Tore Brinck

Research Interests

The research is focused on computational chemistry, particularly quantum chemistry, and involves method development and applications. My interests include:

• Development of molecular surface  property descriptors (MSPA) defined from the electron density distribution and/or accurate Kohn-Sham orbitals. Descriptors are used for analysis and prediction of reactivity and intermolecular interactions in molecules, supramolecular systems, nanoparticles and extended surfaces of metals and metal oxides. This type of analysis has been instrumental for the understanding of halogen bonds and regium bonds, among others, within the concepts of σ-hole and π-hole bonding. We were first to analyze halogen bonds by surface electrostatic potentials in 1993, and introduced the regium bond (or coinage metal bond) in 2017.
• The analysis of chemical reactions and heterogenous catalysis in solvated systems. Particularly, chemical reactions catalyzed by nanoparticles and extended surfaces, with applications in solar energy, electrocatalysis and nuclear energy utilization.
• Computational analysis of enzymatic reactions and the redesign of enzymes to facilitate the catalysis of non-native reactions of importance in chemical synthesis.
• Computational design and analysis of molecules for chemical and electric space propulsion.

Short CV

• M.Sc. in Chemical Science and Engineering, School of Chemical Engineering, KTH Royal Institute of Technology, Stockholm, 1990.
• Ph.D. in Chemistry, Department of Chemistry, University of New Orleans, 1993. 

Ph.D thesis: Analysis of Intermolecular Interactions Using Calculated Molecular Properties: An Ab Initio Quantum Chemical Study. Advisor:  Prof. Peter Politzer.

• Assistant Professor, Physical Chemistry, KTH Royal Institute of Technology, Stockholm, 1993-1997.
• Awarded the academic title Docent  in Physical Chemistry, KTH, 1996.
• Associate Professor, Physical Chemistry, KTH Royal Institute of Technology, Stockholm, KTH Royal Institute of Technology, Stockholm, 1998-2005
• Professor in Physical Chemistry (specialization Quantum Chemistry), KTH Royal Institute of Technology, Stockholm, 2006-
• Head (prefekt) of Department of Chemistry, KTH Royal Institute of Technology, Stockholm, 2011-2017.

Selected Recent Publications

Full updated list of publications at Google Scholar.

(1)    Jorner, K.; Brinck, T.; Norrby, P.-O.; Buttar, D. Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies. Chem. Sci. 2021, 12, 1163-1175. 

(2)      Brinck, T.; Stenlid, J. H. The molecular surface property approach: a guide to chemical interactions in chemistry, medicine, and material science. Adv. Theory. Simul. 2019, 2, 1800149.

(3)    Halldin Stenlid, J.; Johansson, A. J.; Brinck, T. σ-Holes and σ-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles: introducing regium bonds. Phys. Chem. Chem. Phys. 2018, 20, 2676-2692.

(4)  Stenlid, J. H.; Brinck, T. Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis. J. Am. Chem. Soc. 2017, 139, 11012-11015.

(5)    Stenlid, J. H.; Soldemo, M.; Johansson, A. J.; Leygraf, C. A.; Gothelid, M.; Weissenrieder, J.; Brinck, T. Reactivity at the Cu2O(100):Cu-H2O interface: a combined DFT and PES study. Phys. Chem. Chem. Phys. 2016, 18, 30570-30584.

(6)  Brinck, T.; Carlqvist, P.; Stenlid, J. H. Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding. J. Phys. Chem. A 2016, 120, 10023-10032.

In the News

Chemistry World (2017): Chemists find the σ-hole reason gold catalysts work

Chemistry World (2018): Introducing regium bonds