197 論文リスト (平成 22 年度分) 発 表 者 掲 載 誌 題 名 Suehiro Iwata J. Phys. Chem. A 114 (2010) 8697-8704 Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction Suehiro Iwata 豊田研究報告 63 (2009) 37-50 Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction Soichi Shirai, Suehiro Iwata, Takao Tani, and Shinji Inagaki J.Phys.Chem. A. submitted Ab initio Studies of Aromatic Excimers with Multicon- figurational Quasi-degenerated Perturbation Theory Suehiro Iwata J.Phys.Chem. A. submitted Dispersion Correction Energy Based on Locally Projected Molecular Orbitals Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa Proceedings Interfinish 2010 (to appear) Multi-scale kinetic Monte Carlo simulation of electro- deposition and its application to industries Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa ECS Transactions, 28 (29) 1-7 Simulation of Three-Dimensional Solid-by-Solid Model and Application to Electrochemical Engineering Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa Proceedings 218 ECS (to appear) Multi-scale Molecular Simulation of Crystal Growth and Mass Transport in Solution in Copper Electrodeposition 樋 渡 保 秋 豊田研究報告 63 (2010) 51-62 非平衡過程のコンピュータシミュレーションに関する諸問題と実 証研究 S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, Y. Kitagawa, T. Kawakami, M. Okumura, T. Takada, H. Nakamura and K. Yamaguchi Recent Progress in Coupled-Cluster Methods (J. Paldus et al, Eds, Springer, Heidelberg, 2010) 621- 648 Instability in Chemical Bonds: UNO CASCC, Resonating UCC and Approximately Projected UCC Methods to Quasi- degenerated Electronic Systems S. Nishihara, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi Int. J. Quant. Chem. 110 (2010) 3015-3026 UNO- and ULO-MRCC (Mk), AP-UCC and AP-UBD Approaches to Diradical Systems T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi Mol. Phys. 19 (2010) 2533-2541 MRCC, APUCC and APUBD calculations of didehydronat- ed species: comparison among calculated through-bond effective exchange integrals for diradicals S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi Mol. Phys. 19 (2010) 2559-2578 MkMRCC, APUCC and APUBD approaches to 1,n- didehydropolyene diradicals: the nature of through-bond exchange interactions
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197
論 文 リ ス ト (平成22年度分)
発 表 者 掲 載 誌 題 名
Suehiro Iwata J. Phys. Chem. A 114 (2010) 8697-8704
Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction
Suehiro Iwata 豊田研究報告 63 (2009) 37-50
Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction
Soichi Shirai, Suehiro Iwata, Takao Tani, and Shinji Inagaki
J.Phys.Chem. A.submitted
Ab initio Studies of Aromatic Excimers with Multi con-figura tional Quasi-degenerated Perturbation Theory
Suehiro Iwata J.Phys.Chem. A. submitted
Dispersion Correction Energy Based on Locally Projected Molecular Orbitals
Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa
Proceedings Interfinish 2010 (to appear)
Multi-scale kinetic Monte Carlo simulation of electro-deposition and its application to industries
Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa
ECS Transactions, 28 (29) 1-7
Simulation of Three-Dimensional Solid-by-Solid Model and Application to Electrochemical Engineering
Y. Kaneko, Y. Hiwatari, K. Ohara and F. Asa
Proceedings 218 ECS (to appear)
Multi-scale Molecular Simulation of Crystal Growth and Mass Transport in Solution in Copper Electrodeposition
樋 渡 保 秋 豊田研究報告 63 (2010) 51-62
非平衡過程のコンピュータシミュレーションに関する諸問題と実証研究
S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, Y. Kitagawa, T. Kawakami, M. Okumura, T. Takada, H. Nakamura and K. Yamaguchi
Recent Progress in Coupled-Cluster Methods (J. Paldus et al, Eds, Springer, Heidelberg, 2010) 621-648
Instability in Chemical Bonds: UNO CASCC, Resonating UCC and Approximately Projected UCC Methods to Quasi-degenerated Electronic Systems
S. Nishihara, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem. 110 (2010) 3015-3026
UNO- and ULO-MRCC (Mk), AP-UCC and AP-UBD Approaches to Diradical Systems
T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Mol. Phys. 19 (2010) 2533-2541
MRCC, APUCC and APUBD calculations of didehydronat-ed species: comparison among calculated through-bond effec tive exchange integrals for diradicals
S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Mol. Phys. 19 (2010) 2559-2578
Mk MRCC, APUCC and APUBD approaches to 1,n- di dehydro polyene diradicals: the nature of through-bond exchange interactions
198
論 文 リ ス ト (平成22年度分)
発 表 者 掲 載 誌 題 名
T. Saito, S. Nishihara, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Chem. Phys. Lett. 498 (2010) 253-258
A broken-symmetry study on the antomerization of cyclo-butadiene. Compar ison with UNO- and DNO-MRCC methods
T. Saito, S. Nishihara, Y. Kataoka, Y.Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
J. Phys. Chem. A114 (2010) 12116-12123
Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile
Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K.Yamaguchi
Int. J. Quant. Chem.110 (2010) 3053-3060
Development of Approximately Spin Projected Energy Deriva tives for Biradical Systems
T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M.Okumura, K. Yamaguchi
Chem. Phys. 368 (2010) 1-6
Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?
T. Saito, Y. Kataika, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
J. Mol. Struct. Theo-chem, 954 (2010) 98-104
Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin
Y. Kataoka, Y. Kitagawa, T. Saito, Y. Nakanishi, T. Matsui, K. Sato, Y. Miyazaki, T. Kawakami, M. Okumura, W. Mori, K. Yamaguchi
Bull. Chem. Soc. Jpn. 83 (2010) 1481-1488
Theoretical study on the electronic configurations and nature of chemical bonds of dirodium tetraacete complexes [Rh2(CH3COO)4(L)2(L=H2O, Free): Broken symmetry ap-proach
T. Saito, M. Shoji, H. Isobe, S. Yamanaka, Y. Kitagawa, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem. 110 (2010) 2955-2981
Theory of Chemical Bonds in Metalloenzymes. XIV. Corre-spondence between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Mono oxygenase and Related Species
K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, K. Koizumi, S. Yamada, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
Int. J. Quant. Chem. 110 (2010) 3101-3128
Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Cou-pling Reactions in the Oxygen Evolution Complex
199
論 文 リ ス ト (平成22年度分)
発 表 者 掲 載 誌 題 名
Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem. 110 (2010) 2221-2230
Sequence-dependent proton-transfer reaction in stacked GC pair III: the influence of proton transfer to conductivity
山 口 兆化学同人:化学のブレークスルー(理論化学編)2010 89-96
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J. Chem. Phys. 132, 084302-(1,12) (2010)
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N. Kishimoto, A. Borodin, T. Horio, M. Yamazaki, K. Ohno
J. Physics, Conf. Sreies, 235, 012014(1-9) (2010)
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S. Kudo, N. Kishimoto, K. Ohno
J. Physics, Conf. Sreies, 235, 012012 (1-8) (2010)
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K. Ohno, S. MaedaJ. Mol. Cat. A Chemical 324, 133-140 (2010)
A Systematic Study on the RuHCl-BINAP Catalyzed Asym-metric Hydrogenation Mechanism by the Global Reaction Route Mapping Method.
T. Iwamoto, N. Ohnishi, Z. Gui, S. Ishida, H. Isobe, S. Maeda, K. Ohno, M. Kira
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S. Maeda, K. Ohno, K. Morokuma
J. Chem. Theory Comput. 6, 1538-1545 (2010)
Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors
S. Maeda, K. Ohno, K. Morokuma
J. Phys. Chem. Letters 1, 1841-1845 (2010)
Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State
S. Ohno, K. Shudo, M. Tanaka, S. Maeda, K Ohno
J. Phys. Chem. C 114 (37), 15671-15677 (2010)
Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1)
S. Maeda, Y. Matsuda, S. Mizutani, A. Fujii, K. Ohno
J. Phys. Chem. A 114, 11896-11899 (2010)
Long-Range Migration of a Water Molecule to Catalyze a Tautomer izat ion in Photoionizat ion of the Hydrated Formamide Cluster
K. Ohno, S. Maeda Chem. Phys. Lett. 503, 322-326 (2011)
Ab initio Anharmonic Calculations of Vibrational Fre-quencies of Benzene by Means of Efficient Construction of Potential Energy Functions
X. Chen, S Yang, I. Ozeki, S. Motojima, H. Sakai and M. Abe
Mater. Technol., 28 (2010) 37-44
High performance of the tactile senser elements using spring-shaped single helix carbon microcoils grron over Fe-Ni catalysts as a sensing materials
S. Yang, X. Chen, I. Ozeki, S. Motojima, H. Sakai and M Abe
Mater. Technol., 28 (2010) 161-167
The Influence of Fe contained catalysts on the growth of single-helix carbon microcoils
T. Moyoshi, Y. Kobayashi, Y. Yasui, M. Sato,
K. Kakurai
Solid State Sciences 12 (2010) 656-659
Superconducting transition temperature and the thickness of CoO2 planes of NaxCoO2·yH2O
Y. Yasui, M. Sato and I. Terasaki
J. Phys. Soc. Jpn. 80 (2011) No. 3 to be published
Multiferroic behavior in quasi one-dimensional frustrated spin-1/2 system PbCuSO4(OH)2 with CuO2 ribbon chains
M. Sato, Y. Yasui, Y. Kobayashi, K. Sato, Y. Naito, Y. Tarui, Y. Kawamura
Solid State Sciences 12 (2010)670-675
Relationship between magnetic structure and ferro electricity of systems with CuO2 ribbon chains
S. Onari, H. Kontani, M. Sato
Phys. Rev. B 81 (2010) 060504(R)
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Y. Kawamura, T. Kai, E. Satomi, Y. Yasui, Y.Kobayashi, M. Sato
J. Phys. Soc. Jpn. 79 (2010) No. 7 073705 (1-4)
High Temperature Multiferroic State in RBaCuFeO5 (R= Y, Lu and Tm)
E. Satomi, S. C. Lee,
Y. Kobayashi, M. Sato
J. Phys. Soc. Jpn. 79 (2010) No.9 094702 (1-6)
Superconducting Transition Temperatures and Transport Properties of LaFe1-yRuyAsO0.89F0.11 and LaFeAsO0.89-xF0.11+x
Y. Kobayashi, E. Satomi, S. C. Lee, M. Sato
J. Phys. Soc. Jpn. 79 (2010) No. 9 093709 (1-4)
75As-NMR Studies of LaFeAsO1-xFx for various x values
H. Kontani, M. Sato arXiv:1005.0942
Comment on “Isoelectronic Ru substitution at Fe-site in SmFe1-xRuxAsO0.85F0.15 compound and its effects on struc-tural, superconducting and normal state properties” (arXiv: 1004.1978)
S. Tatematsu, E. Satomi, Y. Kobayashi, M. Sato
J. Phys. Soc. Jpn. 79 (2010) No. 12 123712(1-4)
Magnetic ordering in V-Layers of the Superconducting Sys-tem of Sr2VFeAsO3
T. Moyoshi, S. C. Lee, S. Tatematsu, Y. Yasui,
Y. Kobayashi, M. Sato, K. Kakurai
Physica C 470 (2010) S470-S471 Magnetic Excitations of Superconducting LaFeAsO0.89F0.11
Y. Kobayashi, S. C. Lee, H. Takahashi, T. Moyoshi, M. Sato
Physica C 470 (2010) S472-S474
NMR Studies on the Superconducting Symmetry of Iron Pnictide Systems
M. Sato, Y. Kobayashi, S. C. Lee, H. Takahashi, T. Moyoshi
Physica C 470 (2010) S475-477
Distinct Physical Behaviors of LaFe1-yCoyAsO0.89F0.11 between the Superconducting and Nonsuperconducting Metallic Regions of y Divided by y ~ 0.05
M. Sato, Y. Kobayashi,
T. MoyoshiPhysica C 470 (2010) S673-S677
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Physica C 470 (2010) S752-S754 On the Non-superconducting State of NaxCoO2×yH2O
201
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Chem. Phys. Chem. 2011, 12 [1], 122-126
Persistence of iodines and deformation of molecular struc-ture in highly charged diiodoacetylene: anisotropic carbon ion emission
T. Yatsuhashi, N. Nakashima
J. Phys. Chem. A 2010, 114 [44], 11890-11895
Dissociation and multiply charged silicon ejection in high abundance from hexamethyldisilane
T. Yatsuhashi, Y. Nakahagi, H. Okamoto, N. Nakashima
J. Phys. Chem. A 2010, 114 [39], 10475-10480
Linear responce of multiphoton reaction: three-photon cycloreversion of anthracene biplanemer in solution by intense femtosecond laser pulses
T. Yatsuhashi, N. Nakashima
J. Phys. Chem. A 2010, 114 [28], 7445-7452
Formation and fragmentation of quadruply charged molec-ular ions by intense femtosecond laser pulses
D. Nishida, E. Yamade, T. Yatsuhashi, M. Kusaba, N. Nakashima
J. Phys. Chem. A 2010, 114 [18], 5648-5654
Reduction of Sm3+ to Sm2+ by an intense femtosecond laser pulse in solution
T. Nishino, S. Kanata, Y. Umezawa
Chemical Communica-tions, in press
Selective Visualization of Point Defects in Carbon Nano-tubes at the Atomic Sca le by an Elect ron-Donat ing Mole cular Tip
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