| Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method M Kobayashi, Y Imamura, H Nakai The Journal of chemical physics 127 (7), 2007 | 168 | 2007 |
| Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations M Kobayashi, H Nakai The Journal of chemical physics 129 (4), 2008 | 158 | 2008 |
| Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction T Akama, M Kobayashi, H Nakai Journal of Computational Chemistry 28 (12), 2003-2012, 2007 | 149 | 2007 |
| Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations M Kobayashi, H Nakai The Journal of chemical physics 131 (11), 2009 | 146 | 2009 |
| Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel … H Nishizawa, Y Nishimura, M Kobayashi, S Irle, H Nakai Journal of computational chemistry 37 (21), 1983-1992, 2016 | 111 | 2016 |
| Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix M Kobayashi, T Akama, H Nakai The Journal of chemical physics 125 (20), 2006 | 86 | 2006 |
| How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and … M Kobayashi, H Nakai Physical Chemistry Chemical Physics 14 (21), 7629-7639, 2012 | 77 | 2012 |
| Dual‐level hierarchical scheme for linear‐scaling divide‐and‐conquer correlation theory M Kobayashi, H Nakai International Journal of Quantum Chemistry 109 (10), 2227-2237, 2009 | 68 | 2009 |
| Generalized Møller− Plesset Partitioning in Multiconfiguration Perturbation Theory M Kobayashi, Á Szabados, H Nakai, PR Surján Journal of chemical theory and computation 6 (7), 2024-2033, 2010 | 61 | 2010 |
| Seven‐Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures K Yanagisawa, T Nakanishi, Y Kitagawa, T Seki, T Akama, M Kobayashi, ... European journal of inorganic chemistry 2015 (28), 4769-4774, 2015 | 60 | 2015 |
| Enhanced Luminescence of Asymmetrical Seven‐Coordinate EuIII Complexes Including LMCT Perturbation K Yanagisawa, Y Kitagawa, T Nakanishi, T Akama, M Kobayashi, T Seki, ... European journal of inorganic chemistry 2017 (32), 3843-3848, 2017 | 56 | 2017 |
| Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment M Kobayashi, T Kunisada, T Akama, D Sakura, H Nakai The Journal of Chemical Physics 134 (3), 2011 | 54 | 2011 |
| Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application M Kobayashi, T Yoshikawa, H Nakai Chemical Physics Letters 500 (1-3), 172-177, 2010 | 49 | 2010 |
| Is the divide-and-conquer Hartree–Fock method valid for calculations of delocalized systems? T Akama, A Fujii, M Kobayashi, H Nakai Molecular Physics 105 (19-22), 2799-2804, 2007 | 46 | 2007 |
| Implementation of Surján’s density matrix formulae for calculating second-order Møller–Plesset energy M Kobayashi, H Nakai Chemical physics letters 420 (1-3), 250-255, 2006 | 43 | 2006 |
| Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein T Yoshikawa, M Kobayashi, A Fujii, H Nakai The Journal of Physical Chemistry B 117 (18), 5565-5573, 2013 | 42 | 2013 |
| Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method T Touma, M Kobayashi, H Nakai Chemical Physics Letters 485 (1-3), 247-252, 2010 | 41 | 2010 |
| Coordination geometrical effect on ligand-to-metal charge transfer-dependent energy transfer processes of luminescent Eu (III) complexes PP Ferreira da Rosa, S Miyazaki, H Sakamoto, Y Kitagawa, K Miyata, ... The Journal of Physical Chemistry A 125 (1), 209-217, 2021 | 37 | 2021 |
| Theoretical and Experimental Studies on the Near‐Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion … M Kobayashi, M Harada, H Takakura, K Ando, Y Goto, T Tsuneda, ... ChemPlusChem 85 (9), 1959-1963, 2020 | 33 | 2020 |
| Electronic temperature in divide‐and‐conquer electronic structure calculation revisited: Assessment and improvement of self‐consistent field convergence T Akama, M Kobayashi, H Nakai International Journal of Quantum Chemistry 109 (12), 2706-2713, 2009 | 33 | 2009 |
Hiromi NakaiProfessor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.Adresse e-mail validée de waseda.jp
