Showing physics.chem-phShow all
2 papers · 1 filter
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…