59. Amunugama S., Asempa E., Chandra Tripathi R., Wanniarachchi D., Baydoun H., Hoffmann P., Jakubikova E., Verani C. N., “Electron transport through a (terpyridine)ruthenium metallo-surfactant containing a redox-active aminocatechol derivative,” Dalton Trans., 51, 8425-8436 (2022).

58. Kwon H.-Y., Morrow Z., Kelley C. T., Jakubikova E., “Interpolation Methods for Molecular Potential Energy Surface Construction,” J. Phys. Chem. A, 125, 9725-9735 (2021).

57. Shaikh S. M., Ilic S., Gibbons B. J., Yang X., Jakubikova E., Morris A., “Role of a 3D Structure in Energy Transfer in Mixed-Ligand Metal-Organic Frameworks,” J. Phys. Chem. C, 125, 22998-23010 (2021).

56. Kwon H.-Y., Ashley D. C., Jakubikova E., “Halogenation Affects Driving Forces, Reorganization Energies and “Rocking” Motions in Strained [Fe(tpy)2]2+ Complexes,” Dalton Trans., 50, 14566-14575 (2021).

55. Marshburn R. D., Ashley D. C., Curtin G. M., Sultana N., Liu C., Vinueza N. R., Ison E. A., Jakubikova E., “Are All Charge-Transfer Parameters Created Equally? A Study of Functional Dependence and Excited-State Charge-Transfer Quantification across Two Dye Families,” Phys. Chem. Chem. Phys., 23, 20583-20597 (2021).

54. Morrow Z., Kwon H.-Y., Kelley C. T., Jakubikova E., “Reduced-dimensional surface hopping with offline-online computations,” Phys. Chem. Chem. Phys., 23, 19547-19557 (2021).

53. Kwon H.-Y., Braley S. E., Madriaga J. M., Smith J. M., Jakubikova E., “Electrocatalytic Nitrate Reduction with Co-based catalysts: Comparison of DIM, TIM, and Cyclam Ligands,” Dalton Trans., 50, 12324-12331 (2021)

52. Morrow Z., Kwon H.-Y., Kelley C. T., Jakubikova E., “Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation,” J. Chem. Theory Comput., 17, 5673-5683 (2021).

51. Rodriguez T. M., Deegbey M., Jakubikova E., Dempsey J. L., “The Ligand-to-metal Charge Transfer Excited State of [Re(dmpe)3]2+,” Photosynth. Res., 151, 155-161 (2022).

50. Vittardi S. B., Magar R. T., Schrage B. R., Ziegler C. J., Jakubikova E., Rack J. J., “Evidence for a lowest energy 3MLCT excited state in [Fe(tpy)(CN)3],” Chem. Comm., 57, 4658-4661 (2021).

49. Liu C., Batista E. R., Aguirre N. F., Yang P., Cawkwell M. J., Jakubikova E., “SCC-DFTB Parameters for Fe-C Interactions,” J. Phys. Chem. A, 124, 9674-9682 (2020).

48. Labrum N. S., Curtin G. M., Jakubikova E., Caulton K. G., “The Influence of Nucleophilic and Redox Pincer Character, and Alkali Metals, on Capture of Oxygen Substrates: The Case of Chromium(II),” Chem. Eur. J., 26, 9547-9555 (2020).

47. Tichnell C. R., Miller J. N., Liu C., Mukherjee S., Jakubikova E., McCusker J. K., “Influence of Electrolyte Composition on Ultrafast Interfacial Electron Transfer in Fe-Sensitized TiO2-Based Solar Cells,” J. Phys. Chem. C, 124, 1794-1811 (2020).

46. Braley S. E., Ashley D. C., Jakubikova E., Smith J. M., “Electrode-adsorption activates trans-[Cr(cyclam)Cl2]+ for electrocatalytic nitrate reduction,” Chem. Commun., 56, 603-606 (2020).

45. Morrow Z., Liu C., Kelley C. T., Jakubikova E., “Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Approximation,” J. Phys. Chem. B., 123, 9677-9684 (2019).

44. Britz A., Gawelda W., Assefa T. A., Jamula L. L., Yarranton J. T., Galler A., Khakhulin D., Diez M., Harder M., Doumy G., March A. M., Bajnoczi E., Nemeth Z., Papai M., Rozsalyi E., Szemes D. S., Cho H., Mukherjee S., Liu C., Kim T. K., Schoenlein R. W., Southworth S. H., Young L., Jakubikova E., Huse N., Vanko G., Bressler C., McCusker J. K., “Using Ultrafast X-ray Spectroscopy to Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)2]2+,” Inorg. Chem., 58, 9341-9350 (2019).

43. Xu S., Kwon H.-Y., Ashley D. C., Chen C. H., Jakubikova E., Smith J. M., “Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions,” Inorg. Chem., 58, 9443-9451 (2019).

42. Liu C., Kelley C. T., Jakubikova, E., “Molecular Dynamics Simulations on Reduced-Dimensional Potential Energy Surfaces,” J. Phys. Chem. A., 123, 4543-4554 (2019).

41. Datko B., Livshits M. Y., Zhang Z., Qin Y., Jakubikova E., Rack J. J., Grey J. K., “Large Excited State Conformational Displacements Expedite Triplet Formation in a Small Conjugated Oligomer,” J. Phys. Chem. Lett., 10, 1259-1263 (2019).

40. Ashley D. C., Jakubikova E., “Predicting the electrochemical behavior of Fe(II) complexes from ligand orbital energies,” J. Photochem. Photobiol. A,  376, 7-11 (2019).

39. Ashley D. C., Mukherjee S., Jakubikova E., “A simple strategy for design of air-stable cyclometalated Fe(II) complexes: Stabilization via electrostatic effects,” Dalton Trans., 48, 374-378 (2019).

38. Deaton J. C., Taliaferro C. M., Pitman C. L., Czerwieniec R., Jakubikova E., Miller A. J. M., Castellano F. N., “Excited-State Switching between Ligand-Centered and Charge Transfer Modulated Metal-Carbon Bonds in Cyclopentadienyl Iridium Complexes,” Inorg. Chem., 57, 15445-15462 (2018).

37. Ashley D. C., Jakubikova E., “Tuning the redox potentials and ligand field strength of Fe(II) polypyridines: The dual π-donor and π-acceptor character of bipyridine,” Inorg. Chem., 57, 9907-9917 (2018).

36. Ashley D. C., Jakubikova E., “Ray-Dutt and Bailar Twists in Fe(II)-tris(2,2′-bipyridine): Spin States, Sterics, and Fe−N Bond Strengths,” Inorg. Chem., 57, 5585-5596 (2018).

35. Xu S., Ashley D. C., Kwon H.-Y., Ware G.R., Chen C.-H., Losovyj Y., Gao X., Jakubikova E., Smith J.M., “A Flexible, Redox-Active Macrocycle Enables the Electrocatalytic Reduction of Nitrate to Ammonia by a Cobalt Complex,” Chem. Sci. 9, 4950-4958 (2018).

34. Mukherjee S., Liu C., Jakubikova E., “Comparison of Interfacial Electron Transfer Efficiency in
[Fe(ctpy)2]2+-TiO2 and [Fe(cCNC)2]2+-TiO2 Assemblies: Importance of Conformational Sampling,” J. Phys. Chem. A, 122, 1821-1830 (2018).

33. Mukherjee S., Torres D. E., Jakubikova E., “HOMO Inversion as a Strategy for Improving the Light-absorption Properties of Fe(II) Chromophores,” Chem. Sci., 8, 8115-8126 (2017).

32. Liu C., Jakubikova E., “Two-Step Model for Ultrafast Interfacial Electron Transfer: Limitations of Fermi’s Golden Rule Revealed by Quantum Dynamics Simulations,” Chem. Sci., 8, 5979-5991 (2017).

31. Ashley D. C., Jakubikova E., “Ironing out the Photochemical and Spin-Crossover Behavior of Fe(II) Coordination Compounds with Computational Chemistry,” Coord. Chem. Rev., 337, 97-111 (2017).

30. High J. S., Rego L. G. C., Jakubikova E., “Quantum Dynamics Simulations of Excited State Energy Transfer in a Zinc – Free-Base Porphyrin Dyad,” J. Phys. Chem. A, 120, 8075-8084 (2016).

29. Shrestha K., Virgil K. A., Jakubikova E., “Electronic Absorption Spectra of Tetrapyrrole-based Pigments via TD-DFT: A Reduced Orbital Space Study,” J. Phys. Chem. A, 120, 5816-5825 (2016).

28. Frasco D., Mukherjee S., Sommer R., Perry C., Lambic N., Abboud K., Jakubikova E., Ison E., “Non-Directed C-H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study,” Organometallics, 35, 2435-2445 (2016).

27. Nance J., Bowman D. N., Mukherjee S., Kelley C. T., Jakubikova E., “Insights into the Spin-State Transitions in [Fe(tpy)2]2+: Importance of the Terpyridine Rocking Motion,” Inorg. Chem., 54, 11259-11268 (2015).

26. High J. S., Virgil K. A., Jakubikova E., “Electronic structure and absorption properties of strongly coupled porphyrin-perylene arrays,” J. Phys. Chem. A, 119, 9879-9888 (2015).

25. Bowman D. N., Bondarev A., Mukherjee S., Jakubikova E., “Tuning the electronic structure of Fe(II) polypyridines via donor atom and ligand scaffold modifications: A computational study,” Inorg. Chem., 54, 8786-8793 (2015).

24. Shrestha K., Jakubikova E., “The ground state electronic structure of RC-LH1 and LH2 pigment assemblies of purple bacteria via the EBF-MO method,” J. Phys. Chem. A., 119, 8934-8943 (2015).

23. Mara M. W., Bowman D. N., Buyukcakir O., Shelby M. L., Haldrup K., Huang J., Harpham M. R., Stickrath A. B., Zhang X., Stoddart J. F., Coskun A., Jakubikova E., Chen L. X., “Electron injection from copper diimine sensitizers into TiO2: Structural effects and their implications for solar energy conversion devices,” J. Am. Chem. Soc., 137, 9670-9684 (2015).

22. Jakubikova E., Bowman D. N., “Fe(II)-polypyridines as chromophores in DSSCs: A computational perspective,” Acc. Chem. Res., 48, 1441-1449 (2015).

21. Bowman D. N., Chan J., Jakubikova E., “Investigating interfacial electron transfer in highly efficient porphyrin-sensitized solar cells” in Surface Chemistry for Photocatalysis, Kilin D., Ed., ACS Symposium Series, pp. 168-188 (2015).

20. Mukherjee S., Bowman D. N., Jakubikova E., “Cyclometalated Fe(II) complexes as sensitizers in dye-sensitized solar cells,” Inorg. Chem., 54, 560-569 (2015).

19. Shrestha K., Gonzales-Delgado J. M., Blew J. H., Jakubikova E., “Electronic structure of covalently linked zinc bacteriochlorin arrays: Insights into molecular design for NIR light harvesting,” J. Phys. Chem. A, 118, 9901-9913 (2014).

18. Bowman D. N., Mukherjee S., Barnes L. J., Jakubikova E., “Linker dependence of interfacial electron transfer rates in Fe(II)-polypyridine sensitized solar cells,” J. Phys.: Condens. Matter, Special section: Theory of solar energy materials, 27, 134205 (2015).

17. Nance J., Jakubikova E., Kelley C. T., “Reaction path following with sparse interpolation,” J. Chem. Theory Comput., 10, 2942–2949 (2014).

16. Seaman L. A., Pedrick E. A., Tsuchiya T., Wu G., Jakubikova E., Hayton T. W., “Comparison of the reactivity of 2-Li-C6H4CH2NMe2 with MCl4 (M=Th, U): Isolation of a thorium aryl complex or a uranium benzyne complex,” Angew. Chem. Int. Ed. 52, 1-5 (2013).

15. Bowman D., Blew J. H., Tsuchiya T., Jakubikova, E., “Elucidating band-selective sensitization in iron(II) polypyridine-TiO2 assemblies,” Inorg. Chem. 52, 8621-8628 (2013). [as corrected in Inorg. Chem. 52, 14449-14449 (2013).]

14. Tsuchiya T., Shrestha K., Jakubikova, E., “Orbital analysis and excited-state calculations in an energy-based fragmentation method,” J. Chem. Theory Comput. 9, 3350-3362 (2013).

13. Tsuchiya T., Jakubikova E., “The role of non-coplanar conformation in facilitating ground state hole transfer in oxidized porphyrin dyads,” J. Phys. Chem. A 116, 10107-10114 (2012).

12. Bowman, D. N., Jakubikova, E., “Low-spin vs. high-spin ground state in pseudo-octahedral iron complexes,” Inorg. Chem. 51, 6011 (2012).

Before North Carolina State:

11. Jakubikova E., Martin R. L., Campbell I. H., “Effects of peripheral and axial substitutions on electronic transitions of tin naphthalocyanines,” J. Phys. Chem. A 115, 9265 (2011).

10. Jakubikova E., Martin R. L., Batista E. R., “Systematic study of modifications to Ru(II)-polypyridine dyads for electron injection enhancement,” Inorg. Chem. 49, 2975 (2010).

9. Jakubikova E., Chen W., Dattelbaum D. S., Rein F. N., Rocha R. C., Martin R. L., Batista E. R., “Electronic structure and spectroscopy of [Ru(tpy)2]2+, [Ru(tpy)(bpy)(H2O)]2+, and [Ru(tpy)(bpy)(Cl)]+,” Inorg. Chem. 48, 10720 (2009).

8. Jakubikova E., Snoeberger R. C. III, Batista V. S., Martin R. L., Batista E. R., “Interfacial electron transfer dynamics of Ru(II)-polypyridine sensitized TiO2,” J. Phys. Chem. A 113, 12532 (2009).

7. Roy L. E., Jakubikova E., Guthrie M. G., Batista E. R., ”Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials using density functional methods?” J. Phys. Chem. A 113, 6745 (2009).

6. He S. G., Xie Y., Dong F., Heinbuch S., Jakubikova E., Rocca J. J., Bernstein E. R., “Reactions of sulfur dioxide with neutral vanadium oxide clusters in the gas phase. II. Experimental study employing single-photon ionization,” J. Phys. Chem. A 112, 11067 (2008).

5. Jakubikova E., Bernstein E. R., “Reactions of sulfur dioxide with neutral vanadium oxide clusters in the gas phase. I. Density functional theory study,” J. Phys. Chem. A 111, 13339 (2007).

4. Jakubikova E., Rappé A. K., Bernstein E. R., “Density functional theory study of small vanadium oxide clusters,” J. Phys. Chem. A 111, 12938 (2007).

3. Jakubikova E., Rappé A. K., Bernstein E. R., “Exploration of basis set issues for calculation of intermolecular interactions,” J. Phys. Chem. A 110, 9529 (2006).

2. Babinec P., Jakubikova E., Leszczynski J., “Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule,” Chaos, Solitons & Fractals 17, 981 (2003), [as corrected in Chaos Solitons & Fractals 21, 513 (2004)].

1. Babinec P., Jakubikova E., Leszczynski J, “Transition from regular to stochastic vibrational motion in H3+ molecule: An ab initio classical trajectory study,” Z. Naturforsch A 55, 478-480 (2000).