Skip to main content
Linderman Library Rotunda stained glass dome
Lisa Fredin, assistant professor of chemistry at Lehigh University

Lisa Fredin

Associate Professor

610.758.2013
laf218@lehigh.edu
Sinclair Laboratory, Room 315A
Education:

Ph.D. in Chemistry, Northwestern University, Dec. 2012

B.S. in Chemistry, Biochemistry & Applied Mathematics, minor in Computer Science, cum laude, The University of Texas at Austin, May 2007

Explore this Profile
×

Additional Interests

  • Theoretical and computational chemistry
  • Electronic structure
  • Disorder in materials
  • Photochemistry/photophysics
  • Catalysis
  • Photoredox
  • Nanoscience

Research Statement

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 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!

Biography

Dr. Fredin (Fred+Dean) earned her B.S. in chemistry, biochemistry, and applied mathematics with a minor in computer science from the University of Texas at Austin. After taking advantage of undergraduate research opportunities in fields from microbiology to synthetic inorganic chemistry, she went to graduate school at Northwestern University, where she completed a joint computational-experimental Ph.D. in the groups of Mark A. Ratner and Tobin J. Marks, synthesizing molecules, measuring material properties, and modeling devices of hybrid organic-inorganic dielectrics. Choosing to focus on theoretical chemistry, she accepted a postdoctoral associateship at Lund University in Sweden with Petter Persson, where she modeled the photochemistry of transition-metal complexes for light-harvesting. She chose to come back to the states after two years as a National Research Council Research Associate to develop new computational tools that reduce the cost of screening materials for energy storage and generation applications at the National Institute of Standards and Technology in Gaithersburg, MD. Dr. Fredin’s research portfolio, initiated in 2015 at NIST, draws on her background combining experiment and theory to develop computational and theoretical models of fundamental electronic properties to design materials with targeted properties.

At Lehigh, the Fredin group develops models for a broad range of surface science applications, bridging physical chemistry, material science, nanoscience, and computation; as well as, probing the boundaries of the particle and wave approximations of electrons in materials. 

Selected Recent Publications:

  • Celebrating International Women’s day 2025: Women in physical chemistry: Chen, R.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. PhysChemChemPhys202527, 6430 - 6437. DOI: 10.1039/D5CP00110B
  • 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, 9593-9600DOI: 10.1021/acs.jpclett.4c02155
  • Knepp, Z.J.; Fredin, L. A.*, Finite Displacement Boltzmann Transport Theory (Δ-BTE) Reveals the Detrimental Effects of High Frequency Phonons on Mobility. Phys. Rev. B2024,109, 094307.  DOI: 10.1103/PhysRevB.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.  DOI: 10.1021/acs.jpca.3c07128
  • 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. C2023127, 21930-21939. DOI: 10.1021/acs.jpcc.3c06267
  • 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. Chem2023DOI: 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. PhysChemChemPhys2023DOI: 10.1039/D3CP01211E
  • 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. C2023127, 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.2023158, 064704. (DOI: 10.1063/5.0128125)
  • 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. PhysChemChemPhys202325, 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.2022e27062, 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 Omega202245, 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.2022121, 022401. (DOI: 10.1063/5.0096788)

Teaching

General Chemistry

CHM 040 – Honors General Chemistry 1 (Fall 2018, Fall 2021)
CHM 030/097 – General Chemistry 1 (Fall 2020)

Physical Chemistry

CHM 341/444 – Physical Chemistry: Molecular Structure, Bonding, & Dynamics (Spring Semester)
CHM 488/350 – Chemistry in Computers: extracting insights from molecules and materials (Fall 2019, Fall 2022)
CHM 343 – Physical Chemistry Laboratory (Fall 2024, Fall 2025)

Graduate Education

CHM 481 – Chemistry Seminar (Fall and Spring Semesters)
CHM 498 – Foundations of Graduate Chemistry (Fall Semester)

Teaching Interests:

General and Quantum Chemistry
Active learning
Multiple retrieval methods
Problem solving
Teamwork