3 papers
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…
cond-mat.stat-mech2024
A variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories
Guillaume Jeanmairet, Maxime Labat, Emmanuel Giner
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) a…
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…