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Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics

Journal of physical chemistry. C, 2017-12, Vol.121 (51), p.28275-28286

2017

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Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

Theoretical chemistry accounts, 2011-10, Vol.130 (2-3), p.449-453

Katouda, Michio

2011

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

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.349-359

2015

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

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5373-5380

2013

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

Journal of computational chemistry, 2016-11, Vol.37 (30), p.2623-2633

2016

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Inversion of Optical Activity in the Synthesis of Mercury Sulfide Nanoparticles: Role of Ligand Coordination

Angewandte Chemie (International ed.), 2018-09, Vol.57 (37), p.12022-12026

International ed. in English, 2018

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Predicting toxicity by quantum machine learning

Journal of physics communications, 2020-12, Vol.4 (12), p.125012

2020

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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

Journal of computational chemistry, 2017-03, Vol.38 (8), p.489-507

2017

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From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Journal of the American Chemical Society, 2016-02, Vol.138 (4), p.1420-1429

2016

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Anisotropic Poisson Effect and Deformation‐Induced Fluorescence Change of Elastic 9,10‐Dibromoanthracene Single Crystals

Angewandte Chemie (International ed.), 2020-09, Vol.59 (37), p.16195-16201

International ed. in English, 2020

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New Insights in the Natural Organic Matter Fouling Mechanism of Polyamide and Nanocomposite Multiwalled Carbon Nanotubes-Polyamide Membranes

Environmental science & technology, 2019-06, Vol.53 (11), p.6255-6263

2019

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Artificial intelligence for the prevention and prediction of colorectal neoplasms

Journal of translational medicine, 2023-07, Vol.21 (1), p.431-431, Article 431

2023

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Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility

Journal of physical chemistry. C, 2016-08, Vol.120 (32), p.17887-17897

2016

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Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

Molecular physics, 2018-03, Vol.116 (5-6), p.717-745

2018

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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

Journal of computational chemistry, 2013-11, Vol.34 (29), p.2568-2575

2013

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Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes

Journal of physical chemistry. C, 2017-04, Vol.121 (16), p.8999-9010

2017

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

Journal of computational chemistry, 2011-10, Vol.32 (13), p.2756-2764

2011

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Anisotropic Poisson Effect and Deformation‐Induced Fluorescence Change of Elastic 9,10‐Dibromoanthracene Single Crystals

Angewandte Chemie, 2020-09, Vol.132 (37), p.16329-16335

2020

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

Journal of computational chemistry, 2021-01, Vol.42 (3), p.136-143

2021

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Changes in the Electronic Structures of a Single Sheet of Sashlike Polydiacetylene Atomic Sash upon Structural Transformations

Journal of physical chemistry. C, 2011-05, Vol.115 (19), p.9518-9525

2011

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

International journal of quantum chemistry, 2009, Vol.109 (10), p.2121-2130

2009

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

The Journal of chemical physics, 2010-11, Vol.133 (18), p.184103-184103

2010

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A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C 3‑Symmetric π‑Conjugated Molecules: A Potential Motif of Porous Organic Materials

Journal of the American Chemical Society, 2016-05, Vol.138 (20), p.6617-6628

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

Journal of the American Chemical Society, 2016-05, Vol.138 (20), p.6617-6628

2016

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From C 60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Journal of the American Chemical Society, 2016-02, Vol.138 (4), p.1420-1429

2016

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Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics

Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

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

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

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

Inversion of Optical Activity in the Synthesis of Mercury Sulfide Nanoparticles: Role of Ligand Coordination

Predicting toxicity by quantum machine learning

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

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Anisotropic Poisson Effect and Deformation‐Induced Fluorescence Change of Elastic 9,10‐Dibromoanthracene Single Crystals

New Insights in the Natural Organic Matter Fouling Mechanism of Polyamide and Nanocomposite Multiwalled Carbon Nanotubes-Polyamide Membranes

Artificial intelligence for the prevention and prediction of colorectal neoplasms

Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

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

Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes

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

Anisotropic Poisson Effect and Deformation‐Induced Fluorescence Change of Elastic 9,10‐Dibromoanthracene Single Crystals

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

Changes in the Electronic Structures of a Single Sheet of Sashlike Polydiacetylene Atomic Sash upon Structural Transformations

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

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

A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C 3‑Symmetric π‑Conjugated Molecules: A Potential Motif of Porous Organic Materials

A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials

From C 60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

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