Publications
51. Thongchai, I.A.; Knepp, Z.J.; Fertal, D.R.; Flynn, H.; Young, E.R.*; Fredin, L.A.*, Acid Violet 3: A Base Activated Water-Soluble Photoswitch. J. Phys. Chem. A, 2024, DOI: 10.1021/acs.jpca.3c07128
50. Invited Perspective: Repa, G. M.; Fredin, L. A.*, Lessons learned from catalysis to qubits: General strategies to build accessible and accurate first-principles models of point defects. J. Phys. Chem. C, 2023, DOI: 10.1021/acs.jpcc.3c06267
49. Repa, G.M.; Fredin, L.A.*, Predicting Electronic Structure of Realistic Amorphous Surfaces. Adv. Theory Simul., 2023, DOI: 10.1002/adts.202300292 with Front cover (Adv. Theory Simul. 6/2023) DOI:10.1002/adts.202370024
48. Kompanijec, V.; Repa, G.M.; Fredin, L A.*; Swierk, J.R.*, Controlling product selectivity in oxidative desulfurization using an electrodeposited iron oxide film. Dalton Trans. 2023, DOI: 10.1039/D3DT01074K
47. Martin, S.M.; Knepp, Z.J.; Thongchai, I. A.; Englehart, K.; Sorto, K.; Jaffer, A.; Fredin, L.A.*; Young, E.R.*, The Doorstop Proton: Acid-controlled Photoisomerization in Pyridine-Based Azo Dyes. New J. Chem., 2023, DOI: 10.1039/D3NJ01769A
46. 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
45. 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
44. 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. DOI: 10.1039/d2cc05985a
43. 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, DOI: 10.1021/acs.jpcc.2c07411 with Supplementary Cover.
42. Knepp, Z. J.; Fredin, L. A.*, Efficiently Predicting Anisotropic Charge Carrier Mobilities in Organic Materials with the Boltzmann Transport Equation. J. Chem. Phys., 2023, DOI: 10.1063/5.0128125
41. 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. DOI: 10.1039/D2CP04939B
40. 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, DOI: 10.1039/D2CP04572A
39. Repa, G. M.; Fredin, L. A.*, Preparing experimentally representative faceted titantia nanoparticle models that are computationally tractable. Int. J. Quant. Chem., 2022 DOI: 10.1002/qua.27062
38. 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
37. 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
36. 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
35. 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., 2022, 87, 223–230. DOI: 10.1021/acs.joc.1c02235
34. 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
33. 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
32. 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
31. Temperton, R. H.; Rosemann, N. W.; Guo, M.; Johansson, N.; Fredin, L. A.; Prakash, O.; Wärnmark, K.; Handrup, K.; Uhlig. J.; Schnadt, J.; Persson, P. Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film. J. Phys. Chem. A, 2020, 124, 1603-1609. DOI: 10.1021/acs.jpca.0c00803
30. Fredin, L. A.; Wallenstein, J.; Sundin, E.; Jarenmark, M.; Fernanda, D.; de Mattos, B.; Persson, P.; Abrahamsson. M., Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands. Inorg. Chem., 2019, 58, 16354-16363. DOI: 10.1021/acs.inorgchem.9b01543
29. Tatsuno, H.; Kjaer, K.; Kunnus, K.; Harlang, T.; Timm, C.; Guo, M.; Chabera, P.; Fredin, L. A.; Hartsock, R.; Reinhard, M.; Koroidov, S.; Li, L.; Cordones, A.; Gordivska, O.; Prakash, O.; Liu, Y.; Laursen, M.; Biasin, E.; Hansen, F.; Vester, P.; Christensen, M.; Haldrup, K.; Németh, Z.; Sárosiné Szemes, D.; Bajnóczi, É.; Vankó, G.; van Driel, T.; Alonso-Mori, R.; Glownia, J.; Nelson, S.; Sikorski, M.; Lemke, H.; Sokaras, D.; Canton, S.; Ougaard Dohn, A.; Møller, K.; Nielsen, M.; Gaffney, K.; Wärnmark, K.; Sundström, V.; Persson, P.; Uhlig, J., Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy. Angew. Chem. Int. Ed., 2019, 58, 2-11. DOI: 10.1002/anie.201908065
28. Fredin, L. A.*; Persson, P., Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes. J. Phys. Chem. A, 2019, 255, 293-5299. DOI: 10.1021/acs.jpca.9b02927
27. Chabera, P.; Fredin, L. A.; Kjær, K. S.; Rosemann, N. W.; Lind, L.; Prakash, O.; Liu, Y.; Warnmark, K.; Uhlig, J.; Sundstrom, V.; Yartsev, A.; Persson, P., Band-Selective Dynamics in Charge-Transfer Excited Iron Carbene Complexes, Faraday Dis., 2019, 216, 191-210. DOI: 10.1039/C8FD00232K
26. Yang, W.-C. D.; Wang, C.; Fredin, L. A.; Lin, P. A.; Shimomoto, L.; Lezec, H. J.; Sharma, R., Active sites for CO Disproportionation on Au nanoparticle driven by Electron-Beam-excited Surface Plasmon Resonance revealed. Nat. Mater., 2019, 18, 614-619. DOI: 10.1038/s41563-019-0342-3
25. Bittle, E.; Biacchi, A.; Fredin, L. A.; Herzing, A.; Hight Walker, A. R.; Allison, A.; Gundlach, D., Investigation of transient localization in organic transistors: correlating anisotropic mobility and normal modes. Comm. Physics, 2019, 2, 29. DOI: 10.1038/s42005-019-0129-5
24. Kjær, K. S.; Kaul, N.; Prakash, O.; Chábera, P.; Rosemann, N. W.; Honarfar, A.; Gordivska, O.; Fredin, L. A.; Bergquist, K.-E.; Häggström, L.; Ericsson, T.; Lindh, L.; Yartsev, A.; Styring, S.; Huang, P.; Uhlig, J.; Bendix, J.; Strand, D.; Sundström, V.; Persson, P.; Lomoth, R.; Wärnmark, K., Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime. Science, 2019, 363, 249-253. DOI: 10.1126/science.aau7160
‒ Featured in Science Perspectives
23. Fredin, L. A.*; Allison, T. C., Semiempirical Configuration Interaction Calculations for Ru-Centered Dyes. J. Comp. Chem., 2018, 39, 1259-1266. DOI: 10.1002/jcc.25190
22. 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., 2018, 9, 459-463. DOI: 10.1021/acs.jpclett.7b02962
21. 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., 2018, 9, 405-414. DOI: 10.1039/C7SC02815F
20. Ericson, F.; Honarfar, A.; Prakash, O.; Tatsuno, H.; Fredin, L. A.; Handrup, K.; Chabera, P.; Gordivska, O.; Kjær, K. S.; Liu, Y.; Schnadt, J.; Wärnmark, K.; Sundström, V.; Persson, P.; Uhlig, J., Electronic structure and excited state properties of iron carbene photosensitizers - a combined X-ray absorption and quantum chemical investigation. Chem. Phys. Lett., 2017, 683, 559-566. DOI: 10.1016/j.cplett.2017.03.085
19. 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. Nature, 2017, 543, 627-628. DOI: 10.1038/nature21430
‒ Featured in Nature Chemistry-News/Views
18. Zhang, W.; Kjær, K. S.; Alonso-Mori, R.; Bergmann, U.; Chollet, M.; Fredin, L. A.; Hadt, R. G.; Hartsock, R. W.; Harlang, T.; Kroll, T.; Kubiček, K.; Lemke, H. T.; Liang, H. W.; Liu, Y.; Nielsen, M. M.; Persson, P.; Robinson, J. S.; Solomon, E. I.; Sun, Z.; Sokaras, D.; van Driel, T. B.; Weng, T.-C.; Zhu, D.; Wärnmark, K.; Sundström, V.; Gaffney, K. J., Manipulating Charge Transfer Excited State Relaxation and Spin Crossover in Iron Coordination Complexes with Ligand Substitution. Chem. Sci., 2017, 8, 515-523. DOI: 10.1039/c6sc03070j
17. 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. ChemPhysChem, 2016, 17, 3845-3852. DOI: 10.1002/cphc.201600985
‒ Cover (ChemPhysChem 23/2016) 12:23. DOI: 10.1002/cphc.201601223
16. 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., 2016, 145, 104310. DOI: 10.1063/1.4962254
15. 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., 2016, 45, 11723-11732. DOI: 10.1039/c6dt01070a
14. Fredin, L. A.; Wӓrnmark, K.; Sundstrӧm, V.; Persson, P., Molecular and Interfacial Calculations of Fe(II) Light Harvesters. ChemSusChem, 2016, 9, 667-675. DOI: 10.1002/cssc.201600062
‒ Cover (ChemSusChem 07/2016) by Fredin, L. A. 9: 651. DOI: 10.1002/cssc.201600689
‒ Featured on Lund News with video.
13. Fredin, L. A.*; Allison, T. C., Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool. Light Harvesters. J. Phys. Chem. A, 2016, 120, 2135-2143. DOI: 10.1021/acs.jpca.6b00921
12. 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. 2016, 55, 3015-3022. DOI: 10.1021/acs.inorgchem.5b02893
11. 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., 2015, 7, 883-889. DOI: 10.1038/nchem.2365
‒ Featured in Nature Chemistry-News/Views, Chemistry & Engineering News, Kemisk Tidskrift (in Swedish), Videnskab (in Danish), NPG Asia Materials, and Lund News
10. Invited contribution: 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 2015, 119, 7378-7392. DOI: 10.1021/jp510950u
9. Jarenmark, M.; Fredin, L. A.; Hedberg, J. H.J.; Doverbratt, I.; Persson, P.; Abrahamsson, M., A Homoleptic Trisbidentate Ru(II)-complex of a Novel Bidentate Biheteroaromatic Ligand based on Quinoline and Pyrazole groups: Structural, Electrochemical, Photophysical and Computational Characterization. Inorg. Chem. 2014, 53, 12778-12790. DOI: 10.1021/ic502432c
8. Liu, Y.; Kjær,K. S.; Fredin, L. A.; Chábera, P.; Harlang,T.; Canton, S. E.; Lidin, S.; Zhang, J.; Lomoth, R.; Bergqvist, K.-E.; Persson, P.; Wärnmark, K.; Sundström, V., A Heteroleptic Ferrous Complex with Mesoionic Bis(1,2,3-triazol-5-ylidene) Ligands: Taming the MLCT Excited State of Iron(II). Chem. Eur. J. 2014, 21, 3628-3639. DOI: 10.1002/chem.201405184
‒ Inside Back Cover (Chem. Eur. J. 9/2015) by Fredin, L. A. 21: 3831. DOI: 10.1002/chem.404919
7. Fredin, L. A.; Pápai, M.; Rozsályi, E.; Vankó, G.; Wärnmark, K.; Sundström, V.; Persson, P., Exceptional Excited-State Lifetime of an Iron(II)–N-Heterocyclic Carbene Complex Explained. J. Phys. Chem. Lett. 2014, 5, 2066-2071. DOI: 10.1021/jz500829w
6. Parada, G. A.; Fredin, L. A.; Santoni, M.-P.; Jäger, M.; Lomoth, R.; Hammarström, L.; Johansson, O.; Persson, P.; Ott, S., Tuning the Electronics of Bis(tridentate)ruthenium(II) Complexes with Long-Lived Excited States: Modifications to the Ligand Skeleton beyond Classical Electron Donor or Electron Withdrawing Group Decorations. Inorg. Chem. 2013, 52, 5128-5137. DOI: 10.1021/ic400009m
5. Fredin, L. A.; Li, Z.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., Substantial Recoverable Energy Storage in Percolative Metallic Aluminum-Polypropylene Nanocomposites. Adv. Funct. Mater. 2013, 23, 3560-3569. DOI: 10.1002/adfm.201202469
4. Fredin, L. A.; Li, Z.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., Sustainable High Capacitance at High Frequencies: Metallic Aluminum-Polypropylene Nanocomposites. ACS Nano 2012, 7, 396-407. DOI: 10.1021/nn3044148
3. Fredin, L. A.; Li, Z.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., Enhanced Energy Storage and Suppressed Dielectric Loss in Oxide Core-Shell Polyolefin Nanocomposites by Moderating Internal Surface Area and Increasing Shell Thickness. Adv. Mater. 2012, 24, 5946-5953. DOI: 10.1002/adma.201202183
‒ Frontispiece (Adv. Mater. 44/2012) by Fredin, L. A. Adv. Mater., 24: 5945. DOI: 10.1002/adma.201290280
2. Schlitz, R. A.; Yoon, K. H.; Fredin, L. A.; Ha, Y.-G.; Ratner, M. A.; Marks, T. J.; Lauhon, L.J., Weibull analysis of dielectric breakdown in a self-assembled nano-dielectric for organic transistors, J. Phys. Chem. Lett., 2010, 1, 3292-3297. DOI: 10.1021/jz101325r
1. Li, Z.; Fredin, L. A.; Tewari, P.; DiBenedetto, S. A.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., In Situ Catalytic Encapsulation of Core-Shell Nanoparticles having Variable Shell Thickness. Dielectric and Energy Storage Properties of High-Permittivity Metal Oxide Nanocomposites, Chem. Mater. 2010, 22, 5154–5164. DOI: 10.1021/cm1009493