Research

Our current research is mainly curiosity driven: We wish to obtain an understanding of the material world at the molecular level. Being able to compute what molecules do is nice. But a more fundamental understanding of why this is so, for example, why they adopt a certain geometry or why they possess a particular reactivity constitutes the true challenge and our ultimate objective. Because in this way, theory can contribute to a more rational design of new, valuable compounds, materials, and processes, which is chemistry's core business.

We are interested in developing novel chemical theories and methods for rationally designing molecules and materials, as well as chemical processes toward these compounds, based on quantum mechanics and advanced computer simulations. In particular, we focus on understanding trends in chemical reactivity in fields across chemistry, such as pericyclic reactions or homogeneous catalysis. In addition, we work on methods for analyzing the electronic structure and bonding mechanisms, as well as molecular structure and the theory of the chemical bond.

In this sense, we develop and apply the so-called Activation Strain Model (ASM) of reactivity in combination with the Energy Decomposition Analysis (EDA) and EDA-NOCV methods. For a recent review on this topic, see: I. Fernández and F. M. Bickelhaupt, Chem. Soc. Rev. 2014, 43, 4953.

We also actively collaborate with a number of reputed experimental and computational chemists and are part of the ORFEO-CINQA and CASI research networks.