Quantum Chemical Studies of Enzymatic and Homogeneous Catalysis

Project funded by Swedish Research Council (Project grant), grant 2019-04010_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 3,280,000, as stated by the source. Runs 2020-01-01 to 2023-12-31. Keywords: Naturvetenskap, Natural Sciences, Kemi, Chemical Sciences, Teoretisk kemi, Theoretical Chemistry. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-05); national funding data, not CORDIS. Abstract given by the source: Great advances in the theoretical and computational methods and developments in the computer hardware have made quantum chemistry an indispensible tool in chemical research today. The aim of this research program is to develop and use accurate state-of-the-art quantum chemical methodology to study enzymatic and homogeneous catalysis. The focus is on basic understanding of the reaction mechanisms and sources of various selectivities in these processes.In the field of enzyme modeling, we will use the cluster approach in conjunction with other computational techniques to design large models of active sites and study reaction mechanisms of enzymes of biocatalytic interest. Some of the specific problems that will be addressed are enzymes in the families of vanadium-dependent haloperoxidases and so-called Pictet-Spenglerases.In homogeneous catalysis, the work will focus on applications in fluorination chemistry and reactions in confined spaces. Density functional theory will be applied in combination with mixed explicit-implicit solvation methods and microkinetic simulations. Full energy surfaces will be calculated and compared for competing pathways and the sources of catalytic power and selectivities will be established.The projects will produce large quantities of information that will be used both to rationalize experimental results and also as a predictive tool, which will be valuable for both the theoretical and experimental communities.

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 Enzymatic and Homogeneous Catalysis" is funded by the Swedish Research Council with a grant of SEK 3,280,000, running from January 1, 2020, to December 31, 2023, at Stockholm University. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.