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  Theoretically predicted picosecond optical switching of spin chirality in multiferroics

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

  Research output: Contribution to journal › Article › peer-review
  51 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  4 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  3 Citations (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 Nov 24, In: Journal of the Electrochemical Society. 157, 12, p. J410-J414

  Research output: Contribution to journal › Article › peer-review
  21 Citations (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 Jun 1, In: IEEE Transactions on Network and Service Management. 19, 2, p. 818-828 11 p.

  Research output: Contribution to journal › Article › peer-review

• Theoretical possibilities for the Peierls instability in polyalkylsilene

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

  Research output: Contribution to journal › Article › peer-review
  6 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  842 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  1 Citation (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  1 Citation (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 Mar 25, In: Journal of Physical Chemistry A. 108, 12, p. 2290-2304 15 p.

  Research output: Contribution to journal › Article › peer-review
  14 Citations (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 Feb, In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 42, 2 A, p. 676-679 4 p.

  Research output: Contribution to journal › Article › peer-review
  10 Citations (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 Feb 28, In: Physical Chemistry Chemical Physics. 23, 8, p. 4509-4516 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  1 Citation (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  21 Citations (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 Jun 1, In: Computational and Theoretical Chemistry. 1061, p. 72-79 8 p.

  Research output: Contribution to journal › Article › peer-review
  6 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  1 Citation (Scopus)

• Theoretical studies of the molecular and electronic structures of polyarsine

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

  Research output: Contribution to journal › Article › peer-review
  5 Citations (Scopus)

• Theoretical Studies on Electronic Structures of Polypeptide Chains

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

  Research output: Contribution to journal › Article › peer-review
  11 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  31 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  6 Citations (Scopus)

• Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

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

  Research output: Contribution to journal › Article › peer-review
  23 Citations (Scopus)

• Theoretical study of decomposition of methanediol in aqueous solution

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

  Research output: Contribution to journal › Article › peer-review
  15 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  10 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  10 Citations (Scopus)

• Theoretical Study of Formation of Methanol under Hydrothermal Conditions

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

  Research output: Contribution to journal › Article › peer-review

• 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 Aug 26, In: Bulletin of the Chemical Society of Japan. 83, 8, p. 892-899 8 p.

  Research output: Contribution to journal › Article › peer-review
  7 Citations (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 Apr 14, In: Physical Review B - Condensed Matter and Materials Physics. 89, 16, 165115.

  Research output: Contribution to journal › Article › peer-review
  43 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  14 Citations (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.

  Research output: Contribution to journal › Article › peer-review
  1 Citation (Scopus)

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

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

  Research output: Contribution to journal › Article › peer-review
  3 Citations (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 Apr 9, In: Journal of Physics Condensed Matter. 21, 6, 064230.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

• Theoretical study of water cluster catalyzed decomposition of formic acid

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

  Research output: Contribution to journal › Article › peer-review
  30 Citations (Scopus)

• Theoretical study on ammonia cluster ions: Nature of kinetic magic number

  Nakai, H., Goto, T., Okada, Y., Orii, T., Takeuchi, K., Ichihashi, M. & Kondow, T., 2000 May 1, In: Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

  Research output: Contribution to journal › Article › peer-review
  7 Citations (Scopus)

• Theoretical study on ammonia cluster ions: Nature of thermodynamic magic number

  Nakai, H., Goto, T., Ichikawa, T., Okada, Y., Orii, T. & Takeuchi, K., 2000 Dec 15, In: Chemical Physics. 262, 2-3, p. 201-210 10 p.

  Research output: Contribution to journal › Article › peer-review
  17 Citations (Scopus)

• Theoretical study on amphi-ionophorability of peptide nanorings

  Yamada, T., Takechi, K., Nakanishi, T., Okamoto, H. & Takeda, K., 2007 Nov 6, In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 46, 11, p. 7586-7595 10 p.

  Research output: Contribution to journal › Article › peer-review
  5 Citations (Scopus)

• Theoretical study on application of peptide nanoring to chiral recognition of amino acid

  Takeuchi, J. & Takeda, K., 2016 Mar, In: Japanese journal of applied physics. 55, 3, 03DF09.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

• Theoretical study on buckling of deep water pipeline under external hydrostatic pressure

  Wang, J. & Koizumi, A., 2008, In: Doboku Gakkai Ronbunshuu A. 64, 3, p. 588-602 15 p.

  Research output: Contribution to journal › Article › peer-review
  3 Citations (Scopus)

• Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives

  Nakai, H. & Baba, T., 2005 Feb 14, In: Journal of Molecular Structure. 735-736, SPEC. ISS., p. 211-216 6 p.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

• Theoretical study on molecular and dissociative chemisorptions of an O₂ molecule on an Ag surface: dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method

  Nakatsuji, H. & Nakai, H., 1990 Nov 9, In: Chemical Physics Letters. 174, 3-4, p. 283-286 4 p.

  Research output: Contribution to journal › Article › peer-review
  47 Citations (Scopus)

• Theoretical study on slit experiments in Rashba electron systems

  Shimizu, K. & Mochizuki, M., 2020 Jan 13, In: Physical Review B. 101, 4, 045301.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

• Theoretical study on stability of lithium ion battery in charging process: Analysis based on partial charge and partial energy

  Yamauchi, Y. & Nakai, H., 2013, In: Journal of the Electrochemical Society. 160, 9, p. A1364-A1368

  Research output: Contribution to journal › Article › peer-review
  4 Citations (Scopus)

• Theoretical study on stabilization and destabilization of magnetic skyrmions by uniaxial-strain-induced anisotropic Dzyaloshinskii-Moriya interactions

  Tanaka, K., Sugawara, R. & Mochizuki, M., 2020 Mar, In: Physical Review Materials. 4, 3, 034404.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (Scopus)

• Theoretical study on the dynamical correlation in Ar focusing on 3s excitation with outer-shell ionization due to electron impacts

  Watanabe, T., Domondon, A. T. & Tong, X. M., 2009 Oct 16, In: Physical Review A - Atomic, Molecular, and Optical Physics. 80, 4, 042709.

  Research output: Contribution to journal › Article › peer-review
  3 Citations (Scopus)

• Theoretical study on the electronic spectrum of TcO₄^-

  Hasegawa, J., Toyota, K., Hada, M., Nakai, H. & Nakatsuji, H., 1995 Dec 1, In: Theoretica Chimica Acta. 92, 6, p. 351-359 9 p.

  Research output: Contribution to journal › Article › peer-review
  8 Citations (Scopus)

• Theoretical Study on the Electronic Structure of Si-Ge Copolymers

  Takeda, K., Shiraishi, K. & Matsumoto, N., 1990 Jan, In: Journal of the American Chemical Society. 112, 13, p. 5043-5052 10 p.

  Research output: Contribution to journal › Article › peer-review
  48 Citations (Scopus)

• Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue

  Nakata, A., Baba, T., Takahashi, H. & Nakai, H., 2004 Jan 30, In: Journal of Computational Chemistry. 25, 2, p. 179-188 10 p.

  Research output: Contribution to journal › Article › peer-review
  13 Citations (Scopus)

• Theoretical Study on the Formation Mechanism of Amino Acid-Cu(II) Complexes on an Enantio-Sensing Device Interface

  Kunimoto, M., Sadaoka, Y., Nakanishi, T., Osaka, T. & Homma, T., 2016 Jul 28, In: Journal of Physical Chemistry C. 120, 29, p. 15722-15728 7 p.

  Research output: Contribution to journal › Article › peer-review
  3 Citations (Scopus)

• Theoretical study on the ground and excited states of MnO₄ ^-

  Nakai, H., Ohmori, Y. & Nakatsuji, H., 1991 Jan 1, In: Journal of Chemical Physics. 95, 11, p. 8287-8291 5 p.

  Research output: Contribution to journal › Article › peer-review
  55 Citations (Scopus)