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 2022

• 6901 被引用数
• 41 h-index
• 300 Article
• 6 Review article
• 4 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

• Development of Linear-Scaling Relativistic Quantum Chemistry Covering the Periodic Table

  Nakai, H., 2021 6月, In: Bulletin of the Chemical Society of Japan. 94, 6, p. 1664-1681 18 p.

  研究成果: Review article › 査読

  Open Access

  • Relativistic Calculation 100%
  • Hamiltonian 66%
  • Angular Momentum 42%
  • Hartree-Fock Method 39%
  • Pseudopotential 36%

• Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method

  Seino, J. & Nakai, H., 2015 2月 1, In: International Journal of Quantum Chemistry. 115, 5, p. 253-257 5 p.

  研究成果: Review article › 査読

  • Relativistic Calculation 100%
  • Electron Correlation 69%
  • Hamiltonian 66%
  • scaling 40%
  • relativistic theory 39%
  6 被引用数 (Scopus)

• Local response dispersion method: A density-dependent dispersion correction for density functional theory

  Ikabata, Y. & Nakai, H., 2015 2月 1, In: International Journal of Quantum Chemistry. 115, 5, p. 309-324 16 p.

  研究成果: Review article › 査読

  • density functional theory 100%
  • Density Functional Theory 80%
  • Energy 61%
  • Intermolecular Force 57%
  • interactions 51%
  11 被引用数 (Scopus)

• Local response dispersion method. II. Generalized multicenter interactions

  Sato, T. & Nakai, H., 2010 11月 21, In: Journal of Chemical Physics. 133, 19, 194101.

  研究成果: Review article › 査読

  • Potential Energy 100%
  • Polarizability 50%
  • Intermolecular Force 43%
  • potential energy 41%
  • interactions 39%
  77 被引用数 (Scopus)

• Picture-change correction in relativistic density functional theory

  Ikabata, Y. & Nakai, H., 2021 8月 7, In: Physical Chemistry Chemical Physics. 23, 29, p. 15458-15474 17 p.

  研究成果: Review article › 査読

  • density functional theory 100%
  • Density Functional Theory 80%
  • functionals 30%
  • Electron Density 29%
  • operators 23%

• Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments

  Sakti, A. W., Nishimura, Y. & Nakai, H., 2020 1月 1, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 10, 1, e1419.

  研究成果: Review article › 査読

  • Proton transfer 100%
  • Molecular Dynamics Simulation 84%
  • Molecular dynamics 61%
  • Protons 56%
  • Water 54%
  4 被引用数 (Scopus)