Journal of chemical theory and computation
Prediction of the Aqueous Redox Properties of Functionalized Quinones Using a New QM/MM Variational Formulation.
Maxime Labat, Guillaume Jeanmairet, Emmanuel Giner
Published: 202510.1021/acs.jctc.5c00976
Abstract
We recently proposed to couple quantum mechanics (QM) methods with molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate to account for so…
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