量子化学工学グループ（中野研究室）

最近出版された著書・解説・総説

Masayoshi Nakano
Excitation Energies and Properties of Open-Shell Singlet Molecules
Springer, 2014. ISBN: 978-3-319-08119-9

[LINK to Springer HP]

北河康隆, 山口兆
CSJカレントレビュー16, スピン化学が拓く分子磁性の新展開設計から機能化まで, PartⅠ 基礎概念と研究現場第二章 Basic concept-3 『分子磁性の量子化学理論』
日本化学会編, 化学同人, 2014. ISBN: 978-4-759-81376-0

[Link to 化学同人]

原著論文　　著書、解説ほか　　発表リスト

原著論文

2018

Y. Minamida, R. Kishi, K. Fukuda, H. Matsui, S. Takamuku, M. Yamane, T. Tonami, M. Nakano*
Tunability of Open-Shell Character, Charge Asymmetricity and Third-Order Nonlinear Optical Properties of Covalently-Linked (Hetero)Phenalenyl Dimers
Chem. Eur. J., 2018, 24, 1913-1921, DOI: 10.1002/chem.201704679
http://onlinelibrary.wiley.com/doi/10.1002/chem.201704679/abstract
H. Zhanga, R. Nakanishi, K. Katoh, B.K. Breedlove, Y. Kitagawa and M. Yamashita
Low coordinated mononuclear erbium(III) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors
Dalton Trans.(Communication), 2018, 47, 302-305, DOI: 10.1039/C7DT04053A
N. Akasaka, K. Fujieda, E. Garoni, K. Kamada, H. Matsui, M. Nakano, T. Iwamoto*
Synthesis and Functionalization of a 1,4-Bis(trimethylsilyl)tetrasila-1,3-diene through the Selective Cleavage of Si(sp²)–Si(sp³) Bonds under Mild Reaction Conditions
Organometalics, 2018, 37, 172-175, DOI: 10.1021/acs.organomet.7b00864
http://pubs.acs.org/doi/10.1021/acs.organomet.7b00864
H. Matsui, M. Yamane, T. Tonami, M. Nakano*, M. de Wergifosse, T. Seidler, B. Champagne
Theoretical study on third-order nonlinear optical property of one-dimensional cyclic thiazyl radical aggregates: intermolecular distance, open-shell nature, and spin state dependences
J. Phys. Chem. C, 2018, 122, 6779-6785, DOI: 10.1021/acs.jpcc.7b11319
http://pubs.acs.org/doi/10.1021/acs.jpcc.7b11319
Takuya Yoshida, Kohtaro Takahashi, Yuki Ide, Ryohei Kishi, Jun-ya Fujiyoshi, Sangsu Lee, Yuya Hiraoka, Dongho Kim, Masayoshi Nakano*, Takahisa Ikeue, Hiroko Yamada, Hiroshi Shinokubo*
Benzonorcorrole Ni(II) Complexes: Enhancement of Paratropic Ring Current and Singlet Diradical Character by Benzo-Fusion
Angew. Chem. Int. Ed., 2018, 57, 2209-2213, DOI: 10.1002/anie.201712961
http://onlinelibrary.wiley.com/doi/10.1002/anie.201712961/abstract
S. Ito, T. Nagami, M. Nakano*
Molecular design for efficient singlet fission
J. Photochem. Photobiol. C: Photochem. Rev., 2018, 34, 85-120,
DOI: 10.1016/j.jphotochemrev.2018.01.002
https://doi.org/10.1016/j.jphotochemrev.2018.01.002
Hiroshi Matsui, Masaki Yamane, Takayoshi Tonami, Takanori Nagami, Kenichiro Watanabe, Ryohei Kishi, Yasutaka Kitagawa, and Masayoshi Nakano*
Theoretical study on gigantic effect of external static electric field application on nonlinear optical properties of 1,2,3,5-dithiadiazolyl π-radical dimer
Mater. Chem. Front., 2018, 2, 785-790, DOI: 10.1039/C7QM00549K
http://pubs.rsc.org/en/content/articlelanding/2017/qm/c7qm00549k#!divAbstract
T. Morita, M. Damjanović, K. Katoh, Y. Kitagawa, N. Yasuda, Y. Lan, W. Wernsdorfer, B.K. Breedlove, M. Enders, M. Yamashita
Comparison of the magnetic anisotropy and spin relaxation phenomenon of dinuclear terbium(III) phthalocyaninato single-molecule magnets using the geometric spin arrangement
J. Am. Chem. Soc., 140, 2995-3007, DOI: 10.1021/jacs.7b12667
https://pubs.acs.org/doi/10.1021/jacs.7b12667
Yoshiki Natori, Yasutaka Kitagawa, Shogo Aoki, Rena Teramoto, Hayato Tada, Iori Era, Masayoshi Nakano
Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes
Molecules, 2018, 23, 577-1-10, doi:10.3390/molecules23030577
http://www.mdpi.com/1420-3049/23/3/577
H. Matsui, S. Ito, M. Nakano*
Open-Shell Character Dependences of Second Hyperpolarizability in Two-Dimensional Tetraradicaloids
J. Phys. Chem. A, 122, 3680-3687, DOI: 10.1021/acs.jpca.7b12456
https://pubs.acs.org/doi/10.1021/acs.jpca.7b12456
Shota Takamuku, Masayoshi Nakano*
Diradical Character and Second Hyperpolarizability of Alkali Earth Metal Inverse Sandwich Complexes Involving Cyclopentadienyl and Cyclooctatetraene Ligands
Eur. J. Inorg. Chem., 2018, 2018, 2894-2899, https://doi.org/10.1002/ejic.201800267
Keiichi Katoh, Satoshi Yamashita, Nobuhiro Yasuda, Yasutaka Kitagawa, Brian K Breedlove, Yasuhiro Nakazawa, Masahiro Yamashita
Control of the Spin Dynamics of Single-Molecule Magnets using a Quasi One-Dimensional Arrangement
Angew. Chem. Int. Ed., 2018, 57, 9262-9267, DOI :https://doi.org/10.1002/anie.201803161
Shabbir Muhammad,* Masayoshi Nakano,* Abdullah G. Al-Sehemi, Ahmad Irfan, Aijaz Rasool Chaudhry, Takayoshi Tonami, Soichi Ito, Ryohei Kishi and Yasutaka Kitagawa
Exploring the Novel Donor-Nanotube Archetype as Efficient Third-Order Nonlinear Optical Material: Asymmetric Open-Shell Carbon Nanotubes
Nanoscale, 2018, 10, 16499-16507, DOI: 10.1039/C8NR03009J
http://pubs.rsc.org/en/Content/ArticleLanding/2018/NR/C8NR03009J#!divAbstract
Akira Hinokimoto, Mizuki Tashiro, Yasutaka Kitagawa, Daisuke Tanaka*
Regioselective Functionalization of 2,3,6,7,10,11-Hexacyano-1,4,5,8,9,12-hexaazatriphenylene with Primary Amines
Chem. Lett., 2018, 47, 1006-1009, DOI: https://doi.org/10.1246/cl.180360
T. Nagami, J. Fujiyoshi, T. Tonami, K. Watanabe, K. Okada, R. Kishi, M. Nakano*, B. Champagne*, V. Liégeois*
Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on Magnetically Induced Current
Chem. Eur. J., 2018, 24, 13457-13466
https://doi.org/10.1002/chem.201802696
https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802696
J-y. Fujiyoshi T. Tonami M. Yamane K. Okada R. Kishi S. Muhammad A. G. Al-Sehemi R. Nozawa H. Shinokubo M. Nakano*
Theoretical Study on Open‐Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π‐Stacked Dimers Composed of Weak Open‐Shell Antiaromatic Porphyrins
ChemPhysChem, 2018, 19, 2863-2871, https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800745
M. Yamane, R. Kishi, T. Tonami, K. Okada, T. Nagami, Y. Kitagawa, M. Nakano*
Open-Shell Characters, Aromaticities and Third-Order Nonlinear Optical Properties of Carbon Nanobelts Composed of Five- and Six-Membered Rings
Asian Journal of Organic Chemistry, 2018, 7, 2320-2329, https://doi.org/10.1002/ajoc.201800390
Justin J. Dressler, Mitsuru Teraoka, Guzmán L. Espejo, Ryohei Kishi, Shota Takamuku, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano*, Juan Casado* and Michael M. Haley*
Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets
Nature Chemistry, 2018, 10, 1134-1140 https://www.nature.com/articles/s41557-018-0133-5
M. Nakano,* T. Nagami, T. Tonami, K. Okada, S. Ito, R. Kishi, Y. Kitagawa, T. Kubo
Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects
J. Comput. Chem., 2019, 40, 89-104, DOI:10.1002/jcc.25539
*K. Katoh, T. Morita, N. Yasuda, W. Wernsdorfer, Y. Kitagawa, B.K. Breedlove, *M. Yamashita
Tetranuclear Dysprosium(III) Quintuple‐Decker Single‐Molecule Magnet Prepared Using a π-Extended Phthalocyaninato Ligand with Two Coordination Sites
Chem. Euro. J., in press 2018. (Hot paper)DOI : https://doi.org/10.1002/chem.201804100
Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Kazunobu Igawa, Katsuhiko Tomooka, Hiroshi Fujii, Kentaro Tanaka
Site-Selective Supramolecular Complexation Activates Catalytic Ethane-Oxidation of mu-Nitrido-Bridged Iron Porphyrinoid Dimer
Chem. Eur. J., in press. 2018., DOI: https://doi.org/10.1002/chem.201805580
Akihito Konishi*, Yui Okada, Ryohei Kishi, Masayoshi Nakano* and Makoto Yasuda*
Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[a,f]pentalene: Syntheses and Properties of Benzo[a]naphtho[2,1-f]pentalene and Dinaphtho[2,1-a,f]pentalene
J. Am. Chem.Soc., in press. 2018., DOI: 10.1021/jacs.8b11530
D. Rottschäfer, J. Busch, B. Neumann, H. Georg Stammler, M. van Gastel, R. Kishi, M. Nakano, R. S. Ghadwal
Diradical Character Enhancement by Spacing: N-Heterocyclic Carbene Analogues of Müller's Hydrocarbon
Chem. Eur. J., 2018, 24, 16537-16542, DOI:10.1002/chem.201804524.
https://doi.org/10.1002/chem.201804524

2017

Masayoshi Nakano
Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission
The Chemical Record, 17, 27-62 (2017), DOI: 10.1002/tcr.201600094
Kotaro Fukuda, Yuta Suzuki, Hiroshi Matsui, Takanori Nagami, Yasutaka Kitagawa, Benoît Champagne, Kenji Kamada, Yohsuke Yamamoto, Masayoshi Nakano*
Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin’s Hydrocarbon Derivatives
Chem Phys Chem, 18, 142-148(2017), DOI: 10.1002/cphc.201601226
Zi‐Shuo Yao, Shu‐Qi Wu, Yasutaka Kitagawa, Sheng‐Qun Su, You‐Gui Huang, Guo‐Ling Li, Zhong‐Hai Ni, Hiroyuki Nojiri, Yoshihito Shiota, Kazunari Yoshizawa, Soonchul Kang, Shinji Kanegawa, Osamu Sato
Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt (II) Complex
Angew. Chem.Int. Ed., 56, 717-721(2017), DOI: 10.1002/anie.201606165
S. Ito, T. Nagami, M. Nakano*
Singlet Fission in Pancake-Bonded Systems
Phys. Chem. Chem. Phys., 2017, 19, 5737-5745, DOI: 10.1039/C6CP07641F
M. Nakano*, K. Fukuda, S. Ito, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne
Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems
J. Phys. Chem. A 2017, 121, 861-873, DOI: 10.1021/acs.jpca.6b11647.
H. Miyoshi, M. Miki, S. Hirano, A. Shimizu, R. Kishi, K. Fukuda, D. Shiomi, K. Sato, T. Takui, I. Hisaki, M. Nakano*, Y. Tobe*
Fluoreno[2,3-b]fluorene vs. Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in meta-Quinodimethane Type Singlet Diradicaloids
J. Org. Chem. 2017, 82, 1380-1388, DOI: 10.1021/acs.joc.6b02500
T. Tsukamoto, R. Aoki, R. Sakamoto, R. Toyoda, M. Shimada, Y. Hattori, M. Asaoka, Y. Kitagawa, E. Nishibori, M. Nakano, H. Nishihara
A simple zinc(II) complex that features multi-functional luminochromism induced by reversible ligand dissociation
Chem.Commun. 2017, 53, 3657-3660, DOI: 10.1039/C6CC10190A
Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Masayoshi Nakano
Origin of solvent-independent optical property of unsubstituted BODIPY revisited
Chem. Lett., 46, 536-538 (2017), DOI: http://dx.doi.org/10.1246/cl.170024
Mizuki Asaoka, Yasutaka Kitagawa, Rena Teramoto, Koji Miyagi, Yoshiki Natori, Ryota Sakamoto, Hiroshi Nishihara, Masayoshi Nakano
Theoretical study on S1 and T1 states of homoleptic bis(dipyrrinato)zinc(II) model complex
Polyhedron, 134, 113-116(2017), DOI :http://dx.doi.org/10.1016/j.poly.2017.01.058
Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex
Polyhedron, 136, 125-131(2017), DOI :http://dx.doi.org/10.1016/j.poly.2017.02.020
K. Fukuda, N. Matsushita, Y. Minamida, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, M. Nakano*
Impact of diradical/ionic character on third-order nonlinear optical property in asymmetric phenalenyl dimers
ChemistrySelect, 2017, 2, 2084 – 2087. DOI: 10.1002/slct.201700092
Nozomi Mihara, Yasuyuki Yamada, Hikaru Takaya, Yasutaka Kitagawa, Shin Aoyama, Kazunobu Igawa, Katsuhiko Tomooka, Kentaro Tanaka
Oxygen Reduction to Water by Cofacial Dimer of Fe(III)porphyrin and Fe(III)phthalocyanine Linked via Highly Flexible Four-fold Rotaxane
Chem. Euro. J., 2017, 23, 7508–7514, DOI: 10.1002/chem.201700082
K. Fukuda, J. Fujiyoshi, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne, M. Nakano*
Theoretical Study on Quasi-One-Dimensional Open-Shell Singlet Ladder Oligomers: Multi-Radical Nature, Aromaticity and Second Hyperpolarizability
Org. Chem. Front., 2017, 4, 779-789, DOI: 10.1039/C7QO00108H
http://pubs.rsc.org/en/content/articlelanding/2017/qo/c7qo00108h#!divAbstract
T. Saito, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
Assessment of Semi-empirical Molecular Orbital Calculations for Describing Magnetic Interactions
Polyhedron, 136, 52-57(2017), http://dx.doi.org/10.1016/j.poly.2017.02.029
K. Miyagi, Y. Kitagawa, M. Asaoka, R. Teramoto, Y. Natori, T. Saito, M. Nakano
Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex
Polyhedron, 136, 132-135(2017), http://dx.doi.org/10.1016/j.poly.2017.03.017
Y. Tobe*, K. Tahara, H. Kozuma, V. Venkatesh, E. Ryomura, M. Nakano, R. Kishi, K. Nakamachi, H. Takahashi, H. Miyoshi
Generation of Aromatic (Dehydro)benzoannulene Dications Stabilized by Platinum Catecholate Complexes
ChemPlusChem, 2017, 82, 1052-1056, DOI: 10.1002/cplu.201700018
http://onlinelibrary.wiley.com/doi/10.1002/cplu.201700018/full
S. Takamuku, M. Nakano, M. Kertesz*
Intramolecular Pancake-bonding in Helical Structures
Chem.-Eur. J., 2017, 23, 7474-7482, DOI: 10.1002/chem.201700999
http://onlinelibrary.wiley.com/doi/10.1002/chem.201700999/abstract
M. Nakano*
Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint
Top. Curr. Chem. (Z) (2017) 375, 47.doi:10.1007/s41061-017-0134-7 (Invited paper) https://link.springer.com/article/10.1007/s41061-017-0134-7
Amalia Rapakousiou, Ryo Shiotsuki, Ryota Sakamoto, Ryota Matsuoka, Ukyo Nakajima, Tigmansu Pal, Rintaro Shimada, Md. Amran Hossain, Hiroyasu Masunaga, Satoshi Horike, Yasutaka Kitagawa, Sono Sasaki, Kenichi Kato, Takeaki Ozawa, Didier Astruc, Hiroshi Nishihara
Liquid/liquid Interfacial Synthesis of 'Click' Nanosheet
Chem. Euro J., 2017, 23, 8443-8449,
http://dx.doi.org/10.1002/chem.201700201
Y. Minamida, H. Matsui, K. Fukuda, T. Nagami, J.-y. Fujiyoshi, K. Yoneda, S. Takamuku, R. Kishi, Y. Kitagawa, M. Nakano*
Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals
J. Phys. Chem. A, 2017, 121, 4171-4179, DOI: 10.1021/acs.jpca.7b03014
http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b03014
R. Kishi*, T. Katsurayama, S. Ochi, A. Makino, N. Matsushita, M. Saito, T. Nagami, J.-y. Fujiyoshi, M. Nakano*
Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups
ChemistryOpen, 2017, 6, 506-513, DOI: 10.1002/open.201700083
http://onlinelibrary.wiley.com/doi/10.1002/open.201700083/full
T. Mitsudome, K. Miyagawa, Z. Maeno, T. Mizugaki, K. Jitsukawa, J. Yamasaki, Y. Kitagawa, K. Kaneda
Mild Hydrogenation of Amides to Amines over Platinum-Vanadium Bimetallic Catalyst
Angew. Chem. Int. J., 2017, 56, 9381-9385, DOI: 10.1002/ange.201704199
S. Ito, T. Nagami, M. Nakano*
Rational design of doubly-bridged chromophores for singlet fission and triplet–triplet annihilation
RSC Advances, 2017, 7, 34830–34845, DOI:10.1039/c7ra06032g
http://pubs.rsc.org/en/content/articlelanding/2017/ra/c7ra06032g#!divAbstract
T. Tsukamoto, R. Aoki, R. Sakamoto, R. Toyoda, M. Shimada, Y. Hattori, Y. Kitagawa, E. Nishibori, M. Nakano, H. Nishihara
Mechano‐, thermo‐, solvato‐, and vapochromism in bis(acetato‐κ1O)[4'‐(4‐(diphenylamino)phenyl)‐](2,2':6',2''‐terpyridine‐ κ3N,N',N'')zinc(II) and its polymer
Chem. Commun., 53, 9805-9808(2017), DOI: 10.1039/C7CC05022D
http://pubs.rsc.org/en/Content/ArticleLanding/2017/CC/C7CC05022D
Takanori Nagami, Soichi Ito, Takashi Kubo, Masayoshi Nakano*
Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers
ACS Omega, 2017, 2, 5095–5103, DOI: 10.1021/acsomega.7b00655
http://doi.org/10.1021/acsomega.7b00655
Shogo Morisako, Rong Shang, Yohsuke Yamamoto*, Hiroshi Matsui, Masayoshi Nakano
Triaminotriborane(3): A Homocatenated Boron Chain Connected by B-B Multiple Bonds
Angew. Chem. Int. Ed., 2017, 56, 15234-15240, DOI: 10.1002/anie.201708215
http://onlinelibrary.wiley.com/doi/10.1002/anie.201708215/full
(Selected as a Frontispiece) DOI: 10.1002/anie.201784861
Justin Dressler, Zheng Zhou, Jonathan Marshall, Ryohei Kishi, Shota Takamuku, Zheng Wei, Sarah Spisak, Masayoshi Nakano*, Marina Petrukhina*, Michael Mark Haley*
Synthesis of 7,12-Dimesitylindeno[1,2-a]fluorene, the Sole Unknown Indenofluorene Regioisomer, and Crystallographic Characterization via Its Dianion
Angew. Chem. Int. Ed., 2017, 56, 15363-15367, DOI: 10.1002/anie.201709282
http://onlinelibrary.wiley.com/doi/10.1002/anie.201709282/full
R. Aoki, R. Toyoda, J.F. Kögel, R. Sakamoto, J. Kumar, Y. Kitagawa, K. Harano, T. Kawai, H. Nishihara
Bis (dipyrrinato) zinc (II) Complex Chiroptical Wires: Exfoliation into Single Strands and Intensification of Circularly Polarized Luminescence
J. Am. Chem. Soc. (Communication), 2017, 139, 16024-16027
DOI: 10.1021/jacs.7b07077

2016

Marc de Wergifosse, Benoit Champagne, Soichi Ito, Kotaro Fukuda, Masayoshi Nakano
Challenging Compounds for Calculating Molecular Second Hyperpolarizabilities: the Triplet State of the Trimethylenemethane Diradical and Two Derivatives
Phys. Chem. Chem. Phys., 2016, 18, 6420-6429, 25 Nov 2015, DOI: 10.1039/C5CP06547J. [Link to RSC HP]
Ryohei Kishi, Shoki Ochi, Shioh Izumi, Akihiro Makino, Takanori Nagami, Jun-ya Fujiyoshi, Naoyuki Matsushita, Michika Saito, Masayoshi Nakano
Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings
Chem. Euro. J., 22, 1493-1500 (2016), 2015, December 16, 2015, DOI: 10.1002/chem.201503705 [Link to Wiley HP]
Julius F Kögel, Shinpei Kusaka, Ryota Sakamoto, Toshiki Iwashima, Mizuho Tsuchiya, Ryojun Toyoda, Ryota Matsuoka, Takamasa Tsukamoto, Junpei Yuasa, Yasutaka Kitagawa, Tsuyoshi Kawai, Hiroshi Nishihara
Heteroleptic [Bis (oxazoline)](dipyrrinato) zinc (II) Complexes: Bright and Circularly Polarized Luminescence from an Originally Achiral Dipyrrinato Ligand
Angew. Chem. Int. Ed., 55, 1377-1381 (2016), 2015, December 10, 2015, DOI:10.1002/anie.201509411 [Link to Wiley HP]
Masayoshi Nakano*, Kotaro Fukuda, and Benoît Champagne
Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction
J. Phys. Chem. C., 120, 1193-1207 (2016), Publication Date (Web): December 14, 2015. DOI:10.1021/acs.jpcc.5b10503 [Link to Wiley HP]
Yasuyuki Imada, Hideyuki Nakano, Ko Furukawa, Ryohei Kishi, Masayoshi Nakano, Hitoshi Maruyama, Masaaki Nakamoto, Akira Sekiguchi, Masahiro Ogawa, Toshiaki Ohta, and Yohsuke Yamamoto
Isolation of hypervalent group-16 radicals and their application in organic-radical batteries
J. Am. Chem. Soc., 138, 479-482 (2016), DOI: 10.1021/jacs.5b10774.
Jianhuai Ye, Sayaka Hatano, Manabu Abe,* Ryohei Kishi,* Yusuke Murata, Masayoshi Nakano,* Waldemar Adam,
A puckered singlet cyclopentane-1,3-diyl:Detection of the third isomer in homolysis,
Chem.-Eur. J., (Highlight), 22, 2186 (2016). DOI: 10.1002/chem.201503975 Jan 11, 2016 .[Link to Wiley site]
Hiroshi Matsui, Kotaro Fukuda, Soichi Ito, Takanori Nagami, and Masayoshi Nakano*,
Open-Shell Singlet Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of Si Chains: Polysilane and Poly(disilene-1,2-diyl), J. Phys. Chem. A, 120, 948-955 (2016), DOI: 10.1021/acs.jpca.5b11895 [Link to ACS site]
Masayoshi Nakano* and Benoît Champagne,
Nonlinear optical properties in open-shell molecular systems,
WIREs Comput Mol Sci 6, 198–210 (2016). (Overview/Front Cover), [Link to Wiley site]
Ryota Sakamoto, Toshiki Iwashima, Julius F. Kögel, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, and Hiroshi Nishihara
Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo Stokes Shift
J. Am. Chem. Soc., 2016, 138, 5666-5677, DOI: 10.1021/jacs.6b02128 (Web): April 4, 2016 (Selected as JACS Spotlights) [Link to ACS site]
Gabriel E. Rudebusch, José L. Zafra, Kjell Jorner, Kotaro Fukuda, Jonathan L. Marshall, Iratxe Arrechea-Marcos, Guzmán L. Espejo, Rocío Ponce Ortiz, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano*, Henrik Ottosson*, Juan Casado* and Michael M. Haley*
Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals
Nat. Chem., 8, 753–759 (2016). DOI:10.1038/nchem.2518, May 23 published online. [Link to Nat. Chem. site]
Kotaro Fukuda, Jun-ya Fujiyoshi, Yuka Minamida, Takanori Nagami, Hiroshi Matsui, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Masayoshi Nakano^*, Benoît Champagne,
Theoretical Investigation of Curved π-Conjugated Fullerene Flakes: Open-Shell Character, Aromaticity, and Third-Order Nonlinear Optical Property
J. Phys. Org. Chem., 30, e3581, DOI: 10.1002/poc.3581, [Link to Wiley site]
Soichi Ito, Takanori Nagami, Masayoshi Nakano*,
Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-linked Systems
J. Phys. Chem. A, 120, 6236-6241, DOI: 10.1021/acs.jpca.6b07153.
Shota Takamuku, Yasutaka Kitagawa, Takanori Nagami, Jun-ya Fujiyoshi, Benoît Champagne, and Masayoshi Nakano*
Origin of the Enhancement of the Second Hyperpolarizabilities of Metal–Carbon Bonds
J.Phys.Chem.A, 120, 6838-6845 (2016), DOI: 10.1021/acs.jpca.6b05711
Gabriel E. Rudebusch, Guzmán L. Espejo, Jose L. Zafra, Miriam Peña-Alvarez, Sarah N. Spisak, Kotaro Fukuda, Zheng Wei, Masayoshi Nakano*, Marina A. Petrukhina*, Juan Casado*, and Michael M. Haley*
A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs
J.Am.Chem.Soc., 138, 12648-12654 (2016), DOI: 10.1021/jacs.6b07882(Selected as JACS Spotlights)
Shabbir Muhammad*, Masayoshi Nakano*, Abdullah G. Al-Sehemi, Yasutaka Kitagawa, Ahmad Irfan, Aijaz R Chaudhry, Ryohei Kishi, Soichi Ito, Kyohei Yoneda and Kotaro Fukuda
The Role of Singlet Diradical Character in Carbon Nanomaterials: a Novel Hot Spot for Efficient Nonlinear Optical Materials
Nanoscale, 8, 17998-18020 (2016), DOI: 10.1039/C6NR06097H(Inside Back Cover)
Soichi Ito, Takanori Nagami, and Masayoshi Nakano*
Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting
J.Phys.Chem.Lett., 7, 3925–3930 (2016) DOI:10.1021/acs.jpclett.6b01885
Masayoshi Nakano*, Soichi Ito, Takanori Nagami, Yasutaka Kitagawa, and Takashi Kubo
Quantum Master Equation Approach to Singlet Fission Dynamics of Realistic/Artificial Pentacene Dimer Models:Relative Relaxation Factor Analysis
J.Phys.Chem.C, 120, 22803-22815 (2016), DOI: 10.1021/acs.jpcc.6b06402
Toru Saito, Yasutaka Kitagawa, and Yu Takano
A Reparameterization of PM6 Applied to Organic Diradical Molecules
J.Phys.Chem.A, 120, 8750-8760(2016), DOI: 10.1021/acs.jpca.6b08530
H. Matsui, M. Nakano*, B. Champagne
Theoretical Study on the Spin State and Open-Shell Character Dependences of the Second Hyperpolarizability in Hydrogen Chain Models
Phys.Rev.A, 2016, 94, 042515-1-7. DOI: 10.1103/PhysRevA.94.042515
H. Matsui, T. Nagami, S. Takamuku, S. Ito, Y. Kitagawa, M. Nakano*
Theoretical Study on the Second Hyperpolarizailities of One-Dimensional Systems Composed of Carbon and Silicon π-Structures
Molecules, 2016, 21, 1540-1-8. doi:10.3390/molecules21111540

2015

Hiroshi Matsui, Kotaro Fukuda, Shota Takamuku, Akira Sekiguchi, Masayoshi Nakano
Theoretical Study on the Relationship between Diradical Character and Second Hyperpolarizabilities of Four-Membered-Ring Diradicals Involving Heavy Main-Group Elements
Chem. Eur. J., 21, 2157–2164 (2015). Jan. 2015. DOI: 10.1002/chem.201404592. [LINK to Wiley HP]
Soichi Ito, Masayoshi Nakano*
Theoretical Molecular Design of Heteroacenes for Singlet Fission: Tuning the Diradical Character by Modifying π-Conjugation Length and Aromaticity
J. Phys. Chem. C, 119, 148–157 (2015) Jan. 2015. DOI: 10.1021/jp5103737. [LINK to ACS HP]
Kotaro Fukuda, Takeshi Nozawa, Hiroko Yotsuyanagi, Masaaki Ichinohe, Akira Sekiguchi Masayoshi Nakano*
Theoretical Study on the Enhancement of the Second Hyperpolarizabilities of Si-, Ge-Disubstituted Quinodimethanes: Synergy Effects of Open-Shell Nature and Intramolecular Charge Transfer
J. Phys. Chem. C, 119, 1188–1193 (2015). Jan. 2015. DOI: 10.1021/jp511521m. [LINK to ACS HP]
Takeshi Baba,* Mauro Boero, Katsumasa Kamiya, Hiroyuki Ando, Seiji Negoro, Masayoshi Nakano, Yasuteru Shigeta*
Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes
Phys. Chem. Chem. Phys. 17, 4492-4504 (2015). Jan. 2015. DOI: 10.1039/C4CP04419C. [LINK to RSC HP]
Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta
Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH
J. Phys. Chem. A 119, 369-376 (2015). Jan. 2015. DOI: 10.1021/jp508308y. [LINK to ACS HP]
Kanako Nakamae, Yukie Takemura, Bunsho Kure, Takayuki Nakajima, Yasutaka Kitagawa, Tomoaki Tanase
Self-Alignment of Low-Valent Octanuclear Palladium Atoms
Angew. Chem. Int. Ed., 54, 1016-1021 (2015). Jan. 2015. DOI: 10.1002/anie.201409511. [LINK to Wiley HP]
Shunpei Nobusue, Hirokazu Miyoshi, Akihiro Shimizu, Ichiro Hisaki, Kotaro Fukuda, Masayoshi Nakano, Yoshito Tobe
Tetracyclopenta[def,jkl,pqr,vwx]tetraphenylene: A Potential Tetraradicaloid Hydrocarbon
Angew. Chem. Int. Ed., 54, 2090–2094 (2015). Feb. 2015. (Very Important Paper, Inside Cover Article) DOI: 10.1002/anie.201410791 [LINK to Wiley HP]
Muhammad SHABBIR, Soichi Ito, Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yasutaka Kitagawa, Mohid Shkir, Ahmad Irfan, Aijaz R Chaudhry, Salem AlFaify, Abul Kalam, Abdullah G. Al-Sehemi
Diradical Character and Nonlinear Optical Properties of Buckyferrocenes: Focusing the Use of Suitably Modified Fullerene Fragments
Phys. Chem. Chem. Phys., 17, 5805-5816 (2015). Jan. 2015. DOI: 10.1039/C4CP05175K. [LINK to RSC HP]
Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoit Champagne, and Edith Botek
Approximate Spin Projected Spin-Unrestricted Density Functional Theory Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities
ICCMSE2010, AIP conference proceedings, 1642, 30-34 (2015). Jan. 2015. DOI: 10.1063/1.4906627
Hitoshi Fukui*, Edith Botek, Benoit Champagne, Yasuteru Shigeta, and Masayoshi Nakano*
Relationship between Second Hyperpolarizability and Diradical Character in Open-Shell Singlet Metal−Metal Multiply Bonded Systems
ICCMSE2010, AIP Conference Proceedings, 1642, 245-248 (2015). Jan. 2015. DOI: 10.1063/1.4906663
Takuya Minami*, Masayoshi Nakano*
Theoretical Study on Electromagnetically Induced Transparency in Molecular Aggregate Models Using Quantum Liouville Equation Method
ICCMSE2010, AIP Conference Proceedings, 1642, 473-476 (2015). Jan. 2015. DOI: 10.1063/1.4906723
Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Benoit Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
Static Electric Field Effect on Third-Order Nonlinear Optical (NLO) Properties of Singlet Diradical Molecules: Toward the Realization of an Electric Field Induced Open-Shell NLO Switch
ICCMSE2010, AIP conference proceedings, 1642, 477-480 (2015). Jan. 2015. DOI: 10.1063/1.4906724
Ryohei Kishi, Hitoshi Fujii, Takuya Minami, Yasuteru Shigeta, and Masayoshi Nakano
Ab Initio Molecular Orbital-Configuration Interaction Based Quantum Master Equation (MOQME) Approach to the Dynamic First Hyperpolarizabilities of Asymmetric π-Conjugated Systems
ICCMSE2010, AIP Conference Proceedings, 1642, 530-534 (2015). Jan. 2015. DOI: 10.1063/1.4906735
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano*
Theoretical design of solvatochromism switching by photochromic reactions using donor–acceptor disubstituted diarylethene derivatives with oxidized thiophene rings
Phys. Chem. Chem. Phys., 17, 6484-6494 (2015). Feb. 2015. DOI: 10.1039/C4CP05946H. [LINK to RSC HP]
Masayoshi Nakano*, Benoît Champagne
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
Theoretical Chemistry Accounts, 134, 23-1-9 (2015). Feb. 2015. DOI 10.1007/s00214-015-1618-6. [LINK to Springer HP]
Ryota Sakamoto, Ken Hoshiko, Qian Liu, Toshiki Yagi, Tatsuhiro Nagayama, Shinpei Kusaka, Mizuho Tsuchiya, Yasutaka Kitagawa, Wai-Yeung Wong, Hiroshi Nishihara
A photofunctional bottom-up bis(dipyrrinato)zinc(II) complex nanosheet
Nature Communications, 6, Article number: 6713 (2015). April 2015. DOI:10.1038/ncomms7713. [LINK to Nature HP]
Minoru Mitsumi,* Kazunari Ezaki, Yuuki Komatsu, Koshiro Toriumi, Tatsuya Miyatou, Motohiro Mizuno,* Nobuaki Azuma, Yuji Miyazaki,* Motohiro Nakano, Yasutaka Kitagawa,* Takayasu Hanashima, Ryoji Kiyanagi, Takashi Ohhara,* and Kazuhiro Nakasuji
Proton Order–Disorder Phenomena in a Hydrogen-Bonded Rhodium–η5-Semiquinone Complex: A Possible Dielectric Response Mechanism
Chem. Eur. J., 21, 9682-9696 (2015). June 2015. DOI: 10.1002/chem.201500796. [LINK to Wiley HP]
Zebing Zeng, Sangsu Lee, Minjung Son, Kotaro Fukuda, Paula Mayorga Burrezo, Xiaojian Zhu, Qingbiao Qi, Run-Wei Li, Juan T. López Navarrete, Jun Ding,* Juan Casado,* Masayoshi Nakano,* Dongho Kim,* and Jishan Wu*
Push-Pull Type Oligo(N-annulated Perylene)quinodimethanes: Chain Length and Solvent Dependent Ground States and Physical Properties
J. Am. Chem. Soc., 2015, 137, 8572-8583, DOI: 10.1021/jacs.5b04156. [LINK to ACS HP]
Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Toru Matsui, Masayuki Nihei, Hiroshi Oshio, Mitsutaka Okumura and Masayoshi Nakano
DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex
Inorg. Chem. Front., 2, 771-779 (2015). July 2015. DOI: 10.1039/C5QI00091B. [LINK to RSC HP]
Masayoshi Nakano, Benoit Champagne
Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics
J. Phys. Chem. Lett. (Perspective Review, Cover Article), 6, 3236-3256 (2015). August 2015. DOI:10.1021/acs.jpclett.5b00956. [LINK to ACS HP]
Kotaro Fukuda, Takanori Nagami, Jun-ya Fujiyoshi, and Masayoshi Nakano*
Interplay between Open-Shell Character, Aromaticity, and Second Hyperpolarizabilities in Indenofluorenes
J. Phys. Chem. A, 119, 10620–10627 (2015). October 6, 2015. DOI: 10.1021/acs.jpca.5b08520. [LINK to ACS HP]
Shota Takamuku, Yasutaka, Kitagawa, Takanori Nagami, Masayoshi Nakano*
Theoretical study on the second hyperpolarizabilities of one-dimensional heteronuclear transition-metal–metal bondedsystems: Metal alignment effects
Chem. Phys. Lett., 640, pp 165–171 (2015), October 21, 2015, DOI: 10.1016/j.cplett.2015.10.011. [Link to ScienceDirect HP]
Soichi Ito, Takanori Nagami, and Masayoshi Nakano*
Density Analysis of Intra- and Intermolecular Vibronic Couplings toward Bath Engineering for Singlet Fission
J. Phys. Chem. Lett., 6, 4972–4977 (2015), December 1, 2015, DOI: 10.1021/acs.jpclett.5b02249 [Link to ACS HP]

2014

Xabier Lopez, Mario Piris, Masayoshi Nakano, Benoit Champagne
Natural Orbital Functional Calculations of Molecular Polarizabilities and Second Hyperpolarizabilities. The Hydrogen Molecule as a Test Case
J. Phys. B: At. Mol. Opt. Phys., 47, 015101-1-6 (2014). Jan, 2014. DOI:10.1088/0953-4075/47/1/015101 [LINK to IOPscience HP]
Kyohei Yoneda, Hiroshi Matsui, Kotaro Fukuda, Shota Takamuku, Ryohei Kishi, Masayoshi Nakano
Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains
Chem. Phys. Lett., 595-596, 220-225 (2014). DOI: 10.1016/j.cplett.2014.02.010 [LINK to ScienceDirect HP]
Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano and Yasuteru Shigeta*
A density functional study on pKa of small polyprotic molecules
Int. J. Quantum. Chem., 114, 1128-1134 (2014). Feb. 2014. DOI: 10.1002/qua.24631 [Link to Wiley HP]
Akihito Konishi, Yasukazu Hirao, Hiroyuki Kurata, Takashi Kubo, Masayoshi Nakano, Kenji Kamada
Anthenes: model systems for understanding the edge state of graphene nanoribbons
Pure and Applied Chemistry, 86, 497-505 (2014). March 2014. DOI: 10.1515/pac-2013-0811. [LINK to DE GRUYTER HP]
Takeshi Baba*, Ryuhei Harada, Masayoshi Nakano and Yasuteru Shigeta*
On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase
J. Comput. Chem., 16, 1240-1247 (2014). July 2014. DOI: 10.1002/jcc.23614. [LINK to Wiley HP]
Kotaro Fukuda and Masayoshi Nakano
Intramolecular Charge Transfer Effects on the Diradical Character and Second Hyperpolarizabilities of Open-Shell Singlet Donor–π–Donor Systems
J. Phys. Chem. A, 118, 3463-3471 (2014). April 2014. DOI: 10.1021/jp412634q [LINK to ACS HP]
Taishi Yamada, Shota Takamuku, Hiroshi Matsui, Benoit Champagne, Masayoshi Nakano
Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
Chem. Phys. Lett., 608, 68-73 (2014). July 2014. DOI: 10.1016/j.cplett.2014.05.064 [LINK to Sciencedirect HP] (Editor's Choice)
Kyohei Yoneda, Masayoshi Nakano, Kotaro Fukuda, Hiroshi Matsui, Shota Takamuku, Yuta Hirosaki, Takashi Kubo, Kenji Kamada, Benoît Champagne
Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals
Chem.-Eur. J., 35, 11129-11136 (2014). August 2014. DOI: 10.1002/chem.201402197. [LINK to Wiley HP]
Hitoshi Fukui, Shota Takamuku, Taishi Yamada, Kotaro Fukuda, Taku Takebayashi, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Masayoshi Nakano
Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect
Inorg. Chem., 53, 8700-8707 (2014). July 2014. DOI: 10.1021/ic501334p. [LINK to ACS HP]
Ryota Nakamura, Yasuteru Shigeta*, Katsuki Okuno, Miki Hasegawa, Mayuko Fukushima, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, Masayoshi Nakano
Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical
Mol. Phys., 113, 267-273 (2014). Aug. 2014. DOI: 10.1080/00268976.2014.937777 [LINK to Taylor & Francis Online page]
Hiroyuki Ando, Yasuteru Shigeta*, Takeshi Baba, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Masayoshi Nakano
Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method
Mol. Phys., 113, 319-326 (2014). Aug. 2014. DOI: 10.1080/00268976.2014.941311 [LINK to Taylor & Francis Online page]
Ryohei Kishi, Yusuke Murata, Michika Saito, Keisuke Morita, Manabu Abe, Masayoshi Nakano
Theoretical Study on Diradical Characters and Nonlinear Optical Properties of 1,3-Diradical Compounds
J. Phys. Chem. A, 118, 10837-10848 (2014). Oct. 2014. DOI: 10.1021/jp508657s. [LINK to ACS HP]

2013

Takuya Minami, Soichi Ito, Masayoshi Nakano*
Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory
Int. J. Quantum Chem., 113, 252-256 (2013). Jan, 2013. DOI: 10.1002/qua.24023. [LINK to Wiley HP]
Yasuteru Shigeta*, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi, Masayoshi Nakano
Qantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters
Int. J. Quantum Chem., 113, 348-355 (2013). Jan, 2013. DOI: 10.1002/qua.24052. [LINK to Wiley HP]
Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano*
Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes
Int. J. Quantum Chem., 113, 592-598 (2013). Jan, 2013. DOI: 10.1002/qua.24032. [LINK to Wiley HP]
Masayoshi Nakano*, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes
Int. J. Quantum Chem., 113, 585-591 (2013). Jan, 2013. DOI: 10.1002/qua.24035. [LINK to Wiley HP]
Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano*
Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes
Int. J. Quantum Chem., 113, 605-611 (2013). Jan, 2013. DOI: 10.1002/qua.24089. [LINK to Wiley HP]
Kenji Kamada*, Shin-ichi Fuku-en, Shu Minamide, Koji Ohta, Ryohei Kishi, Masayoshi Nakano, Hiroyuki Matsuzaki, Hiroshi Okamoto, Hiroyuki Higashikawa, Katsuya Inoue, Satoshi Kojima, and Yohsuke Yamamoto*
Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor
J. Am. Chem. Soc., 135, 232-241 (2013). Jan, 2013. DOI: 10.1021/ja308396a [LINK to ACS HP]
Shabbir Muhammad*, Kotaro Fukuda, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems
Chem. Eur. J., 19, 1677–1685 (2013). Jan, 2013. DOI: 10.1002/chem.201203463 [LINK to Wiley HP]
Akihito Konishi, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano, Kazuya Tokunaga, Kenji Kamada, and Takashi Kubo*
Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level
J. Am. Chem. Soc., 135, 1430-1437 (2013). Jan, 2013. DOI: 10.1021/ja309599m [LINK to ACS HP]
Takuya Minami, Masayoshi Nakano
Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models
Quantum Systems in Chemistry and Physics, pp 109-120, Chapter 5, in Progress in Theoretical Chemistry and Physics, Vol. 26, K. Nishikawa, J. Maruani, E. J. Brändas, G. Delgado-Barrio, P. Piecuch, (Eds.), Springer (2013). Jan, 2013. [LINK to Springer HP]
Takuya Minami*, Soichi Ito, and Masayoshi Nakano*
Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap
J. Phys. Chem. A, 117, 2000-2006 (2013). Mar, 2013. DOI: 10.1021/jp311965k [LINK to ACS HP]
Akihiro Shimizu, Ryohei Kishi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Ichiro Hisaki, Mikiji Miyata, Yoshito Tobe
Indeno[2,1-b]fluorene: A 20-π-Electron Hydrocarbon with Very Low-Energy Light Absorption
Angew. Chem. Int. Ed., 52, 6076-6079 (2013). May, 2013. (back cover article) DOI: 10.1002/anie.201302091 [LINK to Wily HP]
Yudai Inoue, Taishi Yamada, Benoît Champagne, Masayoshi Nakano
Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
Chem. Phys. Lett., 570, 75-79 (2013). May 2013. DOI: 10.1016/j.cplett.2013.03.030. [LINK to Science direct HP]
Marc de Wergifosse, Frédéric Wautelet, Benoît Champagne, Ryohei Kishi, Kotaro Fukuda, Hiroshi Matsui, Masayoshi Nakano
Challenging Compounds for Calculating Hyperpolarizabilities: p-Quinodimethane Derivatives
J. Phys. Chem. A., 117, 4709-4715 (2013). May 2013. DOI: 10.1021/jp403163z. [LINK to ACS HP]
Takuya Minami, Soichi Ito, Masayoshi Nakano
Fundamental of Diradical-Character-Based Molecular Design for Singlet Fission
J. Phys. Chem. Lett., 4, 2133-2137 (2013). June 2013. DOI: 10.1021/jz400931b [LINK to ACS HP]
Taishi Yamada, Yudai Inoue, Benoît Champagne, Masayoshi Nakano
Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems
Chem. Phys. Lett., 579, 73-77 (2013). July 2013. DOI: 10.1016/j.cplett.2013.05.072. [LINK to Sciencedirect HP]
Masayoshi Nakano, and Benoît Champagne
Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems
J. Chem. Phys., 138, 244306-1-13 (2013). June 2013. DOI: 10.1063/1.4810860 [LINK to AIP HP]
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, and Masayoshi Nakano
Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches
J. Phys. Chem. Lett., 4, 2418–2422 (2013). July 2013. DOI: 10.1021/jz401228c. [LINK to ACS HP]
Muhammad Shabbir, Hongliang Xu, Zhong-Min Su, Kotaro Fukuda, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano
New Type of Organic-Inorganic Hybrid NLO-Phores with Large Off-Diagonal First Hyperpolarizability Tensors: A Two-Dimensional Approach
Dalton Trans., 42, 15053-15062 (2013). Aug. 2013. DOI: 10.1039/C3DT51331A. [LINK to RSC HP]
Tomoya Inui, Yasuteru Shigeta, Katsuki Okuno,Takeshi Baba, Ryohei Kishi, Masayoshi Nakano
Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents
J. Comput. Chem., 34, 2345–2352 (2013). Aug. 2013. DOI: 10.1002/jcc.23395 [LINK to Wily HP]
Hiroshi Matsui, Kotaro Fukuda, Yuta Hirosaki, Shota Takamuku, Benoît Champagne, Masayoshi Nakano
Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
Chem. Phys. Lett., 585, 112–116 (2013). Oct. 2013. DOI: 10.1016/j.cplett.2013.08.087 [LINK to Sciencedirect HP]
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano
Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
Chem. Phys. Lett., 585, 201–206 (2013). Oct. 2013. DOI: 10.1016/j.cplett.2013.09.013 [LINK to Sciencedirect HP]
Ryohei Kishi, Misha Dennis, Kotaro Fukuda, Yusuke Murata, Keisuke Morita, Hideki Uenaka, and Masayoshi Nakano
Theoretical Study on the Electronic Structure and Third-Order Nonlinear Optical Properties of Open-Shell Quinoidal Oligothiophenes
J. Phys. Chem. C, 117, 21498-21508 (2013). DOI: 10.1021/jp407482h [LINK to ACS HP]

2012

Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Ryohei Kishi, Yasuteru Shigeta, and Benoît Champagne
Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation- over-states analysis and interplay with diradical characters
J. Chem. Phys. 136, 024315-1-7 (2012). Jan, 2012. DOI: 10.1063/1.3675684 [LINK to AIP HP]
Hitoshi Fukui, Yudai Inoue, Ryohei Kishi, Yasuteru Shigeta, Benoît Champagne, Masayoshi Nakano
Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems
Chem. Phys. Lett. 523, 60-64 (2012). Jan, 2012. DOI: 10.1016/j.cplett.2011.12.033 [LINK to Sciencedirect HP]
Takuya Minami* and Masayoshi Nakano*
Diradical Character View of Singlet Fission
J. Phys. Chem. Lett. 3, 145-150 (2012). Jan, 2012. DOI: 10.1021/jz2015346 [LINK to ACS HP] [LINK to Slideshare HP]
Hitoshi Fukui, Masayoshi Nakano, Benoît Champagne
Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems
Chem. Phys. Lett., 527, 11-15 (2012). Feb, 2012. DOI: 10.1016/j.cplett.2012.01.020 [LINK to Sciencedirect HP]
Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
Halide Ion Complexes of Decaborane (B10H14) and their Derivatives: Non-Covalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties
J. Phys. Chem. A, 116, 1417-1424 (2012). Jan, 2012. DOI: 10.1021/jp209385b [LINK to ACS HP]
Ryohei Kishi*, Hiroaki Fujii, Shingo Kishimoto, Yusuke Murata, Soichi Ito, Katsuki Okuno, Yasuteru Shigeta, and Masayoshi Nakano*
Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital – Quantum Master Equation Method
J. Phys. Chem. A, 116, 4371-4380 (2012). Apr, 2012. DOI: 10.1021/jp301213z [LINK to ACS HP]
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Hiroshi Miyasaka, Masayoshi Nakano
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
Journal of Photochemistry and Photobiology A: Chemistry, 235, 29-34 (2012). May, 2012. DOI: j.jphotochem.2012.03.003 [LINK to Sciencedirect HP]
Hitoshi Fukui*, Yudai Inoue, Taishi Yamada, Soichi Ito, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, and Masayoshi Nakano*
Enhancement of the Third-Order Nonlinear Optical Properties in Open-Shell Singlet Transition-Metal Dinuclear Systems: Effects of the Group, of the Period, and of the Charge of the Metal Atom
J. Phys. Chem. A, 116, 5501-5509 (2012). May, 2012. DOI: 10.1021/jp303618y [LINK to ACS HP]
Kyohei Yoneda, Masayoshi Nakano*, Yudai Inoue, Tomoya Inui, Kotaro Fukuda, and Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes
J. Phys. Chem. C, 116, 17787-17795 (2012). Aug, 2012. DOI: 10.1021/jp305171k [LINK to ACS HP]
Soichi Ito, Takuya Minami, and Masayoshi Nakano*
Diradical Character Based Design for Singlet Fission of Condensed-Ring Systems with 4nπ Electrons
J. Phys. Chem. C, 116, 19729-19736 (2012). Aug, 2012. DOI: 10.1021/jp3072684 [LINK to ACS HP]
Takuya Minami*, Soichi Ito, and Masayoshi Nakano*
Theoretical Study of Singlet Fission in Oligorylenes
J. Phys. Chem. Lett., 3, 2719-2723 (2012). Sep, 2012. DOI: 10.1021/jz3011749 [LINK to ACS HP] [Link to ACS LiveSlides]
Kyohei Yoneda, Masayoshi Nakano*, Kotaro Fukuda, and Benoît Champagne
The Odd Electron Density Is the Guide toward Achieving Organic Molecules with Gigantic Third-Order Nonlinear Optical Responses
J. Phys. Chem. Lett., 3, 3338-3342 (2012). Nov, 2012. DOI: 10.1021/jz301573j [LINK to ACS HP]
Masayoshi Nakano*, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
One- and Two-Photon Absorptions in Open-Shell Singlet Systems
AIP Conf. Proc., 1504, 136-142 (2012). Dec, 2012. DOI: 10.1063/1.4771708 [LINK to AIP HP]
Masayoshi Nakano*, Kyohei Yoneda, Hiroshi Nagai, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
Spin Polarization and Third-Order Nonlinear Optical Properties of Open-Shell Singlet Graphene Nanoflakes
AIP Conf. Proc., 1504, 392-398 (2012). Dec, 2012. DOI: 10.1063/1.4771732 [LINK to AIP HP]
Akihiro Shimizu, Yasukazu Hirao, Takashi Kubo,*, Masayoshi Nakano, Edith Botek, Benoît Champagne
Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar’s Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations
AIP Conf. Proc., 1504, 399-405 (2012). Dec, 2012. DOI: 10.1063/1.4771733 [LINK to AIP HP]
Ryohei Kishi*, Sean Bonness, Kyohei Yoneda, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Takao Tsuneda and Masayoshi Nakano*
Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems
AIP Conf. Proc., 1504, 651-654 (2012). Dec, 2012. DOI: 10.1063/1.4771779 [LINK to AIP HP]
Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Masayoshi Nakano*
Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two- Mode Circular-Polarized Laser Field
AIP Conf. Proc., 1504, 691-694 (2012). Dec, 2012. DOI: 10.1063/1.4771789 [LINK to AIP HP]
Benoît Champagne, Edith Botek, Akihiro Shimizu, Takashi Kubo*, Kenji Kamada, Koji Ohta*, Ryohei Kishi, Hitoshi Fukui, Hideaki Takahashi, and Masayoshi Nakano*
Theoretical Aspects on the Evaluation and Interpretation of the Third-Order Nonlinear Optical Properties of Diradical Compounds
AIP Conf. Proc., 1504, 844-847 (2012). Dec, 2012. DOI: 10.1063/1.4771826 [LINK to AIP HP]
Hitoshi Fukui, Kyohei Yoneda, Edith Botek, Benoît Champagne, and Masayoshi Nakano*
Second Hyperpolarizabilities of Singlet Diradical Compounds and their Radical Ions
AIP Conf. Proc., 1504, 852-855 (2012). Dec, 2012. DOI: 10.1063/1.4771828 [LINK to AIP HP]
Ryohei Kishi,* Takuya Minami, Kyohei Yoneda, and Masayoshi Nakano*
Broken-Symmetry MO-CI Quantum Master Equation Approach to Exciton Dynamics in Open-Shell Singlet Systems
AIP Conf. Proc., 1504, 875-878 (2012). Dec, 2012. DOI: 10.1063/1.4771834 [LINK to AIP HP]
Takashi Kubo*, Mitsuya Aoba, Akihiro Shimizu, Yasukazu Hirao, Kozo Matsumoto, Hiroyuki Kurata, Masayoshi Nakano
Singlet Open-Shell Character of Conjugated Kekulé Molecules
AIP Conf. Proc., 1504, 883-886 (2012). Dec, 2012. DOI: 10.1063/1.4771836 [LINK to AIP HP]
Hideaki Takahashi*, Kazuki Kubota, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo*, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Masayoshi Nakano*
Electron Donor Solvent Effects on the (Hyper) Polarizabilities of a Solute Presenting Singlet Diradical Character
AIP Conf. Proc., 1504, 899-902 (2012). Dec, 2012. DOI: 10.1063/1.4771840 [LINK to AIP HP]

2011

H. Fukui, Y. Shigeta, M. Nakano, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek
Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands
J. Phys. Chem. A, 115, 1117–1124 (2011) Feb
H. Takahashi, Y. Iwata, R. Kishi, M. Nakano
The QM/MM-ER Studies for the Origin of the Antioxidative Properties of MCI-186 in Aqueous Solutions
Int. J. Quant. Chem., 111, 1748–1762 (2011). Mar. 2011
Ryohei Kishi, Masayoshi Nakano
Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems
J. Phys. Chem. A, 115, 3565–3575 (2011) Apr. 18
K. Yoneda, M. Nakano,* H. Fukui, T. Minami, Y. Shigeta, T. Kubo, E. Botek, B. Champagne
Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units
ChemPhysChem, 12, 1697–1707 (2011) June
H. Takahashi, K. Maruyama, Y. Karino, A. Morita, M. Nakano, P. Jungwirth, N. Matubayasi
Energetic Origin of Proton Affinity to the Air/Water Interface
J. Phys. Chem. B, 115, 4745–4751 (2011). April 26
Akihiro Shimizu, Masayoshi Nakano, Yasukazu Hirao, and Takashi Kubo
Experimental consideration on covalent bonding interactions in stacks of singlet biradicals having Kekulé structures
J. Phys. Org. Chem., 24, 876–882 (2010).
M. Nakano*, T. Minami, K. Yoneda, S. Muhammad, R. Kishi, Y. Shigeta, T. Kubo, L. Rougier, B. Champagne, K. Kamada, and K. Ohta
Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor-Acceptor Substitution
J. Phys. Chem. Lett., 2, 1094-1098 (2011). April 20
Shuto Motomura, Masayoshi Nakano,* Hitoshi Fukui, Kyohei Yoneda, Takashi Kubo, Raphaël Carion, and Benoît Champagne*
Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity
Phys. Chem. Chem. Phys., 13, 20575 – 20583 (2011). Nov.
Takuya Minami, Masayoshi Nakano, Frédéric Castet
Nonempirically Tuned Long Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in Pentacene/C60 Model Complex
J. Phys. Chem. Lett., 2, 1725–1730 (2011).Sep
M. Nakano, R. Kishi, K. Yoneda, Y. Inoue, T. Inui, Y. Shigeta, T. Kubo, B. Champagne
Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals
J. Phys. Chem. A, 115, 8767–8777 (2011) Aug.
Hitoshi Fukui, Masayoshi Nakano, Yasuteru Shigeta, Benoît Champagne
Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition Metal Systems with Metal−Metal Multiple Bonds
J. Phys. Chem. Lett., 2, 2063-2066 (2011). Sep.
Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
Theoret. Chem. Acc., 130, 711–724 (2011).

2010

Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Hideaki Takahashi, Masayoshi Nakano, Edith Botek, Benoit Champagne, Takashi Kubo, Kenji Kamada, Koji Ohta, and Takao Tsuneda
Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
J. Chem. Phys., 132, 094107-1-11 (2010).
Kenji Kamada, Koji Ohta, Akihiro Shimizu, Takashi Kubo, Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoit Champagne, Masayoshi Nakano
Singlet Diradical Character from Experiment
J. Phys. Chem. Lett., 1, 937-940 (2010).
Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi and Masayoshi Nakano
Exciton Recurrence Motion in Double-Ring Molecular Aggregates Induced by Two-Mode Circular-Polarized Laser Field
J. Phys. Chem. C, 114, 6067–6076 (2010).
Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne
Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes
Chem. Phys. Lett., 489, 212–218 (2010).
Hideaki Takahashi, Ryohei Kishi, Masayoshi Nakano
The Exchange-Energy Density Functional Based on the Modified Becke-Roussel Model
J. Chem. Theory Comput., 6, 647–661 (2010).
Sean Bonness, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Benoit Champagne, Edith Botek, Masayoshi Nakano
Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence
Chem. Phys. Lett., 493, 195–199 (2010).
Akihito Konishi, Yasukazu Hirao, Masayoshi Nakano, Akihiro Shimizu, Edith Botek, Benoît Champagne, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Kouzou Matsumoto, Hiroyuki Kurata, and Takashi Kubo
Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures
J. Am. Chem. Soc., 132, 11021-11023 (2010).
Masayoshi Nakano, Benoît Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules
J. Chem. Phys., 133, 154302-1-15 (2010) Oct.
Akihiro Shimizu, Takashi Kubo, Mikio Uruichi, Kyuya Yakushi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Yasushi Morita, Kazuhiro Nakasuji
Alternating Covalent Bonding Interactions in One-Dimensional Chain of Phenalenyl-Based Singlet Biradical Molecule Having Kekule Structures
J. Am. Chem. Soc., 132, 14421–14428 (2010).
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek
Approximate spin-projected spin-unrestricted density functional theory method: application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models
Chem. Phys. Lett., 501, 140-145 (2010).
M. Muraguchi, T. Endo, Y. Takada, Y. Sakurai, S. Nomura, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki, Y. Shigeta
Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices
Physica E, 42, 2602-2605 (2010).
Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity
Int. J. Quantum Chem., 110, 2221-2230 (2010).

2009

Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, and Masayoshi Nakano
Quantum Master Equation Approach to Exciton Recurrence Motion in Ring-Shaped Aggregate Complexes Induced by Linear- and Circular-Polarized Laser Fields
J. Phys. Chem. C, 113, 3332-3338 (2009).
Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi
Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO – CI Based Quantum Master Equation Approach
J. Phys. Chem. A, 113, 5455–5462 (2009)
Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Hiroshi Nagai, Kyohei Yoneda, Sean Bonness, and Hideaki Takahashi
Theoretical study on open-chell nonlinear opitcal molecular systems and a devlopment of a novel computational scheme of exciton dynamics
Int. J. Nanoscience, 8, Nos. 1&2 123–129 (2009)
Kazuki Kubota, Hideaki Takahashi*, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Masayoshi Nakano*
Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom
Chem. Phys. Lett., 477, 309-314 (2009) July; erratum 479 171 (2009)
Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Hitoshi Fukui, Takuya Minami, Sean Bonness, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek
Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: edge shape effect
Chem. Phys. Lett., 477, 355-359 (2009)
Hideaki Takahashi, Fumihiro Miki, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, Masayoshi Nakano
Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
J Math Chem, 46, 781–794. (2009)
Masayoshi Nakano*, Hitoshi Fukui, Hiroshi Nagai, Takuya Minami, Ryohei Kishi, Hideaki Takahashi
Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals
Synthetic Metals, 159, 2413-2415 (2009)
Hitoshi Fukui*, Hiroshi Nagai, Ryohei Kishi, Takuya Minami, Hideaki Takahashi, Takashi Kubo, Masayoshi Nakano*
Control of third-order nonlinear optical properties of singlet diradical square planar metal complexes involving o-semiquinonato type ligands
Synthetic Metals, 159, 2416-2418 (2009)
Masayoshi Nakano*, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoît Champange
Remarkable two-photon absorption in open-shell singlet systems
J. Chem. Phys., 131, 114316-1-7 (2009)
Kyohei Yoneda, Masayoshi Nakano,* Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character
Chem. Phys. Lett., 480, 278–283, (2009)
Masayoshi Nakano*, Ryohei Kishi, Takuya Minami and Kyohei Yoneda
Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration
Molecules, 14(9), 3700-3718 (2009)
Ryohei Kishi*, Masayoshi Nakano*, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi
Ab initio MO-CI based quantum master equation approach: exciton dynamics of weakly and strongly coupled J-type aggregates
Synthetic Metals, 159, 2194-2197 (2009).

2008

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect
Chem. Phys. Lett., 451, 111-115 (2008).
Ryohei Kishi, Shin-ya Umezaki, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi
Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones
Chem. Phys. Lett., 454, 91-96 (2008).
Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer
Chem. Phys. Lett., 454, 97-104 (2008).
Hideaki Takahashi, Hajime Ohno, Toshihiko Yamauchi, Ryohei Kishi, Shin-ichi Furukawa, Masayoshi Nakano, and Nobuyuki Matubayasi
Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation
J. Chem. Phys., 128, 064507-1-12 (2008).
Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano and Nobuyuki Matubayasi
Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method
Chem. Phys. Lett., 456, 176-180 (2008).
Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hideaki Takahashi, Masayoshi Nakano
Core molecule dependence of energy migration in phenylacetylene nanostar dendrimers: Ab initio molecular orbital-configuration interaction based quantum master equation study
J. Chem. Phys., 128, 244306-1-8 (2008).
Masayoshi Nakano, Ryohei Kishi, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi
A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach
Chem. Phys. Lett., 460, 370-374 (2008).
Hitoshi Fukui, Ryohei Kishi, Takuya Minami, Hiroshi Nagai, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Masayoshi Nakano
Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands
J. Phys. Chem. A, 112, 8423-8429 (2008).
Takuya Minami, Masayoshi Nakano, Hitoshi Fukui, Hiroshi Nagai, Ryohei Kishi, Hideaki Takahashi
Exciton dynamics of molecular aggregate systems composed of triangular lattice units: structural dependence of exciton migration and recurrence
J. Phys. Chem. C, 112, 16675-16681 (2008).
Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Masayoshi Nakano, and Nobuyuki Matubayasi
Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: A novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation
J. Chem. Phys., 129, 205103-1-14 (2008).
Hideaki Takahahi
A Quantum Chemical Approach to Biological Reaction with a Theory of Solutions
Frontiers in Bioscience, 14, 1745-1760 (2008).
Masayoshi Nakano, Hiroshi Nagai, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
Chem. Phys. Lett., 467, 120-125 (2008).

2007

K. Kamada, K. Ohta, T. Kubo, A. Shimizu, Y. Morita, K. Nakasuji, R. Kishi, S. Ohta, S.-i. Furukawa, H. Takahashi, and M. Nakano
Strong two-photon absorption of singlet diradical hydrocarbons
Angew. Chem. Int. Ed., 46, 19, 3544-3546 (2007).
Takumi Hori, Hideaki Takahashi, Shin-ichi Furukawa, Masayoshi Nakano, and Weitao Yang
Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation
J. Phys. Chem. B, 111, 581-588 (2007).
Hideaki Takahashi, Kohsuke Tanabe, Masataka Aketa, Ryohei Kishi, Shin-ichi Furukawa, and Masayoshi Nakano
Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: Free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water
J. Chem. Phys., 126, 084508-1-10 (2007).
S. Ohta, M. Nakano, T. Kubo, K. Kamada, K. Ohta, R. Kishi, N. Nakagawa, B. Champagne, E. Botek, A. Takebe, S. Umezaki, M. Nate, H. Takahashi, S. Furukawa, Y. Morita, K. Nakasuji, K. Yamaguchi
Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences
J. Phys. Chem. A, 111, 3633-3641 (2007).
M. Nakano, S. Ohta, K. Tokushima, R. Kishi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi
First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems
Chem. Phys. Lett., 443, 95-101 (2007).
Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, and Benoît Champagne
Relationship between Third-Order Nonlinear Optical Properties and Magnetic Interactions in Open-Shell Systems: A New Paradigm for Nonlinear Optics
Phys. Rev. Lett., 99, 033001 (2007).
Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Suguru Ohta, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi
Second Hyperpolarizabilities of Singlet Polycyclic Diphenalenyl Radicals: Effects of the Nature of the Central Heterocyclic Ring and Substitution to Diphenalenyl Rings
J. Phys. Chem. A, 111, 9102-9110 (2007).
R. Kishi, M. Nakano, S. Ohta, A. Takebe, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek, B. Champagne
Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems
J. Chem. Theory Comput., 3, 1699-1707 (2007).
Suguru Ohta, Masayoshi Nakano, Masahito Nate, Ryohei Kishi, Hideaki Takahashi
Molecular orientation effects on two-photon absorption spectra of dimer systems
Chem. Phys. Lett., 448, issues 1-3, 99-105 (2007).
Naoki Aoyoma, Tsukasa Yoshihara, Shin-ichi Furukawa, Tomoshige Nitta, Hideaki Takahashi, Masayoshi Nakano
Molecular simulation study on adsorption of methanol/water mixtures in mesoporous silicas modified pore surface silylation
Fluid Phase Equilibria, 257, 212 (2007).
Ken-ichiro Yonemori, Atsushi Takitani, Shin-ichi Furukawa, Tomoshige Nitta, Hideaki Takahashi, Masayoshi Nakano
Non-equilibrium molecular dynamics simulation study on permeation phenomena of LJ particles in slit-shaped membranes with periodic belt-like heterogeneous surfaces
Fluid Phase Equilibria, 257, 190 (2007).
T. Kubo, A. Shimizu, M. Uruichi, K. Yakushi, M. Nakano, D. Shiomi, K. Sato, T. Takui, Y. Morita, K. Nakasuji
Singlet Biradical Character of Phenalenyl-based Kekulé Hydrocarbon with Naphthoquinoid Structure
Org. Lett., 9, 81-84 (2007).
Ryohei Kishi, Shin-ya Umezaki, Akihito Takebe, Masahito Nate, Hideaki Takahashi and Masayoshi Nakano
Static polarizabilities (α) and second hyperpolarizabilities (γ) of one-dimensional hydrogen-bonded formamides
Computing Letters, 3, 251-256, (2007).
Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
Second hyperpolarizability of zethrenes
Computing Letters, 3, 333-338 (2007).
Hideaki Takahashi, Masahiro Kitaura, Ryohei Kishi, Suguru Ohta, Rika Okaji, Shin-ichi Furukawa and Masayoshi Nakano
Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical/Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model
Computing Letters, 3, 441-448 (2007).

2006

Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Suguru Ohta, Nozomi Nakagawa, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji
Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units
Chem. Phys. Lett., 418, 142-147 (2006).
K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, S. Yamada, D. Yamaki, Y. Kitagawa, R. Takeda, H. Nitta
N-band Hubbard models. III. Boson-fermion and interaction-boson models for high-Tc superconductivity
Int. J. Quant. Chem., 106, 1052-1075 (2006).
Suguru Ohta, Masayoshi Nakano, Ryohei Kishi, Hideaki Takahashi, Shin-ichi Furukawa
Monte Carlo wavefunction approach to the exciton dynamics of molecular aggregates with exciton-phonon coupling
Chem. Phys. Lett., 419, 70-74 (2006).
Takumi Hori, Hideaki Takahashi, Masayoshi Nakano, Tomoshige Nitta and Weitao Yang
A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution
Chem. Phys. Lett., 419, 240-244 (2006).
Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi and Shin-ichi Furukawa
Intermolecular interaction effects on second hyperpolarizabilities of clusters including charged species
Journal of Computational Methods in Sciences and Engineering (JCMSE), 6, 211-222 (2006).
古川信一††・青山直樹・西海俊弘・新田友茂・高橋英明・中野雅由
分子シミュレーションを用いた表面修飾メソポーラスシリカに対するメタノール/水混合ガスの吸着特性の研究
化学工学論文集, 32(1), 18-24 (2006).
Hiroya Nitta, Mitsuo Shoji, Masahiro Takahata, Masayoshi Nakano, Daisuke Yamaki, Kizashi Yamaguchi
Quantum Dynamics of Exciton Recurrence Motion in Dendritic Molecular Aggregates
Journal of Photochemistry and Photobiology A: Chemistry, 178, Issues 2-3, 264-270 (2006).
Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Shin-ya Umezaki, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi
Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge
Chem. Phys. Lett., 420, 432-437 (2006)
Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi and Shin-ichi Furukawa, Kenji Kamada and Koji Ohta, Benoît Champagne, Edith Botek, Satoru Yamada and Kizashi Yamaguchi
Second Hyperpolarizabilities (γ) of Bisimidazole and Bistriazole Benzenes: Diradical Character, Charged State and Spin State Dependences
J. Phys. Chem. A, 110, 4238-4243 (2006).
M. Nakano, S. Ohta, R. Kishi, H. Takahashi, and S. Furukawa
Monte Carlo wavefunction approach to the dissipative quantum-phase dynamics of two-component Bose-Einstein condensates
Eur. Phys. J. D, 38, 523-532 (2006).
Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Takashi Kubo, Yasushi Morita, Kazuhiro Nakasuji, and Kizashi Yamaguchi, Kenji Kamada, and Koji Ohta, Benoît Champagne, and Edith Botek
Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character
J. Chem. Phys., 125, 074113-1-9 (2006).
Masayoshi Nakano, Nozomi Nakagawa, Suguru Ohta, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi
Second hyperpolarizabilities of polycyclic diphenalenyl radicals: effects of para/ortho-quinoid structures and central ring modification
Chem. Phys. Lett., 429, 174-179 (2006).
M. Nakano, A. Takebe, R. Kishi, S. Ohta, M. Nate, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi, S. Furukawa, Y. Morita and K. Nakasuji
Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ
Chem. Phys. Lett., 432, 473-479 (2006).
Masayoshi Nakano, Suguru Ohta, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Shin-Ichi Furukawa, Hiroya Nitta and Kizashi Yamaguchi
Exciton recurrence motion in aggregate systems in the presence of quantized optical fields
J. Chem. Phys., 125, 234707-1-14 (2006).
S. Yamada, M. Nakano, R. Kishi, T. Nitta and K. Yamaguchi
Theoretical study on the second hyperpolarizabilities of tetrathiofulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio and the density functional theory methods
Synthetic Metals, 156, 375-378 (2006).

2005

Masayoshi Nakano, Ryohei Kishi, Masahiro Takahata, Tomoshige Nitta, Kizashi Yamaguchi
Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: core monomer effects and possibility of energy transport control
J. Luminescence, 111, 359-366 (2005).
Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Kizashi Yamaguchi
Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character
J．Phys. Chem. A, 109, 885 - 891 (2005).
M. Nakano, R. Kishi, T. Nitta, B. Champagne, E. Botek and K, Yamaguchi
Hyperpolarizability Density Analysis of the Enhancement of Second Hyperpolarizability of π-Conjugated Oligomers by Intermolecular Interaction
Int. J. Quantum Chem., 102, 702-710 (2005).
Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Satoru Yamada and Kizashi Yamaguchi
Theoretical study on open-shell nonlinear optical systems
Mater. Res. Soc. Symp. Proc., 846, DD1.4.13- 24 (2005).
Benoît Champagne, Edith Botek, Masayoshi Nakano, Tomoshige Nitta, and Kizashi Yamaguchi
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems
J. Chem. Phys., 122, 114315-1-12 (2005).
Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta and Kizashi Yamaguchi
Quantum Master Equation Approach to the Second Hyperpolarizability of Nanostar Dendritic Systems
J. Phys. Chem. B, 109, 7631-7636 (2005).
Benoît Champagne, Edith Botek, Olivier Quinet, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi
Polarizability and Second Hyperpolarizability of Open-Shell p-conjugated Compounds from Spin Projection Method Calculations
Chem. Phys. Lett., 407, 372-378 (2005).
M. Takahata, M. Shoji, H. Nitta, R. Takeda, S. Yamanaka, M. Okumura, M. Nakano, K. Yamaguchi
Quantum Dynamics in High-Spin Molecules, Spin Dendrimers, and Spin Lattices
Int. J. Quant. Chem., 105, 615-627 (2005).
Takashi Kubo, Akihiro Shimizu, Maki Sakamoto, Mikio Uruichi, Kyuya Yakushi, Masayoshi Nakano, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Yasushi Morita, and Kazuhiro Nakasuji
Synthesis, Intermolecular Interaction, and Semiconductive Behavior of a Delocalized Singlet Biradical Hydrocarbon
Angew. Chem. Int. Ed., 44, 6564-6568 (2005).
Ryohei Kishi, Masayoshi Nakano, Satoru Yamada, Kenji Kamada, Koji Ohta, Tomoshige Nitta, and Kizashi Yamaguchi
Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with π-conjugated bridges
Synthetic Metals, 154, 181-184 (2005).
M. Nakano, B. Champagne, E. Botek, R. Kishi, T. Nitta, K. Yamaguchi
A proposal of spin- and charge-modulated open-shell nonlinear optical systems
Synthetic Metals, 154, 309-312 (2005).
Masayoshi Nakano, Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Shin-ichi Furukawa, Kizashi Yamaguchi
Quantum-phase dynamics of two-component Bose-Einstein condensates: collapse-revival of macroscopic superposition states
Physica B, 370, 110-120 (2005).
Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Kizashi Yamaguchi
Theoretical Study on Second Hyperpolarizabilities of Diradical Systems
Nonlinear Optics, Quantum Optics, 34, 29-32 (2005) Dec .
Ryohei Kishi, Masayoshi Nakano, Nozomi Nakagawa, Tomoshige Nitta, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Kizashi Yamaguchi
Spin State Dependence of Second Hyperpolarizabilities of Diradical Molecules
Nonlinear Optics, Quantum Optics, 34, 33-36 (2005) Dec .
Nozomi Nakagawa, Ryohei Kishi, Masayoshi Nakano, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Kizashi Yamaguchi
A Novel Control Scheme of Second Hyperpolarizabilities for Azulene Derivatives
Nonlinear Optics, Quantum Optics, 34, 37-40 (2005).
Satoru Yamada, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi
Theoretical study on nonlinear optical (NLO) properties of modified DNA Bases
Nonlinear Optics, Quantum Optics, 34, 115-119 (2005).
M. Takahata, M. Shoji, S. Yamanaka, N. Nakano, K. Yamaguchi
Formulation of master equation approach involving spin-phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers
Polyhedron, 24, 2653-2657 (2005).
Shin-ichi FURUKAWA, Toshihiro NISHIUMI, Naoki AOYAMA, Tomoshige NITTA and Masayoshi NAKANO
A Molecular Simulation Study on Adsorption of Acetone/Water in Mesoporous Silicas Modified by Pore Surface Silylation
J. Chem. Eng. Japan, 38(12), 999-1007 (2005).

国際会議講演、招待・依頼講演　　　　　もどる

2013

中野雅由
開殻性が拓く新規光機能分子
平成２４年度大阪大学「物質・材料科学研究推進機構」講演会「物質科学における分野融合」, 2013年3月4日, 大阪大学豊中キャンパス　理学研究科, 依頼講演
中野雅由
高位電子励起状態に対する理論計算化学のアプローチ
日本化学会第93春季年会, 特別企画「複合励起が拓く高度光子利用分子プロセス」, 2013年3月22日, 立命館大学びわこ・くさつキャンパス, 特別企画講演
Masayoshi Nakano
Relationship between diradical character and nonlinear optical properties in open-shell singlet π-systems
The 15th Asian Chemical Congress (15ACC), Novel Functional pi-Systems and Materials, invited talk, Resorts World Sentosa, Singapore, Aug 19-23, 2013
Masayoshi Nakano
Nonlinear optical properties of asymmetric diradical molecules
ISTCP-VIII, Invited talk, Budapest Congress Center, Budapest, Hungary, August 25-31, 2013
Yasuteru Shigeta
Free energy analyses on cluster deformations by cumulant mechanics
ISTCP-VIII, Invited talk, Budapest Congress Center, Budapest, Hungary, August 25-31, 2013
重田育照
構造ゆらぎと化学反応に関する理論的研究
第7回分子科学討論会2013京都, 奨励賞受賞講演, 9月24-27日, 京都テルサ
中野雅由
開殻分子系に基づく新規光機能物質の理論設計：非線形光学応答と一重項分裂について
TCCI第3回実験化学との交流シンポジウム, 依頼講演, 京都大学福井謙一記念センター, 11月5-6日
Yasuteru Shigeta
Quantum chemical studies for estimation of pKa and redox potential
World Congress on Petrochemistry and Chemical Engineering, Invited talk, Hilton San Antonio Airport, USA, Nov. 18-20, 2013

2012

岸亮平
量子マスター方程式動力学法による分子系の時空間電子ダイナミクス
第１回協定講座シンポジウム「計算アルゴリズムと化学・生物学の融合」, 2012年2月17日, 神戸大学統合研究拠点, 招待講演
Yasuteru SHIGETA, Katsumasa KAMIYA
First-principles analysis on proton transport pathways of cytochrome c oxidase
Asian International Symposium -Theoretical Chemistry, Chemoinformatics, Computational Chemistry-, March 26, Invited Lecture, 92nd Annual Meeting of The Chemical Society of Japan, Keio University, 25-28 March 2012
Yasuteru Shigeta
Design of Nylon Oligomer Hydrolase on the Basis of Simulations
BIT’s 3rd Symposium on Enzymes & Biocatalysis 2012, invited talk, Xian, China, 2012 Apr 25-28
Masayoshi Nakano
Diradical Character View of Singlet Fission
Singlet Fission 2012 Workshop, Peaceful Valley Ranch and Conference Center, Lyons, Colorado, 2012 Jun 17-20
Ryohei Kishi, Masayoshi Nakano
Development of ab initio molecular orbital - quantum master equation approach and its application to the second-order nonlinear optical responses of molecular systems
invited talk, 17th Malaysian Chemical Congress (17MCC), 15 October 2012, Putra World Trade Centre Kuala Lumpur, Malaysia, Oct. 15-17, 2012
Ryohei Kishi, Masayoshi Nakano
Ab initio molecular orbital - quantum master equation approach: Application to the coherent and incoherent exciton dynamics of molecular materials
invited talk, Cambodian Malaysian Chemical Conference (CMCC), 20 October 2012, Angkor Century Resort & Spa, Siem Reap, Cambodia, Oct. 19-21, 2012
Masayoshi Nakano
Open-Shell Nonlinear Optical Systems
invited talk, Orange County Discussion Meeting on Electronic, Optical and Magnetic Molecular Materials: Experiments and Modeling (Sponsored by the Indian Academy of Sciences and Supported by the Indian Institute of Science, Bangalore and Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore), Orange County, Coorg, Karnataka, India, November 25-28, 2012
Yasuteru Shigeta
Theoretical Studies on Current-voltage (I-V) Characteristics of Metal Containing Artificial DNA and Ni Complex Based Molecular Devices
invited talk, Hapuna Beach Prince Hotel, Kohala Coast, Hawaii, USA, December 2-7, 2012.
重田育照
生体内化学反応解析の基礎
第２回量子化学ウインタースクール～基礎理論と生体系の理論～TCCIウインターカレッジ：量子化学, 依頼講演, 12月17-18日, 分子科学研究所
重田育照
第一原理計算による生体内反応解析
第４回協定講座シンポジウム「計算生物学と材料科学の融合」, 2012年12月19日, 神戸大学統合研究拠点, 招待講演

2011

M. Nakano
Open-Shell Molecules for Nonlinear Optics
IAP-PAI P7/27 DOCTORAL SCHOOL, March 16, 2011, FUNDP, Belgium, Invited Lecture
Masayoshi Nakano, Takuya Minami, Kyohei Yoneda, Shabbir Muhammad, Hitoshi Fukui, Shuto Motomura, Ryohei Kishi, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne, Kenji Kamada, Koji Ohta
“Open-Shell Characters and Second Hyperpolarizabilities of Polyaromatic Hydrocarbons”
Fukui International Symposium for Theoretical Chemistry (FISTC), Fukui Institute for Fundamental Chemistry, Kyoto University Aug.31 - Sep.1, 2011, Invited talk
H. Fukui, Y. Inoue, Y. Shigeta, M. Nakano, B. Champagne
Second Hyperpolarizabilities of Open-Shell Singlet Metal-Metal Multiple Bonded Systems
7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII) 2011 Sep. 2 - Sep. 8, 2011 Waseda Univ. Tokyo, Japan, 4B2-3C Sep. 4 Oral
T. Minami, M. Nakano, F. Castet
Density Functional Theory Study on Charge-Transfer and Local Excitation States of Pentacene/C60 Model Complex
7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII) 2011 Sep. 2 - Sep. 8, 2011 Waseda Univ. Tokyo, Japan, 4B2-2C Sep. 4 Oral
M. Nakano, T. Minami, K. Yoneda, S. Muhammad, R. Kishi, Y. Shigeta, T. Kubo, L. Rougier, B. Champagne, K. Kamada, K. Ohta
Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Molecular Systems by an External Electric Field and Donor-Acceptor Substitution
7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII) 2011 Sep. 2 - Sep. 8, 2011 Waseda Univ. Tokyo, Japan, 3D2-3I Sep. 3 Invited talk
Y. Shigeta, T. Inui, K. Okuno, T. Baba, R. Kishi, M. Nakano
Classical Cumulant Dynamics
7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII) 2011 Sep. 2 - Sep. 8, 2011 Waseda Univ. Tokyo, Japan, 3B2-6C Sep. 3 Invited talk
Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shabbir Muhammad, Yasuteru Shigeta, Akihiro Shimizu, Takashi Kubo, Edith Botek, Léa Rougier, Raphaël Carion, Benoît Champagne, Kenji Kamada, Koji Ohta
Open-Shell Molecular Systems for Nonlinear Optics
16th International Workshop on Quantum Systems in Chemistry and Physics ( QSCP-XVI) in Kanazawa, Japan on September 11-17, 2011, Invited talk, Sep. 16
中野　雅由（大阪大学大学院基礎工学研究科）
開殻性が開く非線形光学物性
東京大学物性研究所　理論セミナー, ２０１０年１１月　１９日, 依頼講演

2010

中野　雅由（阪大）
「開殻性が開く新奇な光物性」
シンポジウム「電子状態理論の新機軸」自然科学研究機構　岡崎コンファレンスセンター　２０１０年８月９、１０日, 招待講演
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Benoît Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
Static Electric Field Effect on Third-Order Nonlinear Optical (NLO) Properties of Singlet Diradical Molecules: Toward the Realization of an Electric Field Induced Open-Shell NLO Switch
International conference of computational methods in science and engineering 2010 (ICCMSE), Greece, 4-8 Oct. 2010, 4 Oct. invited talk (2010).
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Benoît Champagne, Edith Botek, Koji Ohta, Kenji Kamada, and Takashi Kubo
Static Electric Field Effect on Third-Order Nonlinear Optical (NLO) Properties of Singlet Diradical Molecules: Toward the Realization of an Electric Field Induced Open-Shell NLO Switch
International conference of computational methods in science and engineering 2010 (ICCMSE), Greece, 4-8 Oct. 2010, 5 Oct. invited talk (2010).
Hitoshi Fukui, Edith Botek, Benoît Champagne, Yasuteru Shigeta, and Masayoshi Nakano
Relationship between Second Hyperpolarizability and Diradical Character in Open-Shell Singlet Metal-Metal Multiply bonded Systems
International conference of computational methods in science and engineering 2010 (ICCMSE), Greece, 4-8 Oct. 2010, 5 Oct. talk (2010).
Takuya Minami, Masayoshi Nakano
Theoretical Study on Electromagnetically Induced Transparency in Molecular Aggregate Models Using Quantum Liouville Equation Method
International conference of computational methods in science and engineering 2010 (ICCMSE), Greece, 4-8 Oct. 2010, 4 Oct. talk (2010).
Ryohei Kishi, Hiroaki Fujii, Takuya Minami, Yasuteru Shigeta, and Masayoshi Nakano
Ab Initio Molecular Orbital-Configuration Interaction Based Quantum Master Equation (MOQME) Approach to the Dynamic First Hyperpolarizabilities of Asymmetric π-Conjugated Systems
International conference of computational methods in science and engineering 2010 (ICCMSE), Greece, 4-8 Oct. 2010, 4 Oct. invited talk (2010).
Ryohei Kishi, Masayoshi Nakano, Hitoshi Fukui, Kyohei Yoneda, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne
Spin-unrestricted density functional theory study on the electronic structures and optical properties of open-shell extended π-conjugated systems
Pacifichem 2010, Honolulu, Hawaii, USA, PM63. Dec.15-20, 2010, Dec.16, Oral (2010).
Ryohei Kishi, Takuya Minami, Hiroaki Fujii, Masayoshi Nakano
Quantum dynamics in (non)linear optical responses of open-shell singlet systems: Broken-symmetry DFT based quantum master equation (BS-DFTQME) approach
Pacifichem 2010, Honolulu, Hawaii, USA, Dec.15-20, 2010, Dec 16, Oral (2010).
Masayoshi Nakano, Hitoshi Fukui, Kyohei Yoneda, Takuya Minami, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoit Champagne
Field effects on the third-order nonlinear optical properties of singlet diradical systems
Pacifichem 2010, Honolulu, Hawaii, USA, Dec.15-20, 2010, Dec.16, Oral (2010).
Yasuteru Shigeta
Theoretical study on artificial and mismatch DNA bases
Symposium #5, Pacifichem 2010, USA, Dec.15-20, 2010, invited (2010).
岸亮平
理論化学の手法に基づく量子マスター方程式法による電子ダイナミクスの理論研究：分子・分子集団系の励起移動と光学応答特性
触媒学会コンピュータ部会セミナー, 12月4日, 豊中キャンパス　大阪大学理学部, 依頼講演

2009

中野雅由（阪大院基礎工）
「開殻分子系の非線形光学物性の理論」
科研費　特定領域研究　「実在系の分子理論」　第四回公開シンポジウム, ５月29-30日　東京大学本郷キャンパス武田先端知ビル武田ホール, 依頼講演
H. Takahashi, K. Kubota, H. Fukui, T. Minami, K. Yoneda, R. Kishi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, and M. Nakano
Solvation effects on the (hyper)polarizabilities of a solute presenting singlet diradical character
ISNA-13 satellite symposium "Diradicals and Multiradicals: Theory and Experiment" Namur, FUNDP, Belgium, 26 July - 28 July, 2009, Invited talk
Masayoshi Nakano*, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
One- and Two-Photon Absorptions in Open-Shell Singlet Systems
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September – 04 October 2009, Sep. 29, Invited talk
Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Takashi Kubo, Kenji KAMADA, Koji Ohta, Benoît Champagne, Edith Botek, Takao Tsuneda and Masayoshi Nakano
“Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems”
ICCMSE 2009, , Hotel Rodos Palace, Rhodes, Greece, 29 September - 04 October 2009, (Oct. 1, 2009), Oral
Ryohei Kishi,* Takuya Minami, Kyohei Yoneda, and Masayoshi Nakano
Broken-Symmetry MO-CI Quantum Master Equation Approach to Exciton Dynamics in Open-Shell Singlet Systems
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September – 04 October 2009, Oct.1 Invited talk
Masayoshi Nakano*, Kyohei Yoneda, Hiroshi Nagai, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, and Edith Botek
Spin Polarization and Third-Order Nonlinear Optical Properties of Open-Shell Singlet Graphene Nanoflakes
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September – 04 October 2009, Oct.1 Invited talk
Hideaki Takahashi,* Kazuki Kubota, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo,* Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Masayoshi Nakano
Electron Donor Solvent Effects on the (Hyper)Polarizabilities of a Solute Presenting Singlet Diradical Character
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September – 04 October 2009, Oct.1 Invited talk
Takuya Minami, Kyohei Yoneda, Ryohei Kishi, Masayoshi Nakano
“Oscillatory and Rotatory Exciton Recurrence Motions in Double-Ring Molecular Aggregates Controlled by Two-Mode Circular-Polarized Laser Field”
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September - 04 October 2009, (Oct. 3, 2009), Oral
H. Fukui, T. Minami, K. Yoneda, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, E. Botek , B. Champagne, and M. Nakano
Third-order nonlinear optical properties of square planar metal complexes involving o-semiquinonato type ligands
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September – 04 October 2009, Oct.1 Invited talk
Hitoshi Fukui, Kyohei Yoneda, Edith Botek, Benoît Champagne, and Masayoshi Nakano
“Second Hyperpolarizabilities of Singlet Diradical Compounds and Their Radical Ions”
ICCMSE 2009, Hotel Rodos Palace, Rhodes, Greece, 29 September - 04 October 2009, (Oct. 1, 2009), Oral
Masayoshi Nakano (Osaka University)
“Open-Shell Molecules for Nonlinear Optics”
International Symposium on "Molecular Theory for Real Systems", January 7-9, 2010 at Fukui Institute for Fundamental Chemistry, Kyoto University, Japan, invited talk

2008

M. Nakano, R. Kishi, H. Fukui, T. Minami, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek
Theoretical Study on Nonlinear Optical Properties of Diradical Molecular Systems
Frontiers in Chemistry and Interface with Biology and Physics, Osaka Univ., Japan, June (2008).
R. Kishi, T. Minami, H. Fukui, H. Takahashi, M. Nakano
An initio MO-CI based quantum master equation approach to exciton dynamics in supermolecular systems
Frontiers in Chemistry and Interface with Biology and Physics, Osaka Univ., Japan, June (2008).
M. Nakano, H. Fukui, H. Nagai, T. Minami, K. Yoneda, R. Kishi, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek
Third-Order Nonlinear Optical Properties of Open-Shell Systems: Diradical Character and Spin State Dependences
ICCMSE 2008, Hotel Belvedere Imperial, Hersonissos, Crete, Greece, September (2008).
T. Minami, H. Fukui, H. Nagai, K. Yoneda, R. Kishi, H. Takahashi, M. Nakano
Quantum Master Equation Approach to Exciton Recurrence Motion in A Ring-Shaped Aggregate Complex Induced by Circular-Polarized Laser Field
ICCMSE 2008, Hotel Belvedere Imperial, Hersonissos, Crete, Greece, September (2008).
H. Takahashi, Y. Iwata, R. Kishi, M. Nakano
A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility
ICCMSE 2008, Hotel Belvedere Imperial, Hersonissos, Crete, Greece, September (2008).
Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami Kyohei Yoneda, Hideaki Takahashi
Theoretical Study on Open-Shell Nonlinear Optical Molecular Systems and a Development of a Novel Computational Scheme of Exciton Dynamics
AsiaNANO 2008, Biopolis in Singapore, November (2008).
Masayoshi Nakano
Seminar in NangYang Technological University, Third-Order Nonlinear Optcal Properties of Open-Shell Systems: Diradical Character and Spin State Dependences
NangYang Technological University, Taiwan, November (2008).

2007

M. Nakano
Theoretical and Computational Design of Open-Shell Nonlinear Optical Systems
Multi-scale and Large-scale Simulation in DoD Materials Science, 14-15 June 2007, MITRE Cooporation, McLean, VA, USA (Invited talk)
M. Nakano
Theoretical Study on Open-Shel Nonlinear Optical Molecular Systems
ACPTCC (The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry) Jiuhua Spa and Resort, Beijing, Sep. 22-25, (Invited talk)
Masayaoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takahashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne and Edith Botek
Second Hyperpolarizabilities (γ) of 1,3-Dipole Systems: Diradical Charecter Dependence of γ
ICCMSE 2007, Corfu, Greece, 2007. Sep. 25-30 (Invited talk Sep. 26)
Masayoshi NAKANO
ICCMSE 2007, Spin State Dependence of Second Hyperpolarizabilities of Zethrenes
Corfu, Greece, 2007. Sep. 25-30, (Invited talk Sep. 26)

2006

H. Takahashi, H. Ohno, Y. Iwata, S. Furukawa, M. Nakano
Quantum Chemical Calculation of the Free Energy Change for the One-Electron Reduction of a Cofactor in Aqueous Solution
Materials oriented Quantum chemistry, Satellite Symposium of XIIth International Congress of Quantum Chemistry, Senri Life Science Center, Osaka, 2006, May 27-29 (Invited talk)
Masayoshi NAKANO
Theoretical Study on Open-shell Systems
Symposium in the Graduate School of Engineering Science Organic Materials and Carbon Nano Science: Development of Molecular Electronics, June 5, 2006 Osaka university (Solicited talk)
Ryohei Kishi, Suguru Ohta, Hideaki Takahashi, Shin-ichi Furukawa, Masayoshi Nakano
Ab initio MO-CI based quantum master equation approach to exciton dynamics of double fan-shaped dendrimers
The International Conference of Science and Technology of Synthetic Metals (ICSM) 2006, Dublin, Ireland, July 2-7, 2006 (Oral)
Masayoshi NAKANO
Theoretical Srudy on exciton dtynamics of dendritic systems
International Symposium on Frontiers on Nanoscale Science Technology & Education, Aug. 15-19, 2006 Cochin, Taj Malabar hotel, India (Invited talk)
M.Nakano
Theoretical Study on Nonlinear Optical Property of Open-Shell Molecules
Seminar in Namur University, “An afternoon trip in nonlinear optics. Experiment,simulation, and interpretation” Sep. 22, 2006 (Invited talk)
Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek and Kizashi Yamaguchi
Theoretical Study on the Second hyperpolarizabiliies of Diphenalenyl Radical Systems
International conference of computational methods in science and engineering 2006 (ICCMSE), Greece, 27 Oct.-1 Nov. 2006, 31 Oct. (Invited talk)
Hideaki Takahashi, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, and Masayoshi Nakano
A novel quantum chemical approach to the free energy calculation for the one-electron reduction of coenzyme in solution and biological system
International conference of computational methods in science and engineering 2006 (ICCMSE), Greece, 27 Oct.-1 Nov. 2006, 31 Oct. (Oral)

2005

Shin-ichi FURUKAWA, Tomoshige NITTA and Masayoshi NAKANO
Development of a Non-Equilibrium Molecular Dynamics Technique Suitable for Permeation Simulations of Gas Mixtures through Membranes
The 7th International Conference on Separation Science and Technology -Between KOREA and JAPAN-, Korea, 2005. 8. 17-19 (MS120)
Shin-ichi FURUKAWA, Tomoshige NITTA and Masayoshi NAKANO
Molecular Simulation Studies toward High Performance Inorganic Membranes
China/USA./Japan Joint Chemical Engineering Conference, China, 2005. 10. 11-13 (SE10B-3)
Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi, Furukawa Masayoshi Nakano
Free Energy Calculation for the Reaction that Proceeds via Singlet Biradical Transition State: Dehydration Reaction of Alcohol in Hot Water
International conference of computational methods in science and engineering 2005 (ICCMSE), Greece, 21-26 Oct. 2005 (22 Oct. solicited talk)
M. Nakano
Theoretical Study on Open-shell Systems,
International conference of computational methods in science and engineering 2005 (ICCMSE), Greece, 21-26 Oct. 2005 (24 Oct. invited talk)
M. Nakano, R. Kishi, N. Nakagawa, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, S. Yamada, K. Yamaguchi
Theoretical study on the second hyperpolarizabilities of diradical molecular systems
Pacifichem 2005, Hawaii Dec. 17, (Oral 622)

量子化学工学グループ（中野研究室）

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