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Michio Katouda
Michio Katouda
Research organization for Information Science and Technology
Verified email at rist.or.jp - Homepage
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Cited by
Year
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
1652016
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
772010
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
762009
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
74*2020
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
652014
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
47*2017
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
452013
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
402019
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
402016
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
372018
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
352007
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
332010
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
312004
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
292016
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
282016
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
282013
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
262018
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
262011
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
Predicting toxicity by quantum machine learning
T Suzuki, M Katouda
J. Phys. Commun. 4, 125012, 2020
212020
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Articles 1–20