Publications by authors named "Masato Sumita"

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Molecule Graph Networks with Many-Body Equivariant Interactions.
Zetian Mao, Chuan-Shen Hu, Jiawen Li, Chen Liang, Diptesh Das, Masato Sumita

J Chem Theory Comput· August 2025

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Qcforever2: Advanced Automation of Quantum Chemistry Computations.
Masato Sumita, Kei Terayama, Shoichi Ishida, Kensuke Suga, Shohei Saito

J Comput Chem· January 2025

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Revealing factors influencing polymer degradation with rank-based machine learning.
Weilin Yuan, Yusuke Hibi, Ryo Tamura, Masato Sumita, Yasuyuki Nakamura

Patterns (N Y)· December 2023

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Koopmans' Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules.
Kei Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Masato Sumita

J Chem Theory Comput· October 2023

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Selective Detection of Toxic C1 Chemicals Using a Hydroxylamine-Based Chemiresistive Sensor Array.
Mandeep K Chahal, Masato Sumita, Jan Labuta, Daniel T Payne, Jonathan P Hill

ACS Sens· April 2023

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Anion-π Interactions in Monolayers Formed by Amphiphilic Electron-Deficient Aromatic Compounds at Air/Water Interfaces.
Masaaki Akamatsu, Koji Yamanaga, Kohei Tanaka, Yurina Kanehara, Masato Sumita

Langmuir· April 2023

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Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method.
Naruki Yoshikawa, Masato Sumita

J Phys Chem A· November 2022

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QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization.
Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda

J Chem Inf Model· September 2022

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Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring.
Takehiro Fujita, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura

Sci Technol Adv Mater· June 2022

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High reactivity of HO vapor on GaN surfaces.
Masatomo Sumiya, Masato Sumita, Yasutaka Tsuda, Tetsuya Sakamoto, Liwen Sang

Sci Technol Adv Mater· April 2022

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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

Sci Adv· March 2022

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Integrating Incompatible Assay Data Sets with Deep Preference Learning.
Xiaolin Sun, Ryo Tamura, Masato Sumita, Kenichi Mori, Kei Terayama

ACS Med Chem Lett· January 2022

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Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization.
Kei Terayama, Masato Sumita, Michio Katouda, Koji Tsuda, Yasushi Okuno

J Chem Theory Comput· August 2021

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Unique Photophysical Properties of 1,8-Naphthalimide Derivatives: Generation of Semi-stable Radical Anion Species by Photo-Induced Electron Transfer from a Carboxy Group.
Hironori Izawa, Fumika Yasufuku, Toshiki Nokami, Shinsuke Ifuku, Hiroyuki Saimoto, Masato Sumita

ACS Omega· May 2021

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Black-Box Optimization for Automated Discovery.
Kei Terayama, Masato Sumita, Ryo Tamura, Koji Tsuda

Acc Chem Res· March 2021

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Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic Chiral Inversion and Coligand Exchange in a Coordination Complex.
Kazuyoshi Takimoto, Shinsuke Ishihara, Jan Labuta, Václav Březina, Daniel T Payne, Masato Sumita

J Phys Chem Lett· October 2020

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NMR-TS: de novo molecule identification from NMR spectra.
Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito

Sci Technol Adv Mater· July 2020

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Pushing property limits in materials discovery boundless objective-free exploration.
Kei Terayama, Masato Sumita, Ryo Tamura, Daniel T Payne, Mandeep K Chahal

Chem Sci· June 2020

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Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies.
Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda

ACS Cent Sci· September 2018

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Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory.
Takao Otsuka, Masato Sumita, Hironori Izawa, Kenji Morihashi

Phys Chem Chem Phys· February 2018

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Manipulation of fullerene superstructures by complexing with polycyclic aromatic compounds.
Qin Tang, Shufang Zhang, Xinbang Liu, Masato Sumita, Shinsuke Ishihara

Phys Chem Chem Phys· November 2017

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Wood-mimetic skins prepared using horseradish peroxidase catalysis to induce surface wrinkling of chitosan film upon drying.
Hironori Izawa, Yuki Dote, Noriko Okuda, Masato Sumita, Shinsuke Ifuku

Carbohydr Polym· October 2017

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First-principles analysis on role of spinel (111) phase boundaries in Li4+3xTi5O12 Li-ion battery anodes.
Yoshinori Tanaka, Minoru Ikeda, Masato Sumita, Takahisa Ohno, Kazunori Takada

Phys Chem Chem Phys· August 2016

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Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory.
Takao Otsuka, Masato Sumita, Hironori Izawa, Kenji Morihashi

Phys Chem Chem Phys· July 2016

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Multi-spin-state at a Li3PO4/LiCoO2 (104) interface.
Masato Sumita, Takahisa Ohno

Phys Chem Chem Phys· February 2016

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