Suchergebnisse - Labat, Maxime

Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution von Labat, Maxime, Giner, Emmanuel, Jeanmairet, Guillaume

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A variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories von Jeanmairet, Guillaume, Labat, Maxime, Giner, Emmanuel

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Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation von Labat, Maxime, Jeanmairet, Guillaume, Giner, Emmanuel

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