First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials Ghent University
Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level. At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in ...