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• Article

  Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

  Yamauchi, Y., Akiba, K. Y. & Nakai, H., 2007 9月 5, In: Chemistry Letters. 36, 9, p. 1120-1121 2 p.

  研究成果: Article › 査読
  10 被引用数 (Scopus)

• Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction

  Nishimoto, Y., Kondo, H., Yamaguchi, K., Yokogawa, D., Yamaguchi, J., Itami, K. & Irle, S., 2017 5月 5, In: Journal of Organic Chemistry. 82, 9, p. 4900-4906 7 p.

  研究成果: Article › 査読
  11 被引用数 (Scopus)

• Theoretical equations on hydraulic conductivities of bentonite-based buffer and backfill for underground disposal of radioactive wastes

  Komine, H., 2008 4月 1, In: Journal of Geotechnical and Geoenvironmental Engineering. 134, 4, p. 497-508 12 p.

  研究成果: Article › 査読
  57 被引用数 (Scopus)

• Theoretical evidence for strong correlations and incoherent metallic state in FeSe

  Aichhorn, M., Biermann, S., Miyake, T., Georges, A. & Imada, M., 2010 8月 5, In: Physical Review B - Condensed Matter and Materials Physics. 82, 6, 064504.

  研究成果: Article › 査読
  187 被引用数 (Scopus)

• Theoretical framework for communicative adjustment in language acquisition

  Miyazaki, S., 2001 1月 1, In: Journal of Asian Pacific Communication. 11, 1, p. 39-60 22 p.

  研究成果: Article › 査読
  5 被引用数 (Scopus)

• Theoretical intensity distributions of K X-ray satellite spectra emitted from K and Cr

  Uda, M., Yamamoto, T., Takenaga, T. & Hayashi, K., 1998 3月, In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 136-138, p. 200-203 4 p.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical interpretation of the variety of spin gap in high-T_c cuprates

  Onoda, S. & Imada, M., 2001 1月, In: Journal of Physics and Chemistry of Solids. 62, 1-2, p. 221-224 4 p.

  研究成果: Article › 査読

• Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al₂O₃

  Mogi, M., Yamamoto, T., Mizoguchi, T., Tatsumi, K., Yoshioka, S., Kameyama, S., Tanaka, I. & Adachi, H., 2004 7月, In: Materials Transactions. 45, 7, p. 2031-2034 4 p.

  研究成果: Article › 査読

  Open Access
  20 被引用数 (Scopus)

• Theoretical investigation of kinetics of a Cu₂ S -based gap-type atomic switch

  Nayak, A., Tsuruoka, T., Terabe, K., Hasegawa, T. & Aono, M., 2011 6月 6, In: Applied Physics Letters. 98, 23, 233501.

  研究成果: Article › 査読
  10 被引用数 (Scopus)

• Theoretical investigation of local proton conductance in the proton exchange membranes

  Singh, R. K., Tsuneda, T., Miyatake, K. & Watanabe, M., 2014 7月 21, In: Chemical Physics Letters. 608, p. 11-16 6 p.

  研究成果: Article › 査読
  8 被引用数 (Scopus)

• Theoretical investigation of the breakdown electric field of SiC polymorphs

  Yamaguchi, K., Kobayashi, D., Yamamoto, T. & Hirose, K., 2018 3月 1, In: Physica B: Condensed Matter. 532, p. 99-102 4 p.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells

  Kurashige, Y., Nakajima, T., Kurashige, S., Hirao, K. & Nishikitani, Y., 2007 6月 28, In: Journal of Physical Chemistry A. 111, 25, p. 5544-5548 5 p.

  研究成果: Article › 査読
  161 被引用数 (Scopus)

• Theoretical Investigation of the H₂O₂-Induced Degradation Mechanism of Hydrated Nafion Membrane via Ether-Linkage Dissociation

  Tsuneda, T., Singh, R. K., Iiyama, A. & Miyatake, K., 2017 7月 31, In: ACS Omega. 2, 7, p. 4053-4064 12 p.

  研究成果: Article › 査読

  Open Access
  25 被引用数 (Scopus)

• Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation

  Manabe, S., Yabe, T., Nakano, A., Nagatake, S., Higo, T., Ogo, S., Nakai, H. & Sekine, Y., 2018 11月, In: Chemical Physics Letters. 711, p. 73-76 4 p.

  研究成果: Article › 査読
  17 被引用数 (Scopus)

• Theoretical investigation on the formation process of the stacking-fault triangle in the Si(111)-7 x 7 structure

  Hoshino, T., Kamijou, N., Fujiwara, H., Watanabe, T. & Ohdomari, I., 1997 12月 19, In: Surface Science. 394, 1-3, p. 119-128 10 p.

  研究成果: Article › 査読
  6 被引用数 (Scopus)

• Theoretical investigation on the Schelling's critical neighborhood demand

  Shin, J. K. & Sayama, H., 2014 5月, In: Communications in Nonlinear Science and Numerical Simulation. 19, 5, p. 1417-1423 7 p.

  研究成果: Article › 査読
  3 被引用数 (Scopus)

• Theoretically predicted picosecond optical switching of spin chirality in multiferroics

  Mochizuki, M. & Nagaosa, N., 2010 9月 28, In: Physical Review Letters. 105, 14, 147202.

  研究成果: Article › 査読
  51 被引用数 (Scopus)

• Theoretical modeling of photo-induced wave propagation in liquid-crystalline Langmuir monolayers

  Okuzono, T., Tabe, Y. & Yokoyama, H., 2004 11月 15, In: Colloids and Surfaces B: Biointerfaces. 38, 3-4 SPEC. ISS., p. 115-119 5 p.

  研究成果: Article › 査読
  4 被引用数 (Scopus)

• Theoretical modelling of electrode overvoltage for an all-solid-state electrochemical device

  Kobayashi, K. & Suzuki, T. S., 2020 6月 1, In: Japanese journal of applied physics. 59, SI, SIIG04.

  研究成果: Article › 査読
  3 被引用数 (Scopus)

• Theoretical optimization method of buffer ionic concentration for protein detection using field effect transistors

  Hideshima, S., Einati, H., Nakamura, T., Kuroiwa, S., Shacham-Diamand, Y. & Osaka, T., 2010 11月 24, In: Journal of the Electrochemical Society. 157, 12, p. J410-J414

  研究成果: Article › 査読
  21 被引用数 (Scopus)

• Theoretical Performance Analysis of Distributed Queue for Massive Machine Type Communications: Throughput, Latency, Energy Consumption

  Li, Y., Jian, X., Yu, K., Kumar, N. & Cai, S., 2022 6月 1, In: IEEE Transactions on Network and Service Management. 19, 2, p. 818-828 11 p.

  研究成果: Article › 査読

• Theoretical possibilities for the Peierls instability in polyalkylsilene

  Takeda, K. & Kagoshima, S., 1988, In: Physical Review B. 37, 11, p. 6406-6416 11 p.

  研究成果: Article › 査読
  6 被引用数 (Scopus)

• Theoretical possibility of stage corrugation in Si and Ge analogs of graphite

  Takeda, K. & Shiraishi, K., 1994, In: Physical Review B. 50, 20, p. 14916-14922 7 p.

  研究成果: Article › 査読
  855 被引用数 (Scopus)

• Theoretical possibility of the chiral recognition of amino acids by a peptide nanoring

  Takeuchi, J. & Takeda, K., 2017 10月 15, In: Computational and Theoretical Chemistry. 1118, p. 53-64 12 p.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical Possibility of the Spin Multi-Phases in the Heteroatom-Eaten π Network System

  Takahashi, N. & Takeda, K., 2002 9月 1, In: journal of the physical society of japan. 71, 9, p. 2295-2303 9 p.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in π-Conjugated System

  Hagiri, I., Takahashi, N. & Takeda, K., 2004 3月 25, In: Journal of Physical Chemistry A. 108, 12, p. 2290-2304 15 p.

  研究成果: Article › 査読
  15 被引用数 (Scopus)

• Theoretical prediction and atomic force microscope observations of the protein nanotube consisting of homo-L-amino acid penta-peptide nanorings

  Okamoto, H., Nakanishi, T., Nagai, Y., Takeda, K., Obataya, I., Mihara, H., Azehara, H. & Mizutani, W., 2003 2月, In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 42, 2 A, p. 676-679 4 p.

  研究成果: Article › 査読
  10 被引用数 (Scopus)

• Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO₂(111) surface

  Murakami, K., Mizutani, Y., Sampei, H., Ishikawa, A., Tanaka, Y., Hayashi, S., Doi, S., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2021 2月 28, In: Physical Chemistry Chemical Physics. 23, 8, p. 4509-4516 8 p.

  研究成果: Article › 査読

  Open Access
  1 被引用数 (Scopus)

• Theoretical research on structures of γ-aminobutyric acid and glutamic acid in aqueous conditions

  Odai, K., Sugimoto, T., Kubo, M. & Ito, E., 2003 3月 1, In: Journal of biochemistry. 133, 3, p. 335-342 8 p.

  研究成果: Article › 査読
  21 被引用数 (Scopus)

• Theoretical selection of most effective ionic liquids for liquid-liquid extraction of NdF₃

  Grabda, M. G., Oleszek, S., Panigrahi, M., Kozak, D., Eckert, F., Shibata, E. & Nakamura, T., 2015 6月 1, In: Computational and Theoretical Chemistry. 1061, p. 72-79 8 p.

  研究成果: Article › 査読
  6 被引用数 (Scopus)

• Theoretical studies of a three-band Hubbard model with a strong spin-orbit coupling for 5d transition metal oxide Sr₂IrO₄

  Shirakawa, T., Watanabe, H. & Yunoki, S., 2013, In: Journal of Physics: Conference Series. 454, 1, 012068.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical studies of the molecular and electronic structures of polyarsine

  Takeda, K. & Shiraishi, K., 1998 1月 1, In: Physical Review B - Condensed Matter and Materials Physics. 57, 12, p. 6989-6997 9 p.

  研究成果: Article › 査読
  5 被引用数 (Scopus)

• Theoretical Studies on Electronic Structures of Polypeptide Chains

  Takeda, K. & Shiraishi, K., 1996 1月 1, In: journal of the physical society of japan. 65, 2, p. 421-438 18 p.

  研究成果: Article › 査読
  11 被引用数 (Scopus)

• Theoretical studies on proton transfer in ammonium nitrate monomer and dimer

  Takeuchi, J., Masuda, Y., Clark, R. & Takeda, K., 2013 1月 1, In: Japanese journal of applied physics. 52, 7 PART 1, 076302.

  研究成果: Article › 査読
  2 被引用数 (Scopus)

• Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins

  Nakatsuji, H., Hu, Z. M. & Nakai, H., 1997 1月 1, In: International Journal of Quantum Chemistry. 65, 5, p. 839-855 17 p.

  研究成果: Article › 査読
  31 被引用数 (Scopus)

• Theoretical study and comparison with experiments for atacamite, Cu₂Cl(OH)₃

  Ueda, K., Takamizawa, S., Mori, W., Kubo, S. & Yamaguchi, K., 1997, In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals. 306, p. 33-40 8 p.

  研究成果: Article › 査読
  2 被引用数 (Scopus)

• Theoretical Study of Bond-Switching in 1,6-Dihydro-6athia-1,6- diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues

  Atsumi, T., Abe, T., Akiba, K. Y. & Nakai, H., 2010, In: Bulletin of the Chemical Society of Japan. 83, 5, p. 520-529 10 p.

  研究成果: Article › 査読
  6 被引用数 (Scopus)

• Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

  Nishimura, Y., Yokogawa, D. & Irle, S., 2014 5月 30, In: Chemical Physics Letters. 603, p. 7-12 6 p.

  研究成果: Article › 査読
  23 被引用数 (Scopus)

• Theoretical study of decomposition of methanediol in aqueous solution

  Inaba, S., 2015 6月 4, In: Journal of Physical Chemistry A. 119, 22, p. 5816-5825 10 p.

  研究成果: Article › 査読
  16 被引用数 (Scopus)

• Theoretical study of effective exchange integrals for ferromagnetic phenylenevinylene polymers with nitroxides. Possibilities of organic ferro- or ferri-magnetic solids

  Maruta, G., Yamaki, D., Mori, W., Yamaguchi, K. & Nishide, H., 1996, In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals. 278-279, p. 19-28 10 p.

  研究成果: Article › 査読
  10 被引用数 (Scopus)

• Theoretical study of extremely long yet stable carbon-carbon bonds: Effect of attractive C[[ampi]]pound;H interactions and small Radical Stabilization of Diamondoids

  Cho, D., Ikabata, Y., Yoshikawa, T., Jin, Y. L. & Nakai, H., 2015, In: Bulletin of the Chemical Society of Japan. 88, 12, p. 1636-1641 6 p.

  研究成果: Article › 査読
  10 被引用数 (Scopus)

• Theoretical Study of Formation of Methanol under Hydrothermal Conditions

  Inaba, S., 2020 6月 4, In: Journal of Physical Chemistry A. 124, 22, p. 4496-4505 10 p.

  研究成果: Article › 査読

• Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)

  Atsumi, T., Abe, T., Akiba, K. Y. & Nakai, H., 2010, In: Bulletin of the Chemical Society of Japan. 83, 8, p. 892-899 8 p.

  研究成果: Article › 査読
  7 被引用数 (Scopus)

• Theoretical study of insulating mechanism in multiorbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr2 IrO4

  Watanabe, H., Shirakawa, T. & Yunoki, S., 2014 4月 14, In: Physical Review B - Condensed Matter and Materials Physics. 89, 16, 165115.

  研究成果: Article › 査読
  44 被引用数 (Scopus)

• Theoretical study of J_eff = 1/2 Mott insulator in Ir oxides: A strong spin-orbit coupling vs local electron correlations

  Shirakawa, T., Watanabe, H. & Yunoki, S., 2012, In: Journal of Physics: Conference Series. 400, PART 3, 032088.

  研究成果: Article › 査読
  2 被引用数 (Scopus)

• Theoretical study of photoinduced epoxidation of olefins catalyzed by ruthenium porphyrin

  Ishikawa, A. & Sakaki, S., 2011 5月 12, In: Journal of Physical Chemistry A. 115, 18, p. 4774-4785 12 p.

  研究成果: Article › 査読
  14 被引用数 (Scopus)

• Theoretical study of the electronic and molecular structures of boron and carbon penta-hepta-membered ring networks and ScBC clusters

  Takeuchi, J., Takahashi, N. & Takeda, K., 1999, In: Physical Review B - Condensed Matter and Materials Physics. 60, 24, p. 17123-17135 13 p.

  研究成果: Article › 査読
  1 被引用数 (Scopus)

• Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF₆

  Morita, H., Nakai, H., Tomasello, P. & Nakatsuji, H., 1998 7月, In: Bulletin of the Chemical Society of Japan. 69, 7, p. 1893-1899 7 p.

  研究成果: Article › 査読
  3 被引用数 (Scopus)

• Theoretical study of the time-dependent phenomenon of photon-assisted tunneling through a charged quantum dot

  Muraguchi, M., Shiraishi, K., Okunishi, T. & Takeda, K., 2009 4月 9, In: Journal of Physics Condensed Matter. 21, 6, 064230.

  研究成果: Article › 査読
  2 被引用数 (Scopus)

• Theoretical study of water cluster catalyzed decomposition of formic acid

  Inaba, S., 2014 4月 24, In: Journal of Physical Chemistry A. 118, 16, p. 3026-3038 13 p.

  研究成果: Article › 査読
  31 被引用数 (Scopus)