2022/2024

A Wave Function Based Framework for Describing Photoactivated Redox Processes

Natural Sciences

Principal investigators

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Ida-Marie Høyvik

Associate Professor
Norwegian University of Science and Technology (NTNU)
Year at CAS

Abstract

Approaching redox processes from viewing molecules as electronically open quantum systems requires the conceptual and technical knowledge from fields of research such as high-level electronic structure theory, response theory, non-equilibrium statistical mechanics, molecular dynamics, quantum transport, electron transfer theory, and multiscale modelling. The project has therefore gathered collaborators from these research fields, and part of the initial work has been on merging and understanding concepts, relations and terminology from these fields. Electronic structure theory for photoactivated redox processes is a complicated topic since one must be able to describe the result of an electron transfer (the redox), compute ground and photoexcited electronic states of the reacting systems along the reaction coordinate, while knowing that solvent effects will have a significant effect on the electron transfer process.

Fellows

Sonia Coriani

Professor
Technical University of Denmark
Year at CAS
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Sarai Dery Folkestad

Associate Professor
Norwegian University of Science and Technology (NTNU)
Year at CAS
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Erik Donovan Hedegård

Associate Professor
University of Southern Denmark
Year at CAS
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Jógvan Magnus Haugaard Olsen

Associate Professor
Technical University of Denmark
Year at CAS
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Janus Juul Eriksen

Associate Professor
Technical University of Denmark
Year at CAS
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Anders Lervik

Associate Professor
Norwegian University of Science and Technology (NTNU)
Year at CAS

News

Ida-Marie Høyvik, an Associate Professor at the Department of Chemistry, Norwegian University of Science and Technology (NTNU), spent the last two weeks of February at CAS for her research stay.