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Theoretical and Computational Chemistry

Working Paper

Augmented Lagrangian Method for Optimizing Non-Orthogonal Orbitals

Masato Sumita, Naruki Yoshikawa

Version 1 posted 17 November 2020

326

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Theoretical and Computational Chemistry

Working Paper

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda

Version 2 posted 05 April 2018

1,614

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Theoretical and Computational Chemistry

Working Paper

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

Masato Sumita, Kei Terayama, Naoya Suzuki, Shinsuke Ishihara, Ryo Tamura, Mandeep K. Chahal, Daniel T. Payne, Kazuki Yoshizoe, Koji Tsuda

Version 1 posted 26 March 2021

1,319

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Li-ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Masato Sumita, Ryo Tamura, Kenji Homma, Chioko Kaneta, Koji Tsuda

Version 1 posted 27 November 2018

866

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Inorganic Chemistry

Working Paper

Enantiomeric Excess Dependent Splitting of NMR Signal Through Co-Ligand Dynamic Exchange in a Coordination Complex

Kazuyoshi Takimoto, Shinsuke Ishihara, Jan Labuta, Václav Březina, Daniel Payne, Katsuhiko Ariga, Jonathan P. Hill, Masato Sumita, Shigeki Mori, Hisako Sato

Version 1 posted 28 April 2020

407

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Theoretical and Computational Chemistry

Working Paper

Koopmans’ Theorem-Compliant Long-range Corrected (KTLC) Density Functional Mediated by Black-box Optimization and Data-Driven Prediction for Organic Molecules

Key Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita

Version 1 posted 08 June 2023

112

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Theoretical and Computational Chemistry

Working Paper

QCforever: Quantum chemistry for everyone

Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda

Version 1 posted 27 June 2022

290

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Takehiro Fujita, Kei Terayama, Masato Sumita, Hironori Izawa, Koji Tsuda, Kenji Morihashi

Version 1 posted 20 November 2020

326

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1

Citations

Materials Science

Working Paper

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

Fujita Takehiro, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda

Version 1 posted 27 January 2022

202

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Theoretical and Computational Chemistry

Working Paper

NMR-TS: De Novo Molecule Identification from NMR Spectra

Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito, Jun Kikuchi, Koji Tsuda

Version 1 posted 03 April 2020

919

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Refine Search

11 results in Masato Sumita in Authors: Masato Sumita

Augmented Lagrangian Method for Optimizing Non-Orthogonal Orbitals

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

Li-ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Enantiomeric Excess Dependent Splitting of NMR Signal Through Co-Ligand Dynamic Exchange in a Coordination Complex

Koopmans’ Theorem-Compliant Long-range Corrected (KTLC) Density Functional Mediated by Black-box Optimization and Data-Driven Prediction for Organic Molecules

QCforever: Quantum chemistry for everyone

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

NMR-TS: De Novo Molecule Identification from NMR Spectra

11 results in Authors: Masato Sumita