Simulação

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Background; Hydrodynamic processes; Abiotic processes; Biotic e processes; Physical models of contaminant transport; Empirical models and vulnerability mapping; Modelling subsurface transport and fate processes, Applicationds of transport and fate information.

Useful concepts in molecular modelling. An introduction to computational quantum mechanics. Advanced ab initio methods, density functional theory and solid-state quantum mechanics. Empirical force field models: molecular mechanics. Energy minimisation and related methods for exp…

Molecular mechanics. Dynamics. The hydrogen molecule ion. The hydrogen molecule. The electron density. The hartree-fock model. The huckel model. Neglect of differential overlap models. Basics sets. Ab initio packages. Electron correlation. Slater's Xa Model. Density functional t…