Yu Harabuchi

Hokkaido University — Japan

Physics and Astronomy · Physical Sciences

26h-index3.0kcitations153works1.92yr avg
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Research Topics

Advanced Chemical Physics Studies(36), Spectroscopy and Quantum Chemical Studies(31), Photochemistry and Electron Transfer Studies(26), Machine Learning in Materials Science(23), Computational Drug Discovery Methods(19)

Publications153 total

Revisiting C4N4 Fluorophore: Theoretical Elucidation of the Origin of Fluorescent Properties of 2,5‐Diaminopyrimidines and Strategic Applications to Pd Detection
Chemistry - A European Journal·2026Open Access
Cover Feature: <i>β</i> ‐Amino Acid Synthesis Using the CO <sub>2</sub> Radical Anion under Electrochemical and Photochemical Conditions (ChemistryEurope 6/2025)
ChemistryEurope·2025Open Access
Crossover of limiting processes in mechanochemical reactions with flow driven by applied mechanical stress
2025
Towards reaction vessel mimicry: Machine learning assisted automated exploration of alkene and alkyne polymerization
2025Open Access
CHEMONTO: A reusable explicit chemical ontology-based method to expedite reaction path searches
2025Open Access
Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method
Journal of the American Chemical Society·2025· 2 citedOpen Access
Construction of an Interpretable Machine Learning Model for Yield Prediction and Mechanistic Elucidation Enabled by Global Reaction Route Mapping
2025Open Access
<i>β</i> ‐Amino Acid Synthesis Using the CO <sub>2</sub> Radical Anion under Electrochemical and Photochemical Conditions
ChemistryEurope·2025· 1 citedOpen Access
Computationally Guided Development of an Alkene Aminocarboxylation with CO<sub>2</sub>: Synthesis of a β-Amino Acid Derivative
ACS Catalysis·2025· 3 citedOpen Access
An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy
2025Open Access
Photocatalytic Cyclization of 2-Phosphinobiaryls to Trivalent Dibenzophospholes
ACS Catalysis·2025· 7 cited
Author response for "Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing"
2025
β-Amino Acid Synthesis Using the CO2 Radical Anion under Electrochemical and Photochemical Conditions
2025Open Access
“Node” facilitated thermostable mechanophores for rapid self-strengthening in double network materials
Chemical Science·2025· 6 citedOpen Access
Bayesian molecular optimization for accelerating reverse intersystem crossing
Chemical Science·2025· 1 citedOpen Access
Elucidating multicomponent mechanisms in the catalytic hydrogenation of 2-methylquinoline under crude-H2 conditions: a key H2-cleavage process by a boron–olefin Lewis pair
Bulletin of the Chemical Society of Japan·2024· 2 citedOpen Access
Scaling theory for the kinetics of mechanochemical reactions with convective flow
RSC Mechanochemistry·2024· 5 citedOpen Access
Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing
2024Open Access
Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials
2024· 1 citedOpen Access
Author response for "Scaling theory for the kinetics of mechanochemical reactions with convective flow"
2024
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Frequent Co-authors

Satoshi Maeda(42), Tetsuya Taketsugu(24), Tsuyoshi Mita(7), Hiroki Hayashi(6), Y. Ôno(5), Hideaki Takano(5), Keiji Morokuma(4), Kaoru Yamazaki(4), Yoshiya Inokuchi(4), Masahiro Ehara(4), Takayuki Ebata(4), Kenichiro Saita(3), Shin-nosuke Kinoshita(3), Yuuki Onitsuka(3), Hiroshi Kohguchi(3), Hitomi Katsuyama(3), Taro Sekikawa(3), Wataru Matsuoka(3), Naoya Aizawa(2), Yong‐Jin Pu(2)