Computational chemistry for catalysis and material sciences

This is a combined proposal for an annual computational budget of the Inorganic Systems Engineering (ISE) group at TU Delft. The research integrates chemical theory, spectroscopy, chemical engineering and advanced synthetic approaches. Recently, the research topics also include automation and integration of high-throughput experimentation and computational chemistry. The primary goal of the group is to develop new computational tools to guide the experimental studies towards well-defined durable catalytic ensembles and functional materials with pre-defined functions, tailored reactivity and tunable characteristics to address problems relevant to alternative energy, renewable chemistry and novel catalyst designs.