Prof. Dr. Ricardo A. Mata

1999–2003: Chemistry Undergraduate Program (Licentiate), University of Lisbon, Portugal
2003–2007: Doctoral Degree (Dr. rer. nat.), Institute for Theoretical Chemistry, University of Stuttgart, Germany
2007–2009: Postdoctoral Research Fellow (FCT-Portugal), Group of Mathematical Physics, University of Lisbon, Portugal
2009–2015: W1 Junior Professor (Excellence Initiative), Computational Chemistry and Biochemistry Group, University of Göttingen, Germany
Since 2015: W2 Professor, Computational Chemistry and Biochemistry Group, University of Göttingen, Germany
Since 2019: Speaker, DFG Research Training Group BENCh (RTG 2455), University of Göttingen
Since 2024: Chair, "Computers in Chemistry" Division, GDCh

Major Research Interests
The group works at the interface of quantum chemical method development and application to chemical and biochemical problems.
Local correlation methods. A central line of research is the development of local correlation approaches that make high-level wavefunction methods — particularly coupled-cluster theory at the CCSD(T) level — computationally tractable for large systems. This involves the definition of correlation regions within localized molecular orbital frameworks, their integration with QM/MM and many-body expansion schemes, and the extension to multicomponent methods that explicitly treat nuclear quantum effects (proton delocalization, zero-point motion). These tools are applied to enzymatic active sites, molecular crystals, and condensed-phase environments where both accuracy and computational efficiency are required.
Enzymatic systems. QM/MM methods are used to study reaction mechanisms in enzymes at a quantitatively accurate level. Current topics include the role of proton transfer and low-barrier hydrogen bonds in catalysis, allosteric communication in multimeric enzymes, and the chemistry of naturally occurring covalent crosslinks in proteins — notably lysine–cysteine redox switches. Close collaboration with crystallographic and biochemical groups has led to publications in Nature, Nature Chemical Biology, and Nature Catalysis.
Non-covalent interactions and benchmarking. The group has a sustained interest in the accurate description of non-covalent interactions, with particular focus on London dispersion forces in molecular clusters and supramolecular systems. This work feeds into collaborative benchmarking efforts for numerical quantum chemistry, coordinated through the qmbench/GöBench initiative and the HyDRA blind challenge series for computational vibrational spectroscopy, conducted jointly with the Suhm group in Göttingen.

Homepage Department/Research Group
https://cchembio.github.io

ORCID: 0000-0002-2720-3364