This proposal is a continuation of NAISS 2024/5-461 which has been supporting experimental high pressure activities in producing new solid state oxide and fluoride compounds in which later transition metals (T) are locked in expanded oxidation states. 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. The computations center around the application of crystal structure prediction (CSP) techniques to establish the phase space of binary T-O and T-F systems (T = Fe – Cu). Predicted compositions and structures will then serve as valuable input for evaluating and guiding the experiments. The calculations are being done in the pressure range of 0-30 GPa. The stability of the obtained compounds is being checked using Hull line and phonon calculations. For predicted stable phases (p,T)-dependent electronic structure and phonon calculations are being performed. In addition, magnetic structures and their p,T dependence are being characterized by computation. We have been applying computations in tandem to our experimental efforts and have been focusing on the Co-O and Cu-F systems. In particular, the experiments afforded two new binary higher Co-oxides, Co2O3 and CoO2. We have finished the CSP calculations for the Co-O system but still have to do DFT+U calculations to assess the proper ground state structures and then finalize with the magnetic structures. Likewise during the proposed continuation we want to conclude the Cu-F system and come as far as possible with the Ni-O and Cu-O systems.