The main goal of this project is to develop and employ an efficient protocol to compute resonance energies and lattice dynamics in emerging energy materials. This encompass both molecular systems, molecular-inorganic hybrids, and low-dimensional materials. Our investigation group at Uppsala Universality (PI: Tomas Edvinsson) has received financial support from the Swedish Research Council, VR (Proj id. 2023-05244, until 2027). The project goal is to investigate electronic and vibrational effects in emerging energy materials and the dependence on low dimensionality and exchange of elements. Here, method beyond standard density functional theory is needed where computational demanding GW, Bethe-Salpeter, and linear response approaches for 2D crystals are necessary to describe the excitonic behaviour of the 2D materials and their coupling to the lattice. Transition metal dichalcogenides and molecular systems will also be investigated.