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Theoretical and Computational Chemistry

Working Paper

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Version 1 posted 05 July 2021

598

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Organic Chemistry

Working Paper

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda

Version 1 posted 09 January 2020

745

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Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

470

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Organic Chemistry

Working Paper

Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

Wataru Matsuoka, Taihei Oki, Ren Yamada, Tomohiko Yokoyama, Shinichi Suda, Yu Harabuchi, Satoru Iwata, Satoshi Maeda

Version 1 posted 25 April 2024

244

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Theoretical and Computational Chemistry

Working Paper

Differentiating the yield of chemical reactions using parameters in first-order kinetic equations to identify elementary steps that control the reactivity from complicated reaction path networks

Yu Harabuchi, Tomohiko Yokoyama, Wataru Matsuoka, Taihei Oki, Satoru Iwata, Satoshi Maeda

Version 1 posted 14 December 2023

141

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Polymer Science

Working Paper

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek, Jian Ping Gong, Satoshi Maeda

Version 1 posted 13 November 2024

15

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Theoretical and Computational Chemistry

Working Paper

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Version 1 posted 13 May 2024

99

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Physical Chemistry

Working Paper

Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

Naoya Aizawa, Yu Harabuchi, Satoshi Maeda, Yong-Jin Pu

Version 2 posted 23 June 2020

934

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Organic Chemistry

Working Paper

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

Wataru Matsuoka, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Version 1 posted 12 January 2023

480

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Theoretical and Computational Chemistry

Working Paper

Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process

Yu Harabuchi, Hiroki Hayashi, Hideaki Takano, Tsuyoshi Mita, Satoshi Maeda

Version 1 posted 29 June 2022

453

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Refine Search

12 results in Yu Harabuchi in Authors: Yu Harabuchi

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

Differentiating the yield of chemical reactions using parameters in first-order kinetic equations to identify elementary steps that control the reactivity from complicated reaction path networks

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process

12 results in Authors: Yu Harabuchi