Lisa Fredin

Assistant Professor
Sinclair Laboratory, Room 315A
Research Interests: 
theoretical and computational chemistry
electronic structure
disorder in materials
Teaching Interests: 
General and Quantum Chemistry
active learning
multiple retrieval methods
problem solving

Focusing on the development of models at the interface of experiment and theory, the Fredin group uses quantum chemistry to interrogate the chemical physics of catalytic materials and improve fundamental understanding of structure-activity relationships in catalytic processes. Our approach uses the recent advances in computing power and method development to increase the reliability of experimental comparison and theoretically predicted materials from atomic to nanoscale. Specifically, we use both local orbital and plane-wave basis set density functional theory (DFT) to develop models to investigate fundamental electronic processes, especially charge and energy transfer, electron transport, and catalytic reactivity, in complex electronic systems. 

We are currently recruiting undergraduate researchers for projects on dopants in perovskite-oxides and heterogeneous catalysis on nanoparticle surfaces. Email Prof. Fredin if you are interested!

Selected Recent Publications:

Fredin, L. A.; Allison, T. C., Semiempirical Configuration Interaction Calculations for Ru-Centered Dyes. J. Comp. Chem., 201839, 1259-1266. DOI: 10.1002/jcc.25190

Chabera, P.; Kjær, K.; Prakash, O.; Honarfar, A.; Liu, Y.; Fredin, L. A.; Harlang, T.; Lidin, S.; Uhlig, J.; Sundstrom, V.; Lomoth, R.; Persson, P.; Wärnmark, K., A FeII Hexa N-Heterocyclic Carbene Complex with a 528 ps Metal-to-Ligand Charge-Transfer Excited-State Lifetime. J. Phys. Chem Lett.20189, 459-463. DOI: 10.1021/acs.jpclett.7b02962

Leshchev, D.; Harlang, T. C. B.; Fredin, L. A.; Khakhulin, D.; Liu, Y.; Biasin, E.; Laursen, M. G.; Newby, G. E.; Haldrup, K.; Nielsen, M. M.; Warnmark, K.; Sundstrom, V.; Persson, P.; Kjaer, K. S.; Wulff, M., Tracking the Picosecond Deactivation Dynamics of a Photoexcited Iron Carbene Complex by Time-Resolved X-ray Scattering. Chem. Sci.2017. DOI: 10.1039/C7SC02815F

Chábera, P.; Liu, Y.; Prakash, O.; Thyrhaug, E.; El Nahhas, A.; Honarfar, A.; Essén, S.; Fredin, L. A.; Harlang, T.; Kjaer, K. S.; Handrup, K.; Ericson, F.; Tatsuo, H.; Morgan, K.; Schnadt, J.; Häggström, L.; Ericsson, T.; Sobkowiak, A.; Lidin, S.; Huang, P.; Styring, S.; Uhlig, J.; Bendix, J.; Lomoth, R.; Sundström, V.; Persson, P.; Wärnmark, K., A low-spin Fe(III) complex with 100 ps ligand-to-metal charge transfer photoluminescence. Nature2017543, 627-628. DOI: 10.1038/nature21430

§  Featured in Nature Chemistry-News/Views

Freitag, M.; Yang, W.; Fredin, L. A.; D’Amario, L.; Karlsson, K. M.; Hagfeldt, A.; Boschloo, G., Supramolecular Hemicage Cobalt Mediators for Dye-Sensitized Solar Cells. ChemPhysChem201617, 3845-3852. DOI: 10.1002/cphc.201600985

§  Cover Picture (ChemPhysChem 23/2016) 12:23.

Fredin, L. A.; Persson, P., Computational Characterization of Competing Energy and Electron Transfer States in Bimetallic Donor-Acceptor Systems for Photocatalytic Conversion. J. Chem. Phys.2016145, 104310. DOI: 10.1063/1.4962254

Hedberg, J. H. J.; Fredin, L. A.; Jarenmark, M.; Persson, P.; Abrahamsson, M., Chemical Consequences of Pyrazole Orientation in RuII Complexes of Unsymmetric Quinoline-Pyrazole Ligands. Dalton Trans.20164511723-11732. DOI: 10.1039/C6DT01070A

Fredin, L. A.; Wӓrnmark, K.; Sundstrӧm, V.; Persson, P., Molecular and Interfacial Calculations of Fe(II) Light Harvesters. ChemSusChem20169, 667-675DOI: 10.1002/cssc.201600062

§  Cover Picture (ChemSusChem 07/2016) by Fredin, L. A. 9: 651.

§  Featured on Lund News with video.

Fredin, L. A.; Allison, T. C., Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool. Light Harvesters. J. Phys. Chem. A2016120, 2135-2143DOI: 10.1021/acs.jpca.6b00921

Jarenmark, M.; Carlström, G.; Fredin, L. A.; Hedberg, J. H.J.; Doverbratt, I.; Persson, P.; Abrahamsson, M., Diastereomerization Dynamics of a Polyheteroaromatic Ru(II) complex. Inorg. Chem. 201655, 3015-3022. DOI: 10.1021/acs.inorgchem.5b02893

Harlang,T.; Liu, Y.; Gordivska, O.; Fredin, L. A.; Ponseca, C. S. Jr.; Huang, P.; Chàbera, P.; Kjær, K. S.; Mateos, H.; Uhlig, J.; Lomoth, R.; Wallenberg, L. R.; Styring, S.; Persson, P.; Sundstrӧm, V.; Wӓrnmark, K., Iron sensitizer converts light to electrons with 92 % yield. Nature Chem., 20157, 883-889. DOI: 10.1038/nchem.2365

§  Featured in Nature Chemistry-News/ViewsChemistry & Engineering NewsKemisk Tidskrift (in Swedish)Videnskab (in Danish)NPG Asia Materials, and Lund News

Kuhar, K.; Fredin, L. A.; Persson, P., Theoretical study of photoinduced charge separation in hetero-bimetallic Ru(II)-Co(III) complexes. J. Phys. Chem. B 2015119, 7378-7392. DOI: 10.1021/jp510950u

§  Invited contribution.