From North Carolina State:

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. (2017). DOI: 10.1016/j.ccr.2017.02.005

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).