Application of quantum chemical models in chemistry and physics

Project funded by Swedish Research Council (Project grant), grant 2015-04104_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,500,000, as stated by the source. Runs 2015-01-01 to 2017-12-31. 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: This project is a continuation project under the same general title as used previously. During the past 15-20 years the focus has been on mechanisms for enzymes containing transition metals. The two main projects concern O-O bond formation in photosystem II, and proton pumping in cytochrome oxidase. For both projects major breakthroughs have been obtained the past decade. In the coming period these findings will be followed up by detailed studies. Enzymes that will also be studied are nitrogenase, FeMn-containing ribonucleotide reductase, methyl-coenzyme M reductase, and others. Models and methods will be continually developed with emphasis on large quantum chemical cluster models with 200 atoms and larger, for which excellent experience has been obtained.

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, funded by the Swedish Research Council with SEK 1,500,000, runs from January 1, 2015, to December 31, 2017, focusing on quantum chemical models in studying enzyme mechanisms, particularly in photosystem II and cytochrome oxidase. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.