| A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials I Hisaki, I Nakagawa, Shoichi, Y Nobuaki, Imamura, M Katouda, M Tashiro, ... Journal of American Chemical Society 138 (20), 6617-6628, 2016 | 179 | 2016 |
| Anisotropic Poisson’s Effect and Deformation‐induced Fluorescence Change of Elastic 9,10‐Dibromoanthrathene Single Crystals MK S Hayashi, F Ishiwari, T Fukushima, S Mikage, Y Imamura, M Tashiro Angewandte Chemie International Edition 132 (37), 16329-16335, 2020 | 86* | 2020 |
| Molecular tailoring approach in conjunction with MP2 and RI‐MP2 codes: A comparison with fragment molecular orbital method AP Rahalkar, M Katouda, SR Gadre, S Nagase Journal of computational chemistry 31 (13), 2405-2418, 2010 | 80 | 2010 |
| Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2) M Katouda, S Nagase International Journal of Quantum Chemistry 109 (10), 2121-2130, 2009 | 79 | 2009 |
| NTChem: A high‐performance software package for quantum molecular simulation T Nakajima, M Katouda, M Kamiya, Y Nakatsuka International Journal of Quantum Chemistry 115 (5), 349-359, 2014 | 75 | 2014 |
| MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel … M Katouda, T Nakajima Journal of Computational Chemistry 38 (8), 489-507, 2017 | 48* | 2017 |
| New Insights in the Natural Organic Matter Fouling Mechanism of Polyamide and Nanocomposite Multiwalled Carbon Nanotubes-Polyamide Membranes ME R. Cruz-Silva, Y. Takizawa, A. Nakaruk, Michio Katouda, Ayama Yamanaka ... Environmental Science and Technology 53 (11), 6255-6263, 2019 | 47 | 2019 |
| From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes B Chan, Y Kawashima, M Katouda, T Nakajima, K Hirao Journal of the American Chemical Society 138 (4), 1420-1429, 2016 | 46 | 2016 |
| MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Møller–Plesset perturbation calculation for massively parallel multicore supercomputers TN Michio Katouda Journal of Chemical Theory and Computation 9 (12), 5373-5380, 2013 | 46 | 2013 |
| Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II K Yamaguchi, M Shoji, H Isobe, S Yamanaka, T Kawakami, S Yamada, ... Molecular Physics 116 (5-6), 717-745, 2018 | 39 | 2018 |
| Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems H Nakai, Y Kurabayashi, M Katouda, T Atsumi Chemical physics letters 438 (1-3), 132-138, 2007 | 35 | 2007 |
| Application of second-order Møller–Plesset perturbation theory with resolution-of-identity approximation to periodic systems M Katouda, S Nagase The Journal of chemical physics 133 (18), 184103, 2010 | 33 | 2010 |
| Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers M Katouda, A Naruse, Y Hirano, T Nakajima Journal of Computational Chemistry 37 (30), 2623–2633, 2016 | 32 | 2016 |
| Energy density analysis of cluster size dependence of surface-molecule interactions: and CO adsorption onto surface H Nakai, M Katouda, Y Kawamura The Journal of chemical physics 121 (10), 4893-4900, 2004 | 31 | 2004 |
| Predicting toxicity by quantum machine learning T Suzuki, M Katouda J. Phys. Commun. 4, 125012, 2020 | 30 | 2020 |
| Optimization of RI‐MP2 Auxiliary Basis Functions for 6‐31G** and 6‐311G** Basis Sets for First‐, Second‐, and Third‐Row Elements M Tanaka, M Katouda, S Nagase Journal of computational chemistry 34 (29), 2568-2575, 2013 | 30 | 2013 |
| Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility Y Shimata, M Ide, M Tashiro, M Katouda, Y Imamura, A Saeki The Journal of Physical Chemistry C 120 (20), 17887-17897, 2016 | 29 | 2016 |
| Inversion of Optical Activity in the Synthesis of Mercury Sulfide Nanoparticles: Role of Ligand Coordination J Kuno, Y Imamura, M Katouda, M Tashiro, T Kawai, T Nakashima Angewandte Chemie International Edition 57 (37), 12022-12026, 2018 | 28 | 2018 |
| Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method M Katouda, M Kobayashi, H Nakai, S Nagase Journal of computational chemistry 32 (13), 2756-2764, 2011 | 26 | 2011 |
| Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics MH Yutaka Imamura, Motomichi Tashiro, Michio Katouda The Journal of Physical Chemistry C, 10.1021/acs.jpcc.7b08446, 2017 | 24* | 2017 |
Takahito NakajimaRIKENVerified email at riken.go.jp
