Ordered mesoporous (organo)silicas provide a highly tunable platform to modulate the hydrophobicity of their surfaces, through thermal control of surface hydroxyl density as well as the incorporation of organic framework linkers. [more]

After decades of rather unsuccessful attempts, computers are finally making impact on the practice of synthetic chemistry. This change is made possible by the combination of increased computing power and, above all, new algorithms to encode and manipulate synthetic knowledge at various levels, from sequences of full reactions to sequences of mechanistic steps. In my talk, I will illustrate how these advances have enabled completely autonomous planning of multistep syntheses of complex (natural product) targets, how they allow us to elucidate complex reaction mechanisms and, above all, discover new classes of reactions. [more]

The history of chemical discovery has been punctuated by computational and theoretical developments. Evolving from empirical observation, increasingly systematised experimentation allowed for the development of theoretical underpinnings, which in turn afforded the paradigm shifting application of computational techniques, which has since co-evolved with the development of the technologies upon which they are run. Recent years have seen the emergence of data-driven techniques and technologies for building powerful models, appearing to enable us to side-step the requirement for expensive physical simulations – replacing them with highly performant, but black-box alternatives. [more]