Computational methods are extensively applied in the field of materials science recently. This talk will specifically focus on our recent efforts in applying different computational methods for studying energy-related materials. It will include using Monte Carlo simulation techniques to study the formation of silica microporous (zeolites), studying the material properties of new 2D materials and metal oxides for energy-related applications, developing bond energy models for describing corrosion resistant alloys and alloy oxides as well as applying machine learning for predicting the corrosion resistance of alloys for achieving better corrosion resistant alloys.