Quantum Chemical Studies of Asymmetric Biocatalysis and Homogeneous Catalysis

Project funded by Swedish Research Council (Project grant), grant 2012-02406_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 2,400,000, as stated by the source. Runs 2013-01-01 to 2015-12-31. Keywords: Naturvetenskap, Natural Sciences, Kemi, Chemical Sciences, Fysikalisk kemi, Physical Chemistry. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-04); national funding data, not CORDIS. Abstract given by the source: Quantum chemistry has today reached the level of efficiency and accuracy that makes it an indispensable tool in chemical research. The most important factor behind this is the development of the density functional theory (DFT) approach. Of course, the nearly exponential advancement in computer power has also a major impact on the field. The aim of this research program is to develop and use accurate state-of-the-art quantum chemical methodology to study catalysis and enantioselectivity in both enzymes of biocatalytic interest and metal-catalyzed reactions. Large models of the enzyme active sites and the organic catalysts will be developed and characterized in terms of geometries, spin, oxidation and protonation states and other properties. Full energy surfaces will be calculated and compared for competing catalytic pathways and the sources of various selectivities will be established. The work will be conducted in close collaboration with experimental groups and the research program will produce large quantities of structural, electronic, and mechanistic information that have fundamental explanatory and predictive powers for both the theoretical and experimental communities. Although the focus of the research will be on fundamental understanding of reaction mechanisms and origins of selectivity, successful outcome will undoubtedly lead to the development of new improved catalysts for industrial processes.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Quantum Chemical Studies of Asymmetric Biocatalysis and Homogeneous Catalysis" was funded by the Swedish Research Council with SEK 2,400,000 from 2013 to 2015, focusing on quantum chemistry applications in catalysis and enantioselectivity. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.