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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.
Research Interests
Papers共 193 篇Author StatisticsCo-AuthorSimilar Experts
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Nano lettersno. 15 (2024): 4528-4536
JOURNAL OF MATERIALS CHEMISTRY Ano. 4 (2024): 2110-2120
André Nyberg Borrfors,Dan J. Harding,Jonas Weissenrieder, Simone Ciaralli, Ashley Hallock,Tore Brinck
Journal of Electric Propulsionno. 1 (2023): 1-23
Tore Brinck, Suman Kalyan Sahoo
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 31 (2023): 21006-21019
Tore Brinck, Suman Kalyan Sahoo
Physical chemistry chemical physics : PCCPno. 31 (2023): 21006-21019
Journal of Molecular Modelingno. 9 (2022): 1-2
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