中井 浩巳

研究成果

年別の研究成果 1990 2005 2007 2009 2010 2011 2012 2013 2015 2016 2017 2018 2019 2020 2021 2023

• 309 Article
• 7 Review article
• 6 Chapter
• 3 Conference contribution
• 6 その他
  • 3 Conference article
  • 2 Comment/debate
  • 1 Editorial

年別の研究成果

年別の研究成果

検索結果

• Article

  Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

  Nakajima, Y., Seino, J. & Nakai, H., 2016 5月 10, In: Journal of chemical theory and computation. 12, 5, p. 2181-2190 10 p.

  研究成果: Article › 査読

  • Hartree-Fock Method 100%
  • Hamiltonians 86%
  • Hamiltonian 83%
  • gradients 47%
  • Molecules 47%
  7 被引用数 (Scopus)

• Implementation of divide-and-conquer method including hartree-fock exchange interaction

  Akama, T., Kobayashi, M. & Nakai, H., 2007 9月, In: Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

  研究成果: Article › 査読

  • Divide and conquer 75%
  • Exchange Interaction 64%
  • Density Functional Theory 41%
  • Energy 27%
  • Density of State 20%
  98 被引用数 (Scopus)

• Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

  Kobayashi, M. & Nakai, H., 2006 3月 10, In: Chemical Physics Letters. 420, 1-3, p. 250-255 6 p.

  研究成果: Article › 査読

  • Density Matrix 100%
  • quadratures 37%
  • Energy 34%
  • energy 21%
  • numerical integration 19%
  34 被引用数 (Scopus)

• Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

  Romero, J., Charry, J. A., Nakai, H. & Reyes, A., 2014 1月 20, In: Chemical Physics Letters. 591, p. 82-87 6 p.

  研究成果: Article › 査読

  • Self-Energy 100%
  • Quasiparticle 95%
  • Electron Binding Energy 86%
  • Electron Spin 49%
  • Error 44%
  12 被引用数 (Scopus)

• Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

  Seino, J. & Nakai, H., 2016 9月 30, In: Journal of Computational Chemistry. p. 2304-2315 12 p.

  研究成果: Article › 査読

  • Electron Correlation Energy 100%
  • Model Fitting 89%
  • Limit Set 84%
  • Extrapolation 57%
  • Error 55%
  6 被引用数 (Scopus)

• Interpretation of intermolecular geometric isotope effect in hydrogen bonds: Nuclear orbital plus molecular orbital study

  Ikabata, Y., Imamura, Y. & Nakai, H., 2011 3月 3, In: Journal of Physical Chemistry A. 115, 8, p. 1433-1439 7 p.

  研究成果: Article › 査読

  • isotope effect 100%
  • hydrogen bonds 95%
  • Isotope Effect 93%
  • molecular orbitals 90%
  • Molecular Orbital 83%
  23 被引用数 (Scopus)

• Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

  Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 10月 21, In: Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

  研究成果: Article › 査読

  • isotope effect 100%
  • Isotopes 99%
  • Isotope Effect 93%
  • molecular orbitals 90%
  • Ab Initio Calculation 79%
  13 被引用数 (Scopus)

• Is oxygen diffusion faster in bulk ceo2 or on a (111)-ceo2 surface? a theoretical study

  Sakti, A. W., Chou, C. P., Nishimura, Y. & Nakai, H., 2021 4月, In: Chemistry Letters. 50, 4, p. 568-571 4 p.

  研究成果: Article › 査読

  • Diffusion 100%
  • Dioxygen 78%
  • Tight-Binding Method 60%
  • Surface 51%
  • Metal Oxide 33%
  3 被引用数 (Scopus)

• Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

  Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 10月 21, In: Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

  研究成果: Article › 査読

  • Polyenes 100%
  • Hartree-Fock Method 93%
  • Polyene 78%
  • Error 38%
  • cut-off 37%
  40 被引用数 (Scopus)

• Kinetic energy decomposition scheme based on information theory

  Imamura, Y., Suzuki, J. & Nakai, H., 2013 12月 15, In: Journal of Computational Chemistry. 34, 32, p. 2787-2795 9 p.

  研究成果: Article › 査読

  • Kinetic energy 100%
  • Kinetic Energy 96%
  • Information Theory 90%
  • Decompose 53%
  • Partitioning 33%

• Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

  Yoshikawa, T., Yoshihara, J. & Nakai, H., 2020 1月 14, In: Journal of Chemical Physics. 152, 2, 024102.

  研究成果: Article › 査読

  • Coupled Cluster 100%
  • Polarizability 81%
  • Random Phase Approximation 63%
  • Excited State 63%
  • Tight Binding Model 52%
  9 被引用数 (Scopus)

• Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

  Komoto, N., Yoshikawa, T., Nishimura, Y. & Nakai, H., 2020 4月 14, In: Journal of chemical theory and computation. 16, 4, p. 2369-2378 10 p.

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • Excited states 97%
  • Ground state 88%
  • Tight-Binding Method 87%
  • Lowest Unoccupied Molecular Orbital 66%
  20 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

  Imamura, Y., Kobayashi, R. & Nakai, H., 2011 3月 28, In: Journal of Chemical Physics. 134, 12, 124113.

  研究成果: Article › 査読

  • linearity 100%
  • Orbital 86%
  • density functional theory 80%
  • orbitals 73%
  • Density Functional Theory 64%
  29 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

  Imamura, Y., Kobayashi, R. & Nakai, H., 2011 9月 6, In: Chemical Physics Letters. 513, 1-3, p. 130-135 6 p.

  研究成果: Article › 査読

  • linearity 100%
  • functionals 98%
  • Orbital 86%
  • density functional theory 80%
  • orbitals 73%
  25 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

  Imamura, Y., Kobayashi, R. & Nakai, H., 2013 5月 30, In: Journal of Computational Chemistry. 34, 14, p. 1218-1225 8 p.

  研究成果: Article › 査読

  • Density Functional Theory 100%
  • Linearity 73%
  • Benchmark 67%
  • Orbital 57%
  • Energy 46%
  2 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

  Imamura, Y., Kobayashi, R. & Nakai, H., 2013 2月 5, In: International Journal of Quantum Chemistry. 113, 3, p. 245-251 7 p.

  研究成果: Article › 査読

  • linearity 100%
  • Orbital 86%
  • density functional theory 80%
  • orbitals 73%
  • Density Functional Theory 64%
  5 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

  Imamura, Y., Suzuki, K., Iizuka, T. & Nakai, H., 2015 1月 2, In: Chemical Physics Letters. 618, p. 30-36 7 p.

  研究成果: Article › 査読

  • linearity 100%
  • Orbital 86%
  • Excited State 83%
  • density functional theory 80%
  • orbitals 73%
  4 被引用数 (Scopus)

• Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

  Yoshikawa, T., Kobayashi, M. & Nakai, H., 2011 10月, In: Theoretical Chemistry Accounts. 130, 2-3, p. 411-417 7 p.

  研究成果: Article › 査読

  • Hartree-Fock Calculation 100%
  • Polyene 94%
  • Electron Spin 68%
  • scaling 57%
  • perturbation 55%
  22 被引用数 (Scopus)

• Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units

  Yoshikawa, T. & Nakai, H., 2015 1月 30, In: Journal of Computational Chemistry. 36, 3, p. 164-170 7 p.

  研究成果: Article › 査読

  • Divide and conquer 100%
  • Computational Chemistry 94%
  • Electron Correlation 91%
  • Ab Initio Calculation 66%
  • Scaling 65%
  22 被引用数 (Scopus)

• Local response dispersion method in periodic systems: Implementation and assessment

  Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 2月 15, In: Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

  研究成果: Article › 査読

  • Periodic System 100%
  • Electron Configuration 83%
  • Periodic Systems 75%
  • Electron 69%
  • Density Functional 49%
  3 被引用数 (Scopus)

• Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

  Seino, J. & Nakai, H., 2012 6月 28, In: Journal of Chemical Physics. 136, 24, 244102.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hamiltonian 66%
  • Chemical Transformation 36%
  • electrons 24%
  • Hydrogen Halide 19%
  60 被引用数 (Scopus)

• Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

  Seino, J. & Nakai, H., 2012 10月 14, In: Journal of Chemical Physics. 137, 14, 144101.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hamiltonian 37%
  • Chemical Transformation 36%
  • electrons 24%
  • interactions 23%
  39 被引用数 (Scopus)

• Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

  Seino, J. & Nakai, H., 2013 7月 21, In: Journal of Chemical Physics. 139, 3, 034109.

  研究成果: Article › 査読

  • Electron Correlation Calculation 100%
  • relativistic effects 57%
  • CCSD 55%
  • scalars 36%
  • Hydrogen Halide 34%
  23 被引用数 (Scopus)

• Machine-learned electron correlation model based on correlation energy density at complete basis set limit

  Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 7月 14, In: Journal of Chemical Physics. 151, 2, 024104.

  研究成果: Article › 査読

  Open Access

  • Electron Correlation Energy 100%
  • Electron Correlation 88%
  • Coupled Cluster Singles and Doubles Theory 63%
  • flux density 59%
  • electrons 31%
  17 被引用数 (Scopus)

• Machine-learned electron correlation model based on frozen core approximation

  Ikabata, Y., Fujisawa, R., Seino, J., Yoshikawa, T. & Nakai, H., 2020 11月 14, In: Journal of Chemical Physics. 153, 18, 184108.

  研究成果: Article › 査読

  • Electron Correlation Energy 100%
  • Electron Correlation 88%
  • approximation 38%
  • flux density 34%
  • electrons 31%
  6 被引用数 (Scopus)

• Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

  Nakai, H. & Sodeyama, K., 2003 1月 15, In: Journal of Chemical Physics. 118, 3, p. 1119-1127 9 p.

  研究成果: Article › 査読

  • Many-Body Perturbation Theory 100%
  • molecular theory 85%
  • Wave Function 73%
  • Molecular Orbital 57%
  • wave functions 49%
  89 被引用数 (Scopus)

• Mechanism of photochemical reaction of permanganate ion

  Nakai, H. & Nakatsuji, H., 1994 1月 1, In: Journal of Molecular Structure: THEOCHEM. 311, p. 141-151 11 p.

  研究成果: Article › 査読

  • permanganic acid 100%
  • permanganates 91%
  • photochemical reactions 65%
  • Permanganate 62%
  • Photochemical Reaction 52%
  1 被引用数 (Scopus)

• Mechanism of photochemical reaction of permanganate ion

  Nakai, H. & Nakatsuji, H., 1994 1月 1, In: Journal of Molecular Structure. 311, p. 141-151 11 p.

  研究成果: Article › 査読

  • Permanganate 100%
  • Photochemical Reaction 83%
  • Excited State 72%
  • Ground State 57%
  • Electron Correlation 43%

• Mechanism of the partial oxidation of ethylene on an Ag surface: Dipped adcluster model study

  Nakatsuji, H., Nakai, H., Ikeda, K. & Yamamoto, Y., 1997 7月 20, In: Surface Science. 384, 1-3, p. 315-333 19 p.

  研究成果: Article › 査読

  • ethylene oxide 100%
  • inorganic peroxides 85%
  • Ethylene 82%
  • ethylene 77%
  • Oxidation 69%
  15 被引用数 (Scopus)

• Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

  Atsumi, T. & Nakai, H., 2008, In: Journal of Chemical Physics. 128, 9, 094101.

  研究成果: Article › 査読

  • self consistent fields 100%
  • interpolation 98%
  • molecular orbitals 97%
  • Molecular Orbital 90%
  • polynomials 88%
  16 被引用数 (Scopus)

• Molecular orbital study on the oxidation mechanism of hydrazine and hydroxylamine as reducing agents for electroless deposition process

  Shimada, T., Tamaki, A., Nakai, H. & Homma, T., 2007 1月, In: Electrochemistry. 75, 1, p. 45-49 5 p.

  研究成果: Article › 査読

  Open Access

  • Molecular orbitals 100%
  • Hydrazine 84%
  • Electroless plating 79%
  • Reducing agents 78%
  • Deposition Process 63%
  17 被引用数 (Scopus)

• Molecular orbital study on the reaction mechanisms of electroless deposition processes

  Homma, T., Komatsu, I., Tamaki, A., Nakai, H. & Osaka, T., 2001 9月 1, In: Electrochimica Acta. 47, 1, p. 47-53 7 p.

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • Electroless plating 79%
  • Deposition Process 63%
  • Molecular Orbital 53%
  • Metals 31%
  53 被引用数 (Scopus)

• Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations

  Ono, J., Koshimizu, U., Fukunishi, Y. & Nakai, H., 2022 5月, In: Chemical Physics Letters. 794, 139489.

  研究成果: Article › 査読

  • protease 100%
  • ligands 67%
  • Ion Pair 60%
  • Molecular Dynamics 49%
  • molecular dynamics 48%
  3 被引用数 (Scopus)

• Multiscale Simulation of Irregular Shape Evolution during the Initial Stage of Zn Electrodeposition on a Negative Electrode Surface

  Onabuta, Y., Kunimoto, M., Wang, S., Fukunaka, Y., Nakai, H. & Homma, T., 2021, (Accepted/In press) In: Journal of Physical Chemistry C.

  研究成果: Article › 査読

  • Surface diffusion 100%
  • Electrodeposition 83%
  • electrodeposition 68%
  • Adatoms 62%
  • Surface Diffusion 53%
  2 被引用数 (Scopus)

• Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics

  Uratani, H. & Nakai, H., 2023 3月 9, In: Journal of Physical Chemistry Letters. 14, 9, p. 2292-2300 9 p.

  研究成果: Article › 査読

  • poly(3-hexylthiophene-2,5-diyl) 100%
  • (6,6)-phenyl C61-butyric acid methyl ester 95%
  • Computational Chemistry 72%
  • Charge transfer 53%
  • charge transfer 35%

• Natural atomic orbital based energy density analysis: Implementation and applications

  Baba, T., Takeuchi, M. & Nakai, H., 2006 6月 12, In: Chemical Physics Letters. 424, 1-3, p. 193-198 6 p.

  研究成果: Article › 査読

  • Atomic Orbital 100%
  • flux density 64%
  • orbitals 57%
  • Partition 40%
  • Energy 38%
  25 被引用数 (Scopus)

• Natural bond orbital-based energy density analysis for correlated methods: Second-order Møller-Plesset perturbation and coupled-cluster singles and doubles

  Imamura, Y., Baba, T. & Nakai, H., 2008 7月 1, In: International Journal of Quantum Chemistry. 108, 8, p. 1316-1325 10 p.

  研究成果: Article › 査読

  • Coupled Cluster Singles and Doubles Theory 100%
  • flux density 55%
  • orbitals 49%
  • perturbation 46%
  • Diels-Alder reactions 40%
  12 被引用数 (Scopus)

• Nature of the change in the rotational barrier of the methyl group due to S₀→S₁ excitation

  Nakai, H. & Kawai, M., 1999 7月 2, In: Chemical Physics Letters. 307, 3-4, p. 272-276 5 p.

  研究成果: Article › 査読

  • Rotational Barrier 100%
  • Methyl Group 66%
  • excitation 38%
  • Hyperconjugation 33%
  • Internal Rotation 31%
  38 被引用数 (Scopus)

• Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

  Ikabata, Y., Wang, Q., Yoshikawa, T., Ueda, A., Murata, T., Kariyazono, K., Moriguchi, M., Okamoto, H., Morita, Y. & Nakai, H., 2017 12月 1, In: npj Quantum Materials. 2, 1, 33.

  研究成果: Article › 査読

  Open Access

  • Infrared absorption 100%
  • infrared absorption 63%
  • Wavelength 55%
  • Dimers 47%
  • Density functional theory 46%
  20 被引用数 (Scopus)

• New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

  Nakai, H. & Kobayashi, M., 2004 4月 11, In: Chemical Physics Letters. 388, 1-3, p. 50-54 5 p.

  研究成果: Article › 査読

  • Gaussian Type Orbital 100%
  • Calculation Algorithm 89%
  • evaluation 38%
  • Electron Particle 32%
  • electrons 25%
  4 被引用数 (Scopus)

• New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

  Kobayashi, M. & Nakai, H., 2004 9月 1, In: Journal of Chemical Physics. 121, 9, p. 4050-4058 9 p.

  研究成果: Article › 査読

  • Angular Momentum 100%
  • evaluation 43%
  • expansion 43%
  • Electron Particle 37%
  • electrons 29%
  9 被引用数 (Scopus)

• Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

  Uratani, H. & Nakai, H., 2020 6月 14, In: The Journal of Chemical Physics. 152, 22, p. 224109 1 p.

  研究成果: Article › 査読

  • Excited State 100%
  • Tight-Binding Method 93%
  • Molecular Dynamics 92%
  • Calculation Algorithm 92%
  • molecular dynamics 90%
  11 被引用数 (Scopus)

• Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

  Sodeyama, K., Miyamoto, K. & Nakai, H., 2006 4月 3, In: Chemical Physics Letters. 421, 1-3, p. 72-76 5 p.

  研究成果: Article › 査読

  • molecular orbitals 78%
  • Orbital 65%
  • orbitals 55%
  • Ab Initio Calculation 45%
  • Born-Oppenheimer approximation 35%
  10 被引用数 (Scopus)

• Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory

  Nakai, H., Sodeyama, K. & Hoshino, M., 2001 9月 7, In: Chemical Physics Letters. 345, 1-2, p. 118-124 7 p.

  研究成果: Article › 査読

  • Excited Vibrational State 100%
  • Commonwealth of Independent States 95%
  • Excited Electronic State 81%
  • Wave Function 79%
  • wave functions 35%
  21 被引用数 (Scopus)

• Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein

  Yoshikawa, T., Kobayashi, M., Fujii, A. & Nakai, H., 2013 5月 9, In: Journal of Physical Chemistry B. 117, 18, p. 5565-5573 9 p.

  研究成果: Article › 査読

  • Excited states 100%
  • Molecules 58%
  • Proteins 55%
  • proteins 48%
  • Excited State 47%
  35 被引用数 (Scopus)

• Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

  Nakai, H., 2007 11月 15, In: International Journal of Quantum Chemistry. 107, 14, p. 2849-2869 21 p.

  研究成果: Article › 査読

  • Born-Oppenheimer approximation 100%
  • Wave Function 86%
  • molecular orbitals 73%
  • Ab Initio Calculation 64%
  • Orbital 61%
  69 被引用数 (Scopus)

• Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (Hinokitiol), and protonated 4-isopropyltropolone in acetonitrile

  Hojo, M., Ueda, T., Ike, M., Okamura, K., Sugiyama, T., Kobayashi, M. & Nakai, H., 2010 5月 13, In: Journal of Chemical and Engineering Data. 55, 5, p. 1986-1989 4 p.

  研究成果: Article › 査読

  • Acetonitrile 100%
  • Nuclear magnetic resonance spectroscopy 93%
  • Aprotic Solvent 70%
  • Dihydrogen 68%
  • Quantum Chemistry 67%
  6 被引用数 (Scopus)

• One-body energy decomposition schemes revisited: Assessment of mulliken-, grid-, and conventional energy density analyses

  Kikuchi, Y., Imamura, Y. & Nakai, H., 2009 7月 9, In: International Journal of Quantum Chemistry. 109, 11, p. 2464-2473 10 p.

  研究成果: Article › 査読

  • grids 100%
  • flux density 97%
  • decomposition 92%
  • Energy 57%
  • density functional theory 46%
  11 被引用数 (Scopus)

• Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

  Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 6月, In: Chemical Physics Letters. 748, 137358.

  研究成果: Article › 査読

  Open Access

  • Kinetic Energy 100%
  • flux density 69%
  • kinetic energy 69%
  • density functional theory 66%
  • orbitals 61%
  19 被引用数 (Scopus)

• Oxidation mechanism of propylene on an Ag surface: Dipped adcluster model study

  Hu, Z. M., Nakai, H. & Nakatsuji, H., 1998 4月 10, In: Surface Science. 401, 3, p. 371-391 21 p.

  研究成果: Article › 査読

  • Epoxidation 100%
  • epoxidation 75%
  • propylene 68%
  • Propylene 67%
  • Oxidation 51%
  17 被引用数 (Scopus)