QM/MM Hybrid MethodsExplores the integration of quantum mechanics and molecular mechanics in computational chemistry using CP2K software.
Hybrid QM/MM ApproachesCovers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.
Large-Scale Computing FutureExplores large-scale computing, excitation processes in molecules, and the importance of accurate correlation energies in chemistry.
Molecular Dynamics SimulationsExplores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.
