　2007/05　Research paper (scientific journal)

Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: Free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water

Hideaki Takahashi, Kohsuke Tanabe, Masataka Aketa, Ryohei Kishi, Shin-ichi Furukawa, Masayoshi Nakano

JOURNAL OF CHEMICAL PHYSICS　Vol. 126　No. 8　2007/02　Research paper (scientific journal)

Strong two-photon absorption of singlet diradical hydrocarbons

Kenji Kamada, Koji Ohta, Takashi Kubo, Akihiro Shimizu, Yasushi Morita, Kazuhiro Nakasuji, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, Hideaki Takahashi, Masayoshi Nakano

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION　Vol. 46　No. 19　p. 3544-3546　2007　Research paper (scientific journal)

Second hyperpolarizabilities (gamma) of 1,3-dipole systems: Diradical character dependence of gamma

Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B　Vol. 2　p. 102-+　2007　Research paper (international conference proceedings)

Exciton recurrence motion in aggregate systems in the presence of quantized optical fields

Masayoshi Nakano, Suguru Ohta, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Shin-Ichi Furukawa, Hiroya Nitta, Kizashi Yamaguchi

JOURNAL OF CHEMICAL PHYSICS　Vol. 125　No. 23　2006/12　Research paper (scientific journal)

Second hyperpolarizabilities (gamma) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of gamma

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Suguru Ohta, Masahito Nate, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji

CHEMICAL PHYSICS LETTERS　Vol. 432　No. 4-6　p. 473-479　2006/12　Research paper (scientific journal)

Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification

Masayoshi Nakano, Nozomi Nakagawa, Suguru Ohta, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 429　No. 1-3　p. 174-179　2006/09　Research paper (scientific journal)

Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Takashi Kubo, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek

JOURNAL OF CHEMICAL PHYSICS　Vol. 125　No. 7　2006/08　Research paper (scientific journal)

Monte Carlo wavefunction approach to the dissipative quantum-phase dynamics of two-component Bose-Einstein condensates

M Nakano, S Ohta, R Kishi, H Takahashi, S Furukawa

EUROPEAN PHYSICAL JOURNAL D　Vol. 38　No. 3　p. 523-532　2006/06　Research paper (scientific journal)

Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods

S Yamada, M Nakano, R Kishi, S Ohta, H Takahashi, S Furukawa, T Nitta, K Yamaguchi

SYNTHETIC METALS　Vol. 156　No. 5-6　p. 375-378　2006/03　Research paper (scientific journal)

Second hyperpolarizability of phenalenyl radical system involving acetylene pi-conjugated bridge

S Ohta, M Nakano, T Kubo, K Kamada, K Ohta, R Kishi, N Nakagawa, B Champagne, E Botek, SY Umezaki, A Takebe, H Takahashi, SI Furukawa, Y Morita, K Nakasuji, K Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 420　No. 4-6　p. 432-437　2006/03　Research paper (scientific journal)

Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: Diradical character, charged state, and spin state dependences

M Nakano, R Kishi, N Nakagawa, S Ohta, H Takahashi, SI Furukawa, K Kamada, K Ohta, B Champagne, E Botek, S Yamada, K Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 110　No. 12　p. 4238-4243　2006/03　Research paper (scientific journal)

Monte Carlo wavefunction approach to the exciton dynamics of molecular aggregates with exciton-phonon coupling

S Ohta, M Nakano, R Kishi, H Takahashi, S Furukawa

CHEMICAL PHYSICS LETTERS　Vol. 419　No. 1-3　p. 70-74　2006/02　Research paper (scientific journal)

A novel quantum chemical approach to the free energy calculation for the one-electron reduction of coenzyme in solution and biological system

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, Masayoshi Nakano

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B　Vol. 7A-B　p. 1533-1535　2006　Research paper (international conference proceedings)

Intermolecular interaction effects on second hyperpolarizabilities of clusters including charged species

Nakano, M., Kishi, R., Nakagawa, N., Ohta, S., Takahashi, H., Furukawa, S.-I.

Journal of Computational Methods in Sciences and Engineering　Vol. 6　No. 1-4　p. 211-222　2006/01/01　Research paper (scientific journal)

Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units

M Nakano, T Kubo, K Kamada, K Ohta, R Kishi, S Ohta, N Nakagawa, H Takahashi, S Furukawa, Y Morita, K Nakasuji, K Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 418　No. 1-3　p. 142-147　2006/01　Research paper (scientific journal)

Theoretical study on nonlinear optical (NLO) properties of modified DNA bases

Yamada, S., Nakano, M., Kishib, R., Nitta, T., Yamaguchi, K.

Nonlinear Optics Quantum Optics　Vol. 34　No. 1-4 SPEC. ISS.　p. 115-119　2005/12/19　Research paper (scientific journal)

A novel control scheme of second hyperpolarizabilities for azulene derivatives

Nakagawa, N., Kishi, R., Nakano, M., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Yamaguchi, K.

Nonlinear Optics Quantum Optics　Vol. 34　No. 1-4 SPEC. ISS.　p. 37-40　2005/12/19　Research paper (scientific journal)

Spin state dependence of second hyperpolarizabilities of diradical molecules

Kishi, R., Nakano, M., Nakagawa, N., Nitta, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamaguchi, K.

Nonlinear Optics Quantum Optics　Vol. 34　No. 1-4 SPEC. ISS.　p. 33-36　2005/12/19　Research paper (scientific journal)

Theoretical study on second hyperpolarizabilities of diradical systems

Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamaguchi, K.

Nonlinear Optics Quantum Optics　Vol. 34　No. 1-4 SPEC. ISS.　p. 29-32　2005/12/19　Research paper (scientific journal)

Quantum-phase dynamics of two-component Bose-Einstein condensates: Collapse-revival of macroscopic superposition states

M Nakano, R Kishi, S Ohta, H Takahashi, S Furukawa, K Yamaguchi

PHYSICA B-CONDENSED MATTER　Vol. 370　No. 1-4　p. 110-120　2005/12　Research paper (scientific journal)

Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with pi-conjugated bridge

R Kishi, M Nakano, S Yamada, K Kamada, K Ohta, T Nitta, K Yamaguchi

SYNTHETIC METALS　Vol. 154　No. 1-3　p. 181-184　2005/09　Research paper (scientific journal)

A proposal of spin- and charge-modulated open-shell nonlinear optical systems

M Nakano, B Champagne, E Botek, R Kishi, T Nitta, K Yamaguchi

SYNTHETIC METALS　Vol. 154　No. 1-3　p. 309-312　2005/09　Research paper (scientific journal)

Polarizability and second hyperpolarizability of open-shell pi-conjugated compounds from spin projection method calculations

B Champagne, E Botek, O Quinet, M Nakano, R Kishi, T Nitta, K Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 407　No. 4-6　p. 372-378　2005/05　Research paper (scientific journal)

Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of pi-conjugated oligomers by intermolecular interaction

M Nakano, R Kishi, T Nitta, B Champagne, E Botek, K Yamaguchi

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　Vol. 102　No. 5　p. 702-710　2005/04　Research paper (scientific journal)

Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems

M Nakano, R Kishi, N Nakagawa, T Nitta, K Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 109　No. 16　p. 7631-7636　2005/04　Research paper (scientific journal)

Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: core monomer effects and possibility of energy transport control

M Nakano, R Kishi, M Takahata, T Nitta, K Yamaguchi

JOURNAL OF LUMINESCENCE　Vol. 111　No. 4　p. 359-366　2005/03　Research paper (scientific journal)

Second hyperpolarizability (gamma) of singlet diradical system: Dependence of gamma on the diradical character

M Nakano, R Kishi, T Nitta, T Kubo, K Nakasuji, K Kamada, K Ohta, B Champagne, E Botek, K Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 109　No. 5　p. 885-891　2005/02　Research paper (scientific journal)

Quantum chemical calculations of third-order nonlinear optical properties for organic open-shell systems: Nitronyl nitroxide radicals and several pi-conjugated systems having unique structures.

S. Yamada, M. Nakano, R. Kishi, S. Ohta, S. Furukawa, H. Takahashi, K. Yamaguchi

Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B　Vol. 4A-4B　p. 1158-1161　2005　Research paper (international conference proceedings)

Free energy calculation for the reaction that proceeds via singlet biradical transition state: Dehydration reaction of alcohol in hot water

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-Ichi Furukawa, Masayoshi Nakano

Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B　Vol. 4A-4B　p. 1167-1171　2005　Research paper (international conference proceedings)

Theoretical study on open-shell nonlinear optical systems

M Nakano, R Kishi, N Nakagawa, T Nitta, T Kubo, K Nakasuji, K Kamada, K Ohta, B Champagne, E Botek, S Yamada, K Yamaguchi

Organic and Nanocomposite Optical Materials　Vol. 846　p. 13-24　2005　Research paper (international conference proceedings)

Ab initio study on nonlinear optical properties for small dendritic molecules

S Yamada, M Nakano, M Takahata, R Kishi, T Nitta, K Yamaguchi

JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS　Vol. 13　No. 3-4　p. 417-422　2004/12　Research paper (scientific journal)

Theoretical study on the second hyperpolarizability (gamma) of a homogeneous molecule in the bond dissociation process: Enhancement of gamma in the intermediate correlation regime

M Nakano, S Yamada, R Kishi, M Takahata, T Nitta, K Yamaguchi

JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS　Vol. 13　No. 3-4　p. 411-416　2004/12　Research paper (scientific journal)

Second-order Monte Carlo wave-function approach to the relaxation effects on ringing revivals in a molecular system interacting with a strongly squeezed coherent field

M Nakano, R Kishi, T Nitta, K Yamaguchi

PHYSICAL REVIEW A　Vol. 70　No. 3　2004/09　Research paper (scientific journal)

Structure-property relation in two-photon absorption for symmetric molecules involving diacetylene pi-conjugated bridge

R Kishi, M Nakano, S Yamada, K Kamada, K Ohta, T Nitta, K Yamaguchi

CHEMICAL PHYSICS LETTERS　Vol. 393　No. 4-6　p. 437-441　2004/08　Research paper (scientific journal)

Theoretical study on static second hyperpolarizabilities for several pi-conjugated systems including nitrogen atoms: Effects of charged defects and extension of pi-conjugation

S Yamada, M Nakano, M Takahata, R Kishi, T Nitta, K Yamaguchi

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 108　No. 18　p. 4151-4155　2004/05　Research paper (scientific journal)

Exciton migration dynamics in a dendritic molecule: Quantum master equation approach using ab initio molecular orbital configuration interaction method

M Nakano, M Takahata, S Yamada, K Yamaguchi, R Kishi, T Nitta

JOURNAL OF CHEMICAL PHYSICS　Vol. 120　No. 5　p. 2359-2367　2004/02　Research paper (scientific journal)

Monte Carlo wave-function approach to the quantum-phase dynamics of a dissipative molecular system interacting with a single-mode amplitude-squeezed field

M Nakano, R Kishi, T Nitta, K Yamaguchi

JOURNAL OF CHEMICAL PHYSICS　Vol. 119　No. 23　p. 12106-12118　2003/12　Research paper (scientific journal)