On the synergy between in silico approaches and flow

This talk will illustrate our work that lies at the interface of computational chemistry and flow organic chemistry. In silico approaches support the developmment of flow processes through different contributions, from suppressing by-products through corrective actions to guiding optimization. Selected examples encompass the production of pharmaceuticals, the neutralization of chemical warfare agents and the upgrading of industrial wastes. Our work converges toward a quantum assistant that merges computational chemistry and machine learning. This predictive model scouts for the vast and new chemical space that flow chemistry provides.