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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
September 2023
DOI
Type
Journal article
Publication
Journal of Chemical Theory and Computation
, 19, 6770-6781
Kei Terayama
Researcher (RIKEN)
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