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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

1 citations · 1 across the 5 of their papers we have counts for

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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…

physics.chem-ph2024

Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution

Maxime Labat, Emmanuel Giner, Guillaume Jeanmairet

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling…