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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

102

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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

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

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Yu Harabuchi, Satoshi Maeda

Version 1 posted 22 November 2022

590

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5

Citations

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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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

599

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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

688

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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

471

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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

481

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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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Refine Search

13 results in Yu Harabuchi in Authors: Yu Harabuchi

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

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

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

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

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

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

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

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

13 results in Authors: Yu Harabuchi