PUBLICATIONS

Below is a list of all works in press or published. A list including submitted work that is still under review, along with any links to preprint versions, can be accessed here.


  1. Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations Song, Z.; Bersson, J. S.; Thompson, L. M. J. Chem. Phys. 2025, 162 (10), 104107.

  2. Photoelectron-remnant interaction effects on remnant wavefunctions in low kinetic energy electron detachment events Kinyua, A. M.; Hratchian, H. P.; Jarrold, C. C.; Thompson, L. M. J. Chem. Phys. 2025, 162 (6), 064304.

  3. Electronic structures and spin frustration in Ln3O (Ln = Ce, Sm, Gd) neutrals and anions determined by anion photoelectron spectroscopy. Huizenga, C. D.; Vaish, S.; Thompson, L. M.; Jarrold, C. C. J. Chem. Phys. 2025, 162 (5), 054301.

  4. Distance and orientation dependence of triplet-triplet energy transfer couplings based on nonorthogonal multireference wavefunctions. Saha, S.; Mackintosh, M. J.; Thompson, L. M.; Kozlowski, P. M. J. Phys. Chem. A 2025, 129 (4), 967-977.

  5. Time propagation of electronic wavefunctions using nonorthogonal determinant expansions. Dong, X.; Thompson, L. M. J. Chem. Phys. 2024, 160 (2), 024106.

  6. Nonorthogonal multireference wave function description of triplet–triplet energy transfer couplings. Thompson, L. M.; Kempfer-Robertson, E. M.; Saha, S.; Parmar, S.; Kozlowski, P. M. J. Chem. Theory Comput. 2023, 19 (21), 7685-7694.

  7. Reactivity of group 5 and 6 single-site photocatalysts for partial oxidation of methane: Comparison of chromium, niobium, and tungsten-doped mesoporous amorphous silica. Evrard, C. N.; Thompson, L. M. J. Phys. Chem. A 2023, 127 (33), 6974-6988.

  8. Mechanistic origin of selective methane to methanol oxidation on vanadium-doped mesoporous amorphous silica photocatalyst. Evrard, C. N.; Thompson, L. M. J. Phys. Chem. C 2023, 127 (22), 10488–10498.

  9. Protonation state control of electric field induced molecular switching mechanisms. Kempfer-Robertson, E. M.; Avdic, I.; Haase, M. N.; Pike, T. D.; Thompson, L. M. Phys. Chem. Chem. Phys. 2023, 25, 5251-5261.

  10. Nonorthogonal active space decomposition of wave functions with multiple correlation mechanisms. Kempfer-Robertson, E. M.; Mahler, A. D.; Haase, M. N.; Roe, P.; Thompson, L. M. J. Phys. Chem. Lett. 2022, 13 (51), 12041-12048.

  11. Role of exact exchange in difference projected double-hybrid density functional theory for treatment of local, charge transfer, and Rydberg excitations. Kempfer-Robertson, E. M.; Haase, M. N.; Bersson, J. S.; Avdic, I.; Thompson, L. M. J. Phys. Chem. A 2022, 126 (43), 8058-8069.

  12. Oriented external electric field tuning of unsubstituted azoheteroarene thermal isomerization half- lives. Avdic, I.; Kempfer-Robertson, E. M.; Thompson, L. M. J. Phys. Chem. A 2021, 125 (37), 8238-8248.

  13. Kinetics of phosphotungstic acid catalyzed condensation of levulinic acid with phenol to diphenolic acid: Temperature-controlled regioselectivity. Rahaman, M. S.; Tulaphol, S.; Hossain, M. A.; Evrard, C. N.; Thompson, L. M.; Sathitsuksanoh, N. Mol. Catal. 2021, 514, 111848.

  14. Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings. Mahler, A. D.; Thompson, L. M. J. Chem. Phys. 2021, 154 (24), 244101.

  15. Difference projection-after-variation double-hybrid density functional theory applied to the calculation of vertical excitation energies. Kempfer-Robertson, E. M.; Pike, T. D.; Thompson, L. M. J. Chem. Phys. 2020, 153 (7), 074103.

  16. Global elucidation of self-consistent field solution space using basin hopping. Dong, X.; Mahler, A. D.; Kempfer-Robertson, E. M.; Thompson, L. M. J. Chem. Theory Comput. 2020, 16 (9), 5635-5644.

  17. The effect of oriented external electric fields on the photo and thermal isomerization of azobenzene. Kempfer-Robertson, E. M.; Thompson, L. M. J. Phys. Chem. A 2020, 124 (18), 3520-3529.

  18. Assessing the calculation of exchange coupling constants and spin crossover gaps using the approximate projection model to improve density functional calculations. Sheng, X.; Thompson, L. M.; Hratchian, H. P. J. Chem. Theory Comput. 2020, 16 (1), 154-163.

  19. Excited state electronic structure of single-site vanadium oxide photocatalysts supported on mesoporous silica. Evrard, C. N.; Mahler, A. D.; Thompson, L. M. In Computational photocatalysis: Modeling of photophysics and photochemistry at interfaces; Kilin, D., Kilina, S., Han, Y., Eds.; ACS Symposium Series, American Chemical Society, Washington, DC, 2019; Vol. 1331, 327-341.

  20. On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La–Lu). Harb, H.; Thompson, L. M.; Hratchian, H. P. Phys. Chem. Chem. Phys. 2019, 21, 21890-21897.

  21. The influence of β-ammonium substitution on the reaction kinetics of aminooxy condensations with aldehydes and ketones. Ogunwale, M. A.; Knipp, R. J.; Evrard, C. N.; Thompson, L. M.; Nantz, M. H.; Fu, X-A., ChemPhysChem 2019, 20 (6), 815-822.

    ChemPhysChem Cover

  22. On approximate projection models. Thompson, L. M.; Hratchian, H. P. Mol. Phys. 2019, 117(9-12), 1421–1429.

  23. Global elucidation of broken symmetry solutions to the independent particle model through a Lie algebraic approach. Thompson, L. M. J. Chem. Phys. 2018, 149 (19), 194106.

  24. Non-covalent substrate directed enantioselective Heck desymmetrization of cis-cyclohex-4-ene-1,2-diol: Synthesis of all cis chiral 5-Aryl-cyclohex-3-ene-1,2-diols and mechanistic investigation Angnes, R.A.; Thompson, L. M.; Mashuta, M. S.; Correia, C.R.; Hammond, G. B. Adv. Synth. Catal. 2018, 360 (19), 3760-3767.

  25. Explaining the MoVO4- photoelectron spectrum: Rationalization of geometric and electronic structure. Thompson, L. M.; Jarrold, C. C.; Hratchian, H. P. J. Chem. Phys. 2017, 146 (10), 104301.

  26. The role of substituents in retro Diels-Alder extrusion of CO2 from 2(H)-pyrone cycloadducts Abdullahi, M. H.; Thompson, L. M.; Bearpark, M. J.; Vinader, V.; Afarinkia, K. Tetrahedron 2016, 72 (40), 1–4.

  27. Natural ionization orbitals for interpreting electron detachment processes Thompson, L. M.; Harb, H.; Hratchian, H. P. J. Chem. Phys. 2016, 144 (20), 204117.

  28. Modeling the Photoelectron Spectra of MoNbO2(-) Accounting for Spin Contamination in Density Functional Theory. Thompson, L. M.; Hratchian, H. P. J. Phys. Chem. A 2015, 119 (32), 8744–8751.

  29. Second derivatives for approximate spin projection methods. Thompson, L. M.; Hratchian, H. P. J. Chem. Phys. 2015, 142 (5), 054106.

  30. Spin projection with double hybrid density functional theory Thompson, L. M.; Hratchian, H. P. J. Chem. Phys. 2014, 141 (3), 034108.

  31. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment Thompson, L. M.; Lasoroski, A.; Champion, P. M.; Sage, J. T.; Frisch, M. J.; van Thor, J. J.; Bearpark, M. J. J. Chem. Theory Comput. 2014, 10 (2), 751–766.

  32. Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition Structures Vreven, T.; Thompson, L. M.; Larkin, S. M.; Kirker, I.; Bearpark, M. J. J. Chem. Theory Comput. 2012, 8 (12), 4907–4914.

  33. Ultrafast vibrational dynamics of parallel excited state proton transfer reactions in the Green Fluorescent Protein Lincoln, C. N.; Bearpark, M. J.; van Thor, J. J.; Thompson, L. M.; Bourdakos, K. N.; Kellner, B.; Champion, P. M.; Sage, J. T. Vib. Spectrosc. 2012, 62, 1–6.