Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules | SAMURAI, NIMS Researchers Directory Service

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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, Koji Tsuda, Toru Matsui, Masato Sumita.

Journal of Chemical Theory and Computation 19 [19] 6770-6781. 2023.

https://doi.org/10.1021/acs.jctc.3c00764

NIMS author(s)

Fulltext and dataset(s) on Materials Data Repository (MDR)

Created at: 2023-10-24 03:13:44 +0900 Updated at: 2026-01-29 07:06:14 +0900

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