Publications

Knepp, Z. J.; Fertal, D. R.; Masso, G. B.; Hamburger, R. C.; Guzman, C. A.; Young, E. R.; Fredin, L. A. Predicting Excited-State Absorption Spectra from Non-Aufbau Configurations. J. Chem. Theory Comput. 2025, 21, 19, 9736–9752
Knepp, Z. J.; Repa, G. M.; Fredin, L. A. Excited-state Methods for Molecular Systems: Performance, Pitfalls, and Practical Guidance. Chem. Phys. Rev. 2025, 6, 021304.
Minium, K.; Knepp, Z. J.; Sutton, M.; Falls, T.; Bobb, S. C.; McKeefery, C.; Smith, K.; Root, K. T. Characterization of a Highly Stable Solvent-Tolerant SGNH Superfamily Lipase from Sphaerobacter Thermophilus. Biochemistry 2025, 64, 11, 2412–2428.
Guzman, C. A.; Knepp, Z. J.; Chen, A. H.; Haber, J.; Joh, R.; Masso, G. B.; Fredin, L. A.; Young, E. R. Steric Substitution in Phenylazo Indoles Reveals Interplay of Steric and Electronic Effects on Photophysical Dynamics. Phys. Chem. Chem. Phys., 2025, 27, 21504-21517.
Knepp, Z. J. Modeling Excited States and Charge Transport with Density Functional Theory. Lehigh University, 2025.
Chen, A. H.; Knepp, Z. J.; Guzman, C. A.; Young, E. R.; Fredin, L. A. Intramolecular Subtleties in Indole Azo Dyes Revealed by Multidimensional Potential Energy Surfaces. Phys. Chem. Chem. Phys. 2025, 27, 6430-6437.

Yan, M.; Bowman, Z.; Knepp, Z. J.; Peterson, A.; Fredin, L. A.; Morris, A. J. Reaction Type Dependent Behavior of Redox-Hopping in MOFs–Does Charge Transport Have a Preferred Direction? J. Phys. Chem. Lett. 2024, 15, 11919–11926.
Knepp, Z. J.; Hamburger, R. C.; Thongchai, I. A.; Englehart, K.; Sorto, K.; Jaffer, A.; Young, E. R.; Fredin, L. A. Pinning Down Small Populations of Photoinduced Intermediates Using Transient Absorption Spectroscopy and Time-Dependent Density Functional Theory Difference Spectra to Provide Mechanistic Insight into Controlling Pyridine Azo Dynamics with Protons. J. Phys. Chem. Lett. 2024, 15, 9593–9600.
Repa, G. M.; Knepp, Z. J.; Fredin, L. A. A-site Doping to Alter Oxygen Vacancy Diffusion in SrTiO3. ACS Omega 2024, 24, 26719–26723.
Knepp, Z. J.; Fredin, L. A. Finite-displacement Boltzmann Transport Theory Reveals the Detrimental Effects of High-frequency Normal Modes on Mobility. Phys. Rev. B 2024, 109, 094307.
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, 128, 785–791.

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, 47, 11882–11889.
Knepp, Z. J.; Masso, G. B.; Fredin, L. A. Efficiently Predicting Directional Carrier Mobilities in Organic Materials with the Boltzmann Transport Equation. J. Chem. Phys. 2023, 158, 064704.

Knepp, Z. J.; Fredin, L. A. Real Temperature Model of Dynamic Disorder in Molecular Crystals. J. Phys. Chem. A 2022, 126, 3265–3272.

Knepp, Z. J.; Ghaner, A.; Root, K. T. Purification and Refolding Protocol for Cold-active Recombinant Esterase AaSGNH1 from Aphanizomenon Flos-aquae Expressed as Insoluble Inclusion Bodies. Prep. Biochem. Biotech. 2021, 52, 394–403.