Michio Katouda

发表

Optimization of RI‐MP2 Auxiliary Basis Functions for 6‐31G** and 6‐311G** Basis Sets for First‐, Second‐, and Third‐Row Elements

Shigeru Nagase, Masato Tanaka, Michio Katouda, 2013, J. Comput. Chem..

Predicting toxicity by quantum machine learning

Teppei Suzuki, Michio Katouda, 2020 .

NTChem: A high‐performance software package for quantum molecular simulation

Takahito Nakajima, Muneaki Kamiya, Michio Katouda, 2015 .

MPI/OpenMP hybrid parallel algorithm for resolution of identity second‐order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers

Takahito Nakajima, Michio Katouda, Michio Katouda, 2017, J. Comput. Chem..

De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network

Yutaka Imamura, Michio Katouda, Motomichi Tashiro, 2020, J. Comput. Chem..

Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method

Masato Kobayashi, Hiromi Nakai, Shigeru Nagase, 2011, J. Comput. Chem..

Molecular tailoring approach in conjunction with MP2 and Ri‐MP2 codes: A comparison with fragment molecular orbital method

Shridhar R. Gadre, Shigeru Nagase, Michio Katouda, 2010, J. Comput. Chem..

Massively parallel algorithm and implementation of RI‐MP2 energy calculation for peta‐scale many‐core supercomputers

Takahito Nakajima, Yukihiko Hirano, Akira Naruse, 2016, J. Comput. Chem..

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

Takahito Nakajima, Michio Katouda, Michio Katouda, 2013, Journal of chemical theory and computation.

Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2)

Michio Katouda, Shigeru Nagase, S. Nagase, 2009 .

Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals

Masato Kobayashi, Hiromi Nakai, Michio Katouda, 2005 .

Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.

Michio Katouda, Shigeru Nagase, S. Nagase, 2010, The Journal of chemical physics.

Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hückel theory

Yutaka Imamura, Masahiko Hada, Michio Katouda, 2018, Chemical Physics Letters.

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, H. Nakai, 2004, The Journal of chemical physics.