In this talk, I shall mainly focus on four of our works on modeling materials for energy conversion. Three of these are on finding efficient materials for oxygen evolution reaction (OER) & oxygen reduction reactions (ORR) and hydrogen evolution reactions (HER). While the former few are involved in oxygen-air batteries and metal-air batteries (chemical energy storage) ]1], the latter ones are on water splitting processes in acidic and in alkaline (also at all pH values) media [2]. Final focus will be on finding thermoelectric materials with higher efficiency. To this end, I shall discuss the thermoelectric efficiency of a few interesting materials, namely, p-type SnO-PbO super lattice, and n-type ternary Ag2Se systems with S and Te doping [3]. These have been computed based on Boltzmann transport equations.