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Updated: Oct 2, 2025

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive
Yuki Naito1, Masaru Kondo2,3, Yuto Nakamura1
1Graduate School of Science and Engineering, Yokohama National University, Yokohama, Kanagawa 240-8501, Japan. atobe@ynu.ac.jp.
Abstract:
Multiparameter screening of reductive carboxylation in an electrochemical flow microreactor was performed using a Bayesian optimization (BO) strategy. The developed algorithm features a constraint on passed charge for the electrochemical reaction, which led to suitable conditions being instantaneously found for the desired reaction. Analysis of the BO-suggested conditions underscored the physicochemical validity.
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