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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

83

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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

806

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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

368

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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

67

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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

98

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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

71

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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

209

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Refine Search

7 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

σ-Bond Hydroboration of Cyclopropanes

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

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

Unimolecular Chemiexcited Oxygenation of Pathogenic Amyloids

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

Interpretable attribution assignment for octanol-water partition coefficient

7 results in Authors: Daisuke Yokogawa