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Time-dependent DFT (TD-DFT) is intended to treat time- dependent problems and also excited states. It is based upon theorems analogous to ...
Étude de la chimie de surface des électrodes SOEC lors de l ...Cette thèse se concentre sur les performances électrochimiques et la chimie de surface des cellules d'électrolyse à oxyde solide avancées (SOEC), ... Development of polarizable embedding coupled to static ... - DTU Orbit?An Efficient Linear-Scaling Electrostatic Coupling for Treat- ing Periodic Boundary Conditions in QM/MM Simulations?. In: J. Chem. Theory ... Density functional perturbation theory for modeling of weak ...This work has been accomplished in co-tutelle between Daniel Sebastiani at the Martin-Luther-Universität.
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