Publications


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, ASAP, DOI: 10.1021/jp507749c (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 issue: Theory of solar energy materials, accepted (2014).

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).

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).