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:
Repa, G. M.; Fredin, L. A.*, Mn environment in doped SrTiO3 revealed by first-principles calculation of hyperfine splittings. Appl. Phys. Lett., 2022, 121, 022401. (DOI: 10.1063/5.0096788)
Knepp, Z. J.; Fredin, L. A.*, Real Temperature Model of Dynamic Disorder in Molecular Crystals. J. Phys. Chem. A, 2022, 126, 3265-3272. (DOI: 10.1021/acs.jpca.2c02120) with Supplementary cover (J. Phys. Chem. A 126/2022) 126:20. (DOI: jpcafh/126/20)
Spielvogel, E.H.; Stevenson, B.G.; Stringer, M.J.; Hu, Y. ‡; Fredin, L.A.*; Sweirk, J. R.* Insights into the Mechanism of an Allylic Arylation Reaction via Photoredox Coupled Hydrogen Atom Transfer. J. Org. Chem., 2021, (DOI: 10.1021/acs.joc.1c02235)
Repa, G.; Fredin, L. A.*, Parameter Space Exploration Reveals Interesting Mn-doped SrTiO3 Structures. PhysChemChemPhys, 2021, 23, 23486-23500. (DOI: 10.1039/D1CP02417E) with Inside Front Cover (PhysChemChemPhys 23/2021) 23394-23394. (DOI: 10.1039/D1CP90215F)
Martin, S. M.; Oldacre, A. N..; Pointer, C. A.; Huang, T.; Repa, G.; Fredin, L. A.; Young, E. R.*, Proton-controlled Non-exponential Photoluminescence in a Pyridyl-Amidine-substituted Re(I) complex. Dalton Transactions, 2021, 50, 7265 – 7276. DOI: 10.1039/D1DT01132D
Wehrmann, C. M.; Imran, M.; Pointer, C. A.; Fredin, L. A.*; Young, E. R.*; Chen, M. S.*, Spin Multiplicity Effects in Doublet versus Singlet Emission: The Photophysical Consequences of a Single Electron. Chem. Sci., 2020, 11, 10212-10219. (DOI: 10.1039/d0sc04211k)