Publications by authors named "Michio Katouda"

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Artificial intelligence for the prevention and prediction of colorectal neoplasms.
Kohjiro Tokutake, Aaron Morelos-Gomez, Ken-Ichi Hoshi, Michio Katouda, Syogo Tejima

J Transl Med· July 2023

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Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization.
Kei Terayama, Masato Sumita, Michio Katouda, Koji Tsuda, Yasushi Okuno

J Chem Theory Comput· August 2021

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De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.
Motomichi Tashiro, Yutaka Imamura, Michio Katouda

J Comput Chem· January 2021

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Anisotropic Poisson Effect and Deformation-Induced Fluorescence Change of Elastic 9,10-Dibromoanthracene Single Crystals.
Shotaro Hayashi, Fumitaka Ishiwari, Takanori Fukushima, Shohei Mikage, Yutaka Imamura, Michio Katouda

Angew Chem Int Ed Engl· September 2020

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New Insights in the Natural Organic Matter Fouling Mechanism of Polyamide and Nanocomposite Multiwalled Carbon Nanotubes-Polyamide Membranes.
Rodolfo Cruz-Silva, Yoshihiro Takizawa, Auppatham Nakaruk, Michio Katouda, Ayaka Yamanaka

Environ Sci Technol· June 2019

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A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes.
Bun Chan, Yukio Kawashima, William Dawson, Michio Katouda, Takahito Nakajima

J Chem Theory Comput· February 2019

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Inversion of Optical Activity in the Synthesis of Mercury Sulfide Nanoparticles: Role of Ligand Coordination.
Jumpei Kuno, Yutaka Imamura, Michio Katouda, Motomichi Tashiro, Tsuyoshi Kawai

Angew Chem Int Ed Engl· September 2018

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From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere.
Soh Kushida, Osamu Oki, Hitoshi Saito, Junpei Kuwabara, Takaki Kanbara, Michio Katouda

J Phys Chem Lett· September 2017

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MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.
Michio Katouda, Takahito Nakajima

J Comput Chem· March 2017

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Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers.
Michio Katouda, Akira Naruse, Yukihiko Hirano, Takahito Nakajima

J Comput Chem· November 2016

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A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials.
Ichiro Hisaki, Shoichi Nakagawa, Nobuaki Ikenaka, Yutaka Imamura, Michio Katouda

J Am Chem Soc· May 2016

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From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes.
Bun Chan, Yukio Kawashima, Michio Katouda, Takahito Nakajima, Kimihiko Hirao

J Am Chem Soc· February 2016

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MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller-Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers.
Michio Katouda, Takahito Nakajima

J Chem Theory Comput· December 2013

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Optimization of RI-MP2 auxiliary basis functions for 6-31G** and 6-311G** basis sets for first-, second-, and third-row elements.
Masato Tanaka, Michio Katouda, Shigeru Nagase

J Comput Chem· November 2013

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Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.
Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase

J Comput Chem· October 2011

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Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.
Michio Katouda, Shigeru Nagase

J Chem Phys· November 2010

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Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.
Anuja P Rahalkar, Michio Katouda, Shridhar R Gadre, Shigeru Nagase

J Comput Chem· October 2010

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Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface.
Hiromi Nakai, Michio Katouda, Yoshiumi Kawamura

J Chem Phys· September 2004

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