16th International Conference on Theoretical Aspects of Catalysis (ICTAC-16) follows the series of meetings devoted to computational catalysis, which are organized every two years. The main interests of the series are: the development of methods of theoretical chemistry and physics to better address problems of modern catalysis the application of theoretical methods to study of catalytic systems and processes in heterogeneous, homogeneous, and enzymatic conditions. The series is also a forum to present and discuss the future trends in computational catalysis. The focus is put on the link between theoretical modelling and experimental results.