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Organic Chemistry

Working Paper

Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach

Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita

Version 1 posted 16 May 2022

628

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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

734

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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

438

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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

906

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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

414

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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

100

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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

101

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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

540

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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

432

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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

27

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11 results in Yu Harabuchi in Authors: Yu Harabuchi

Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

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

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

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

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

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

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

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

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

11 results in Authors: Yu Harabuchi