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 actively seeking graduate students to start in Fall 2025 for a range of materials chemistry calculation projects! In addition, we are recruiting undergraduate researchers for projects on amorphous materials and molecular photochemistry. Email Prof. Fredin if you are interested!
Selected Recent Publications:
Stevenson, B.; Gironda, C.; Talbott, E.; Prascsak, A.; Burnett, N.; Kompanijec, V.; Nakhamiyayev, R.; Fredin, L A.*; Swierk, J.R.*, Photoredox Product Selectivity Controlled by Persistent Radical Stability. J. Org. Chem. 2023, DOI: 10.1021/acs.joc.3c00490
Hamburger, R.C.; Huang, T.; Martin, S. M.; Pointer, C. A.; Fredin, L. A.*; Young, E. R.*, Ultra-fast excited-state dynamics of substituted trans-naphthalene azo moieties. PhysChemChemPhys, 2023, DOI: 10.1039/D3CP01211E
Stevenson, B. G.; Prascsak, A. V.; Lee, A. A.; Talbott, E. D.; Fredin, L. A.*; Swierk, J. R.*, Enhanced basicity of an electron donor–acceptor complex. Chem. Comm., 2023, 59, 2943-2945. (DOI: 10.1039/d2cc05985a)
Malik, A. S.; Fredin, L. A.*, Unraveling the water oxidation mechanism on stoichiometric and reduced rutile TiO2 (100) surface using first-principles calculations. J. Phys. Chem. C, 2023, 127, 3444–3451. (DOI: 10.1021/acs.jpcc.2c07411) with Supplementary cover (J. Phys. Chem C127/2023) (toc/jpccck/127/7)
Knepp, Z. J.; Fredin, L. A.*, Efficiently Predicting Anisotropic Charge Carrier Mobilities in Organic Materials with the Boltzmann Transport Equation. J. Chem. Phys., 2023, 158, 064704. (DOI: 10.1063/5.0128125)
Invited submission for Computational Modelling as a Tool in Catalytic Science Special Edition: Malik, A. S.┴; Fredin, L. A.*, Untangling product selectivity on low indexed rutile TiO2 surfaces using first-principles calculations. PhysChemChemPhys, 2023, 25, 2203-2211. (DOI: 10.1039/D2CP04939B)
Martin, S. M.; Repa, G.M.; Pointer, C. A.; Martin, M.; Rosenthal, J.; Fredin, L. A.*; Young, E. R.*, Elucidation of Complex Triplet Excited State Dynamics in Pd(II) Biladiene Tetrapyrroles. PhysChemChemPhys, 2023, 25, 2179-2189. (DOI: 10.1039/D2CP04572A)
Repa, G. M.; Fredin, L. A.*, Preparing experimentally representative faceted titantia nanoparticle models that are computationally tractable. Int. J. Quant. Chem., 2022, e27062, 1-14. (DOI: 10.1002/qua.27062)
Pugliese, A.; Shyam, B.; Repa, G.M.; Nguyen, P.; Mehta, A.; Webb, E.*; Fredin, L.A.*; Strandwitz, N.C.*, Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models. ACS Omega, 2022, 45, 41033-41043. (DOI: 10.1021/acsomega.2c04402)
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)
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)