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20242026
most citedA variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories

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physics.chem-ph2025

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation

Maxime Labat, Guillaume Jeanmairet, Emmanuel Giner

We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161…