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. Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd3O3-: Study of Gd3O2- and Gd3O3- using Photoelectron Spectroscopy and Density Functional Theory Calculations Huizenga, C. D.; Vaish, S.; Dwyer, C.; Abou Taka, A.; Bovill, A.; Thompson, L. M.; Hratchian, H. P.; Jarrold, C.C. J. Phys. Chem. A 2025, in press.

  2. Influence of Proton Transfer on the Excited-State Reactivity and Photoisomerization of 2-Hydroxychalcone Simpson, P.; Moraes, M. d-F.; Mackintosh, M. J.; Thompson, L. M.; Kozlowski, P. M. Mol. Phys. 2025, in press.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  21. 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.

  22. 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.

  23. 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

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

  25. 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.

  26. 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.

  27. 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.

  28. 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.

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

  30. 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.

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

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

  33. 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.

  34. 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.

  35. 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.