New Developments in Computational Catalysis I: Molecular Catalysts and Surface Dynamics

Electronic structure calculations are widely used to predict and characterize properties of catalysts and chemical reaction mechanisms. This session solicits contributions that utilize or develop new approaches to address shortcomings in the current state of the art, improving upon the predictive ability of computational methods. Examples include enhancements to methods such as density functional theory (e.g. functional development); creation of novel/improved catalyst models; multi-scale approaches; approaches to interpret large quantities of computational data; novel approaches for modeling multiphase interfaces and amorphous materials; methods that reduce computational cost. Studies employing existing methodology for novel catalysts/chemistries are not appropriate for this session.