The project uses available programs (commercial and non-commercial) including Gaussian 16, xTB, ORCA, Gromacs, Multiwfn, Lammps, Matlab, and our own codes to study molecular dynamics, (time-dependent) density functional theory modelling and Monte Carlo simulation of conjugated oligomeric and polymeric systems. This includes generation of potential energy surfaces, and classical and quantum dynamics. The simulated materials are semi-conducting materials and have the main applications in organic solar cells, light-emitting diodes and field effect transistors. We use COMSOL Multiphysics to simulate the performance of organic thermoelectric generators, such as the open circuit voltage generated under a fix temperature gradient. Several approaches for enhancing the performance of organic thermoelectric generator were proposed based on the simulation results. With the simulation, we can predict band gap, absorption spectra, molecular geometry of the molecules, which are very important to determine their final device performance. The prediction can help us to avoid synthetic efforts for less promising molecules. The project is shared for the users in the division of Applied Chemistry at Department of Chemistry and Chemical Engineering.