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10 results in Authors: Daisuke Yokogawa

Theoretical and Computational Chemistry

Working Paper

Description of solvatochromism of peak broadening in absorption spectra in solution using the reference interaction site model self-consistent fields spatial electron density distribution

Naoki Negishi, Daisuke Yokogawa

Version 1 posted 18 July 2023

121

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Theoretical and Computational Chemistry

Working Paper

Feature attributions for water-solubility predictions obtained by artificial intelligence methods and chemists

Teruhisa Sadakane, Koki Nakata, Kayo Suda, Daisuke Yokogawa

Version 1 posted 08 May 2024

170

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Organic Chemistry

Working Paper

σ-Bond Hydroboration of Cyclopropanes

Hiroki Kondo, Shin Miyamura, Chisa Kobayashi, Arifin, Stephan Irle, Kenichiro Itami, Daisuke Yokogawa, Junichiro Yamaguchi

Version 1 posted 08 January 2020

846

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Theoretical and Computational Chemistry

Working Paper

Interpretable attribution assignment for octanol-water partition coefficient

Daisuke Yokogawa, Kayo Suda

Version 2 posted 19 April 2023

258

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Theoretical and Computational Chemistry

Working Paper

Feature selection in molecular graph neural networks based on quantum chemical approaches

Daisuke Yokogawa, Kayo Suda

Version 3 posted 19 January 2023

421

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Organic Chemistry

Working Paper

Reversing the Chemoselectivity in Photocatalytic C–F Bond Cleavage Enabled by Zirconocene and Photoredox Catalysis

Haruki Takimoto, Kazuhiro Aida, Yoshio Nishimoto, Daisuke Yokogawa, Eisuke Ota, Junichiro Yamaguchi

Version 1 posted 18 September 2024

635

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Biological and Medicinal Chemistry

Working Paper

Unimolecular Chemiexcited Oxygenation of Pathogenic Amyloids

Hiroki Umeda, Kayo Suda, Daisuke Yokogawa, Shigehiro A. Kawashima, Harunobu Mitsunuma, Yuki Yamanashi, Motomu Kanai

Version 1 posted 13 March 2024

458

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Organic Chemistry

Working Paper

Facile Generation of ortho-Quinodimethanes Toward Polycy-clic Compounds

Kazuya Inagaki, Yuna Onozawa, Yuki Fukuhara, Daisuke Yokogawa, Kei Muto, Junichiro Yamaguchi

Version 1 posted 09 September 2024

534

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Theoretical and Computational Chemistry

Working Paper

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

Naoki Negishi, Daisuke Yokogawa

Version 1 posted 05 January 2024

115

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Organic Chemistry

Working Paper

Electrochemical Single-Carbon Insertion: Unlocking para-Insertion via Distonic Radical Cation Intermediates

Tatsuya Morimoto, Yoshio Nishimoto, Taku Suzuki-Osborne, Su-Gi Chong, Kazuhiro Okamoto, Azusa Kikuchi, Daisuke Yokogawa, Mahito Atobe, Naoki Shida

Version 1 posted 21 October 2024

643

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10 results in Daisuke Yokogawa in Authors: Daisuke Yokogawa

Description of solvatochromism of peak broadening in absorption spectra in solution using the reference interaction site model self-consistent fields spatial electron density distribution

Feature attributions for water-solubility predictions obtained by artificial intelligence methods and chemists

σ-Bond Hydroboration of Cyclopropanes

Interpretable attribution assignment for octanol-water partition coefficient

Feature selection in molecular graph neural networks based on quantum chemical approaches

Reversing the Chemoselectivity in Photocatalytic C–F Bond Cleavage Enabled by Zirconocene and Photoredox Catalysis

Unimolecular Chemiexcited Oxygenation of Pathogenic Amyloids

Facile Generation of ortho-Quinodimethanes Toward Polycy-clic Compounds

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

Electrochemical Single-Carbon Insertion: Unlocking para-Insertion via Distonic Radical Cation Intermediates

10 results in Authors: Daisuke Yokogawa