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• 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

  • scattering 100%
  • musculoskeletal system 57%
  • insulators 35%
  • orthogonality 29%
  • alternations 29%
  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

  • graphite 100%
  • analogs 94%
  • atoms 59%
  • energy 34%
  778 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Nanoring 100%
  • Chiral Recognition 83%
  • amino acids 81%
  • peptides 77%
  • Amino Acids 49%
  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 1, In: journal of the physical society of japan. 71, 9, p. 2295-2303 9 p.

  研究成果: Article › 査読

  • ground state 100%
  • configurations 40%
  • electrons 31%
  1 被引用数 (Scopus)

• Theoretical possibility of the stable high spin multiple states in the boron-carbon layered systems

  Takahashi, N., Takeuchi, J. O. & Takeda, K., 2000, In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals. 340, p. 121-126 6 p.

  研究成果: Conference article › 査読

  • Benzene 100%
  • Boron 93%
  • benzene 81%
  • Aromatic polymers 77%
  • boron 71%
  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 25, In: Journal of Physical Chemistry A. 108, 12, p. 2290-2304 15 p.

  研究成果: Article › 査読

  • caps 100%
  • Electron Spin 78%
  • Quinodimethane 76%
  • Ground State 74%
  • ground state 62%
  14 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, 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

  • Nanorings 100%
  • Peptides 65%
  • Nanotubes 62%
  • Amino acids 58%
  • amino acids 57%
  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 28, In: Physical Chemistry Chemical Physics. 23, 8, p. 4509-4516 8 p.

  研究成果: Article › 査読

  Open Access

  • density functional theory 100%
  • adsorption 99%
  • Density Functional Theory 80%
  • hydrogen 79%
  • predictions 69%
  1 被引用数 (Scopus)

• Theoretical prediction of S Kβ fine structures in PIXE-induced XRF spectra

  Uda, M., Yamamoto, T. & Tatebayashi, T., 1999 4 2, In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 150, 1-4, p. 55-59 5 p.

  研究成果: Conference article › 査読

  • Spectrometers 100%
  • contaminants 87%
  • fine structure 70%
  • spectrometers 64%
  • Crystals 55%
  9 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 1, In: Journal of biochemistry. 133, 3, p. 335-342 8 p.

  研究成果: Article › 査読

  • Aminobutyrates 100%
  • Glutamic Acid 72%
  • Ligands 48%
  • Cations 34%
  • Acid 23%
  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 1, In: Computational and Theoretical Chemistry. 1061, p. 72-79 8 p.

  研究成果: Article › 査読

  • Ionic Liquids 100%
  • Ionic Liquid 43%
  • Chemical Potential 32%
  • liquids 30%
  • solvent extraction 25%
  4 被引用数 (Scopus)

• Theoretical Shannon capacity performance of nonlinearly amplified uplink OFDMA signals in the presence of terminal mobility

  Yamaguchi, T., Nishimura, K. & Maehara, F., 2016 7 2, 2016 IEEE 84th Vehicular Technology Conference, VTC Fall 2016 - Proceedings. Institute of Electrical and Electronics Engineers Inc., 7881256. (IEEE Vehicular Technology Conference; vol. 0).

  研究成果: Conference contribution

  • Uplink 100%
  • Orthogonal Frequency Division multiple Access (OFDMA) 100%
  • Frequency division multiple access 63%
  • Interference 60%
  • Subcarrier Allocation 58%
  2 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

  • metal oxides 100%
  • transition metals 86%
  • orbits 75%
  • ground state 45%
  • excitation 33%

• Theoretical studies of the molecular and electronic structures of polyarsine

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

  研究成果: Article › 査読

  • Electronic structure 100%
  • Molecular structure 87%
  • molecular structure 71%
  • Ladders 54%
  • electronic structure 50%
  5 被引用数 (Scopus)

• Theoretical Studies on Electronic Structures of Polypeptide Chains

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

  研究成果: Article › 査読

  • polypeptides 100%
  • amino acids 93%
  • electronic structure 60%
  • electronics 41%
  • peptides 29%
  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 1, In: Japanese journal of applied physics. 52, 7 PART 1, 076302.

  研究成果: Article › 査読

  • Proton transfer 100%
  • Dimers 82%
  • ammonium nitrates 81%
  • Nitrates 68%
  • Monomers 64%
  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 1, In: International Journal of Quantum Chemistry. 65, 5, p. 839-855 17 p.

  研究成果: Article › 査読

  • catalytic activity 100%
  • alkenes 99%
  • epoxidation 96%
  • silver 63%
  • oxidation 56%
  31 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

  • Unimolecular Reaction 100%
  • Isothiazole 55%
  • Dioxygen 53%
  • Bimolecular Reaction 45%
  • Hypervalence 43%
  6 被引用数 (Scopus)

• Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

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

  研究成果: Article › 査読

  • Cellobiose 100%
  • glucose 90%
  • hydrolysis 90%
  • Ionic Liquid 59%
  • Glucose 58%
  22 被引用数 (Scopus)

• Theoretical study of decomposition of methanediol in aqueous solution

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

  研究成果: Article › 査読

  • Methanediol 100%
  • aqueous solutions 51%
  • decomposition 42%
  • water 32%
  • Aqueous Solution 29%
  13 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

  • Oligomers 100%
  • oligomers 80%
  • Oligomer 55%
  • Polymers 50%
  • polymers 40%
  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

  • Density Functional Theory 100%
  • Stabilization Energy 96%
  • Bond Energy 90%
  • Hydrocarbon 57%
  • Force 54%
  9 被引用数 (Scopus)

• Theoretical Study of Formation of Methanol under Hydrothermal Conditions

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

  研究成果: Article › 査読

  • formaldehyde 100%
  • methyl alcohol 83%
  • Formaldehyde 69%
  • carbon compounds 66%
  • Methanol 49%

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

  研究成果: Article › 査読

  • Hypervalence 100%
  • Pentalene 42%
  • Bond Energy 31%
  • Density Functional Theory 17%
  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 14, In: Physical Review B - Condensed Matter and Materials Physics. 89, 16, 165115.

  研究成果: Article › 査読

  • Spin orbit coupling 100%
  • Hubbard model 97%
  • Hubbard Model 84%
  • Coulomb interactions 76%
  • Ground state 71%
  40 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

  • insulators 100%
  • orbits 98%
  • oxides 84%
  • approximation 71%
  • electron scattering 60%
  2 被引用数 (Scopus)

• Theoretical study of oxygen adsorption energy on supported metal cluster using d-band center theory and HSAB concept

  Miura, K., Watanabe, R. & Fukuhara, C., 2020 6, In: Surface Science. 696, 121601.

  研究成果: Article › 査読

  • metal clusters 100%
  • Adsorption Energy 85%
  • Adsorption 79%
  • Acids 74%
  • acids 73%
  2 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • epoxidation 100%
  • alkenes 73%
  • porphyrins 72%
  • ruthenium 70%
  • Porphyrin 48%
  13 被引用数 (Scopus)

• Theoretical study of the electronic and molecular structures of BC polygonal membered rings

  Takeuchi, J. O., Takahashi, N., Kitaichi, I., Sato, T. & Takeda, K., 2000, In: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals. 340, p. 373-378 6 p.

  研究成果: Conference article › 査読

  • Orbital calculations 100%
  • Molecular orbitals 88%
  • Electronic structure 76%
  • Molecular structure 67%
  • Spin State 58%

• 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

  • Electronic structure 100%
  • Molecular structure 87%
  • Boron 76%
  • molecular structure 71%
  • Electrons 67%
  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, In: Bulletin of the Chemical Society of Japan. 69, 7, p. 1893-1899 7 p.

  研究成果: Article › 査読

  • Polarization 100%
  • Electronic State 98%
  • Electron Density 81%
  • Orbital 73%
  • Ligand 58%
  3 被引用数 (Scopus)

• Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction

  Miura, K., Kimata, F., Watanabe, R. & Fukuhara, C., 2021 2, In: Surface Science. 704, 121747.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Adsorption Energy 69%
  • Chemical potential 66%
  • Adsorption 65%
  • Oxides 57%

• 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 9, In: Journal of Physics Condensed Matter. 21, 6, 064230.

  研究成果: Article › 査読

  • Photons 100%
  • Tunneling 86%
  • Electrons 85%
  • Quantum Dot 75%
  • quantum dots 65%
  2 被引用数 (Scopus)

• Theoretical study of water cluster catalyzed decomposition of formic acid

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

  研究成果: Article › 査読

  • formic acid 100%
  • Catalytic Decomposition 82%
  • Formic Acid 62%
  • decomposition 53%
  • Molecular Cluster 45%
  27 被引用数 (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 5 1, In: Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

  研究成果: Article › 査読

  • Cluster Ion 100%
  • ammonia 83%
  • Collision 82%
  • Ammonia 62%
  • collisions 53%
  7 被引用数 (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 12 15, In: Chemical Physics. 262, 2-3, p. 201-210 10 p.

  研究成果: Article › 査読

  • Cluster Ion 100%
  • ammonia 83%
  • Ammonia 62%
  • thermodynamics 55%
  • Molecular Cluster 53%
  17 被引用数 (Scopus)

• Theoretical study on amphi-ionophorability of peptide nanorings

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

  研究成果: Article › 査読

  • Nanorings 100%
  • Peptides 65%
  • clathrates 63%
  • peptides 54%
  • Atoms 51%
  4 被引用数 (Scopus)

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

  Takeuchi, J. & Takeda, K., 2016 3 1, In: Japanese Journal of Applied Physics. 55, 3, 03DF09.

  研究成果: Article › 査読

  • Nanorings 100%
  • Peptides 65%
  • Amino acids 58%
  • amino acids 57%
  • peptides 54%
  2 被引用数 (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.

  研究成果: Article › 査読

  • Water pipelines 100%
  • Hydrostatic pressure 84%
  • Buckling 61%
  • Pipe 30%
  • Tunnels 25%
  3 被引用数 (Scopus)

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

  Nakai, H. & Baba, T., 2005 2 14, In: Journal of Molecular Structure. 735-736, SPEC. ISS., p. 211-216 6 p.

  研究成果: Article › 査読

  • Spin-Orbit Coupling 100%
  • Intersystem Crossing [Singlet->triplet] 93%
  • Excited State 65%
  • Absorption Spectrum 59%
  • Time 29%
  2 被引用数 (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 11 9, In: Chemical Physics Letters. 174, 3-4, p. 283-286 4 p.

  研究成果: Article › 査読

  • Dissociative Chemisorption 100%
  • chemisorption 76%
  • configuration interaction 71%
  • Chemisorption 62%
  • Dissociative Adsorption 57%
  47 被引用数 (Scopus)

• Theoretical study on slit experiments in Rashba electron systems

  Shimizu, K. & Mochizuki, M., 2020 1 13, In: Physical Review B. 101, 4, 045301.

  研究成果: Article › 査読

  • Electrons 100%
  • slits 92%
  • Orbits 87%
  • Electron Spin 82%
  • Electron Particle 53%
  2 被引用数 (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

  研究成果: Article › 査読

  • Lithium-ion batteries 100%
  • Density functional theory 46%
  • Energy 43%
  • Cathode materials 43%
  • Cobalt 35%
  4 被引用数 (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 3, In: Physical Review Materials. 4, 3, 034404.

  研究成果: Article › 査読

  • Skyrmion 100%
  • destabilization 60%
  • axial strain 58%
  • stabilization 42%
  • Stabilization 41%

• 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 10 16, In: Physical Review A - Atomic, Molecular, and Optical Physics. 80, 4, 042709.

  研究成果: Article › 査読

  • electron impact 100%
  • ionization 70%
  • excitation 48%
  • energy dissipation 32%
  • orbitals 28%
  2 被引用数 (Scopus)

• Theoretical study on the electronic spectrum of TcO₄^-

  Hasegawa, J., Toyota, K., Hada, M., Nakai, H. & Nakatsuji, H., 1995 12 1, In: Theoretica Chimica Acta. 92, 6, p. 351-359 9 p.

  研究成果: Article › 査読

  • permanganic acid 100%
  • electronic spectra 65%
  • Theoretical Models 46%
  • symmetry 33%
  • Energy 26%
  7 被引用数 (Scopus)

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

  Takeda, K., Shiraishi, K. & Matsumoto, N., 1990 1, In: Journal of the American Chemical Society. 112, 13, p. 5043-5052 10 p.

  研究成果: Article › 査読

  • Electronic structure 100%
  • Copolymers 80%
  • Polysilanes 70%
  • Skeleton 69%
  • Theoretical Models 55%
  47 被引用数 (Scopus)

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

  Nakata, A., Baba, T., Takahashi, H. & Nakai, H., 2004 1 30, In: Journal of Computational Chemistry. 25, 2, p. 179-188 10 p.

  研究成果: Article › 査読

  • Excited States 100%
  • Psoralen 97%
  • Thymine 73%
  • Ultraviolet 66%
  • Excited State 55%
  13 被引用数 (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 7 28, In: Journal of Physical Chemistry C. 120, 29, p. 15722-15728 7 p.

  研究成果: Article › 査読

  • Amino acids 100%
  • amino acids 96%
  • Basic Solution 74%
  • Acidic Solution 62%
  • L-Homocysteine 34%
  2 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Electron Correlation 100%
  • Excited State 66%
  • Ground State 66%
  • ground state 55%
  • Orbital 46%
  54 被引用数 (Scopus)