Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules | 研究者総覧SAMURAI - 物質・材料研究機構 (NIMS)

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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

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作成時刻: 2023-10-24 03:13:44 +0900更新時刻: 2024-11-14 08:36:56 +0900

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