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Inorganic Chemistry

Working Paper

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh

Version 2 posted 16 December 2024

192

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Theoretical and Computational Chemistry

Working Paper

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai

Version 3 posted 11 January 2023

707

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Theoretical and Computational Chemistry

Working Paper

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Akihiro Kondo, Kazuhiro J. Fujimoto, Takeshi Yanai

Version 1 posted 23 January 2023

123

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1

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Organic Chemistry

Working Paper

Sulfur-Bridged Diazulenylmethyl Cations: Formation of Charge-Segregated Assembly with High Charge-Carrier Mobility

Satoshi Takahashi, Masahito Murai, Yusuke Hattori, Shu Seki, Takeshi Yanai, Shigehiro Yamaguchi

Version 1 posted 26 April 2024

253

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Organic Chemistry

Working Paper

Zwitterionic Acridinium Amidate: A Nitrogen-Centered Radical Catalyst for Photoinduced Direct Hydrogen Atom Transfer

Lukas Entgelmeier, Soichiro Mori, Shion Sendo, Rie Yamaguchi, Ryuhei Suzuki, Takeshi Yanai, Olga Mancheño, Kohsuke Ohmatsu, Takashi Ooi

Version 1 posted 14 November 2023

836

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Physical Chemistry

Working Paper

Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials

Masaya Hagai, Naoto Inai, Takuma Yasuda, Kazuhiro J. Fujimoto, Takeshi Yanai

Version 1 posted 07 August 2023

613

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Theoretical and Computational Chemistry

Working Paper

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai

Version 2 posted 06 December 2022

478

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Physical Chemistry

Working Paper

The Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex

Kazuhiro J. Fujimoto, Rio Tsuji, Zheng-Yu Wang-Otomo, Takeshi Yanai

Version 1 posted 18 August 2023

178

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Organic Chemistry

Working Paper

Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-mediated H+-ATPase Phosphorylation Pathway

Kenichiro Itami, Ayaka Ueda, Yusuke Aihara, Shinya Sato, Keiko Kano, Emi Mishiro-Sato, Hiroyuki Kitano, Ayato Sato, Kazuhiro Fujimoto, Takeshi Yanai, Kazuma Amaike, Toshinori Kinoshita

Version 1 posted 29 September 2022

496

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Theoretical and Computational Chemistry

Working Paper

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai

Version 1 posted 25 January 2023

286

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Refine Search

15 results in Takeshi Yanai in Authors: Takeshi Yanai

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Sulfur-Bridged Diazulenylmethyl Cations: Formation of Charge-Segregated Assembly with High Charge-Carrier Mobility

Zwitterionic Acridinium Amidate: A Nitrogen-Centered Radical Catalyst for Photoinduced Direct Hydrogen Atom Transfer

Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

The Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex

Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-mediated H+-ATPase Phosphorylation Pathway

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

15 results in Authors: Takeshi Yanai