Recently methods have been established at synchrotron facilities that enable in-situ diffraction studies of oxygenation and fluorination reactions at pressures up to 20 GPa (200 kbar) and temperatures in excess of 1000 °C. This unique capability allows the exploration of truly new oxide and fluoride solid state compounds in which later transition metals are locked in expanded oxidation states. Preliminary results indicate that even new binary compounds (e.g. FeF4, CoO2, Ni2O3, CuF3, Cu2O3) can be afforded at the accessible p,T range. Based on the unusual electron configuration of the highly oxidized transition metals these materials are expected to reveal new magnetic states and magneto-electronic properties. We want to apply computational methods in tandem to our experimental efforts in producing new oxide and fluoride materials by high pressure chemistry. In particular, computational activities will include the application of crystal structure prediction (CSP) techniques to establish the phase space of binary T-O and T-F and ternary M-T-O and M-T-F systems (T = Fe – Cu, M = K, Ca). Predicted compositions and structures will then serve as valuable input for evaluating and guiding the experiments. The calculations will be done in the pressure range of 0-30 GPa. The stability of the obtained compounds will be checked using Hull line and phonon calculations. For predicted stable phases (p,T)-dependent electronic structure and phonon calculations will be performed. In addition, magnetic structures and their p,T dependence will be characterized by computation.