Compared with peripheral late-stage transformations mainly focusing on carbon–hydrogen
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …

For many chemical processes the accurate description of solvent effects are vitally important.
Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute …

While the field of first-principles explorations into chemical reaction space has been
continuously growing, the development of strategies for analyzing resulting chemical …

The thorough understanding of chemical systems by means of quantum chemical
calculations requires knowledge about vast numbers of possibly relevant intermediates and …