| SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience M Noda, SA Sato, Y Hirokawa, M Uemoto, T Takeuchi, S Yamada, ... Computer Physics Communications 235, 356-365, 2019 | 145 | 2019 |
| Dilithioplumbole: A lead-bearing aromatic cyclopentadienyl analog M Saito, M Sakaguchi, T Tajima, K Ishimura, S Nagase, M Hada Science 328 (5976), 339-342, 2010 | 108 | 2010 |
| First-principles computational visualization of localized surface plasmon resonance in gold nanoclusters K Iida, M Noda, K Ishimura, K Nobusada The Journal of Physical Chemistry A 118 (47), 11317-11322, 2014 | 93 | 2014 |
| The aromaticity of the stannole dianion M Saito, R Haga, M Yoshioka, K Ishimura, S Nagase Angewandte Chemie International Edition 44 (40), 6553-6556, 2005 | 90 | 2005 |
| Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory DG Fedorov, K Ishimura, T Ishida, K Kitaura, P Pulay, S Nagase Journal of Computational Chemistry 28 (9), 1476-1484, 2007 | 85 | 2007 |
| Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand K Akiba, Y Moriyama, M Mizozoe, H Inohara, T Nishii, Y Yamamoto, ... Journal of the American Chemical Society 127 (16), 5893-5901, 2005 | 80 | 2005 |
| A new parallel algorithm of MP2 energy calculations K Ishimura, P Pulay, S Nagase Journal of computational chemistry 27 (4), 407-413, 2006 | 73 | 2006 |
| C72 isomers: The IPR-satisfying cage is disfavored by both energy and entropy Z Slanina, K Ishimura, K Kobayashi, S Nagase Chemical physics letters 384 (1-3), 114-118, 2004 | 71 | 2004 |
| Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method T Nagata, DG Fedorov, K Ishimura, K Kitaura The Journal of chemical physics 135 (4), 044110, 2011 | 59 | 2011 |
| Double aromaticity arising from σ-and π-rings S Furukawa, M Fujita, Y Kanatomi, M Minoura, M Hatanaka, K Morokuma, ... Communications Chemistry 1 (1), 1-7, 2018 | 51 | 2018 |
| Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study K Ishimura, M Hada, H Nakatsuji The Journal of chemical physics 117 (14), 6533-6537, 2002 | 50 | 2002 |
| Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size M Noda, K Ishimura, K Nobusada, K Yabana, T Boku Journal of Computational Physics 265, 145-155, 2014 | 48 | 2014 |
| New parallel algorithm for MP2 energy gradient calculations K Ishimura, P Pulay, S Nagase Journal of computational chemistry 28 (12), 2034-2042, 2007 | 47 | 2007 |
| Synthesis, structure, and reaction of tetraethyldilithiostannole M Saito, T Kuwabara, C Kambayashi, M Yoshioka, K Ishimura, S Nagase Chemistry letters 39 (7), 700-701, 2010 | 46 | 2010 |
| Catalysis of Cu cluster for NO reduction by CO: theoretical insight into the reaction mechanism N Takagi, K Ishimura, H Miura, T Shishido, R Fukuda, M Ehara, S Sakaki ACS omega 4 (2), 2596-2609, 2019 | 38 | 2019 |
| MPI/OpenMP hybrid parallel algorithm for hartree− fock calculations K Ishimura, K Kuramoto, Y Ikuta, S Hyodo Journal of Chemical Theory and Computation 6 (4), 1075-1080, 2010 | 30 | 2010 |
| How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S … N Takagi, K Ishimura, M Matsui, R Fukuda, T Matsui, T Nakajima, M Ehara, ... Journal of the American Chemical Society 137 (26), 8593-8602, 2015 | 29 | 2015 |
| A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods K Ishimura, S Nagase Theoretical Chemistry Accounts 120, 185-189, 2008 | 29 | 2008 |
| Synthesis and structure of pentaorganostannate having five carbon substituents M Saito, S Imaizumi, T Tajima, K Ishimura, S Nagase Journal of the American Chemical Society 129 (36), 10974-10975, 2007 | 29 | 2007 |
| Dichlorocarbene Addition to C60 from the Trichloromethyl Anion: Carbene Mechanism or Bingel Mechanism? X Gao, K Ishimura, S Nagase, Z Chen The Journal of Physical Chemistry A 113 (15), 3673-3676, 2009 | 27 | 2009 |
