Elena Jakubikova

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes

Hooper, R. X., Poulter, B. I., Schwarz, J., Barakat, M., Kunnus, K., Nelson, K. J., … Gaffney, K. J. (2026, January 1). Chemical Science, Vol. 1.

A Rhenium Bis- tetramethylphenanthroline Catalyst for CO₂ Reduction to Formate

Alameh, R. T., Arteta, S., Fernández, S., Barakat, M., Asempa, E., Atallah, H., … Castellano, F. N. (2025, June 18). Energy & Fuels, Vol. 39, pp. 12667–12675.

Cobalt(II) Phthalocyanine Substituents Tune the Electrocatalytic CO ₂ Conversion to Methanol

Barakat, M., Fosu, E. A., & Jakubikova, E. (2025, October 14). Inorganic Chemistry, Vol. 10.

Fullerene Promotes CO₂ Reduction to Methanol by a Cobalt(II) Phthalocyanine Electrocatalyst

Fosu, E. A., Deegbey, M., & Jakubikova, E. (2025, June 11). Inorganic Chemistry, Vol. 6.

Illuminating the mechanistic impacts of an Fe-quaterpyridine functionalized crystalline poly(triazine imide) semiconductor for photocatalytic CO ₂ reduction

McGuigan, S., Tereniak, S. J., Smith, A., Jana, S., Donley, C. L., Collins, L., … Maggard, P. A. (2025, January 1). Inorganic Chemistry Frontiers, Vol. 6.

Iron N-Heterocyclic Carbene Photoactive Complexes with Rigid Phenylethynyl Substituents as Ligand π-System Extensions

Persson, S., Koninti, R. K., Barakat, M., Mishra, A., Lindgren, F., Ericsson, T., … Wärnmark, K. (2025, June 9). Inorganic Chemistry, Vol. 6.

Kinetic trapping for the production of a long-lived ³ MLCT excited state in Fe( ii ) complexes

Magar, R. T., Fortunato, M. T., Curtin, G. M., Deegbey, M., Romero, M., Maez, S. G., … Rack, J. J. (2025, January 1). Chemical Communications.

Mechanistic Insights into Visible-Light-Induced ATRA Reactions Powered by the Symbiotic Relationship between Cu(II)/Cu(I) Phenanthroline Complexes

Arteta, S., Deegbey, M., Durand, N., Kibbe, R., Floß, J., Barth, A. T., … Castellano, F. N. (2025, August 26). ACS Catalysis, Vol. 8.

Modulating Excited State Lifetimes in Cu(I) Complexes: The Role of Surface Binding Motifs

London, H. C., Chen, J., Fosu, E. A., Firestone, Z., Lambert, E. C., Smith, J. M., … Hanson, K. (2025, June 18). ACS Applied Energy Materials, Vol. 6.

Photophysical Characterization and Excited State Dynamics of Decamethylruthenocenium

May, A. M., Deegbey, M., Fosu, E. A., Danilov, E. O., Castellano, F. N., Jakubikova, E., & Dempsey, J. L. (2025, February 4). The Journal of Physical Chemistry A, Vol. 2.

Shining light on the ferrous analogue: excited state dynamics of an Fe(ii) hexa-carbene scorpionate complex

Johnson, C. E., Deegbey, M., Ilic, A., Kaul, N., Prakash, O., Wärnmark, K., … Lomoth, R. (2025, January 1). Dalton Transactions, Vol. 2.

Symmetry and substituent electronics dictate electronic structure of low spin, mixed-ring rhenocene complexes

Asempa, E., Curtin, G. M., May, A. M., Dempsey, J. L., & Jakubikova, E. (2025, December 22). Dalton Transactions.

Tuning the ²LMCT Deactivation of Cyclometalated Iron Carbene Complexes with Electronic Substituent Effects

Mishra, A., Sharma, K., Johnson, C. E., Fosu, E. A., Schwarz, J., Prakash, O., … Wärnmark, K. (2025, July 25). Chemistry - A European Journal, Vol. 7.

Coordination of copper within a crystalline carbon nitride and its catalytic reduction of CO ₂

Pauly, M., White, E., Deegbey, M., Fosu, E. A., Keller, L., McGuigan, S., … Maggard, P. A. (2024, January 1). Dalton Transactions, Vol. 3.

Electronic Structure and Photophysics of Low Spin d⁵ Metallocenes

May, A. M., Deegbey, M., Edme, K., Lee, K. J., Perutz, R. N., Jakubikova, E., & Dempsey, J. L. (2024, January 16). Inorganic Chemistry, Vol. 63, pp. 1858–1866.

Enter Mn^IV–NHC: A Dark Photooxidant with a Long-Lived Charge-Transfer Excited State

Kaul, N., Asempa, E., Valdez-Moreira, J. A., Smith, J. M., Jakubikova, E., & Hammarström, L. (2024, August 6). Journal of the American Chemical Society, Vol. 8.

Increasing excited state lifetimes of Cu(i) coordination complexes via strategic surface binding

Chen, J., London, H. C., Pattadar, D., Worster, C., Salpage, S. R., Jakubikova, E., … Hanson, K. (2024, December 19). Inorganic Chemistry Frontiers, Vol. 12.

Adaptive basis sets for practical quantum computing

Kwon, H. Y., Curtin, G. M., Morrow, Z., Kelley, C. T., & Jakubikova, E. (2023, April 5). International Journal of Quantum Chemistry, Vol. 4.

Ferrous and ferric complexes with cyclometalating N-heterocyclic carbene ligands: a case of dual emission revisited

CHEMICAL SCIENCE, Vol. 8.

Ferrous and ferric complexes with cyclometalating N-heterocyclic carbene ligands: a case of dual emission revisited

Johnson, C. E., Schwarz, J., Deegbey, M., Prakash, O., Sharma, K., Huang, P., … Lomoth, R. (2023, January 1). Chemical Science, Vol. 14, pp. 10129–10139.

Isocyanide Ligands Promote Ligand-to-Metal Charge Transfer Excited States in a Rhenium(II) Complex

Rodriguez, T. M., Deegbey, M., Chen, C.-H., Jakubikova, E., & Dempsey, J. L. (2023, January 18). Inorganic Chemistry, Vol. 1.

Lewis Acids and Electron-Withdrawing Ligands Accelerate CO Coordination to Dinuclear Cu^I Compounds

Johnsen, W. D., Deegbey, M., Grills, D. C., Polyansky, D. E., Goldberg, K. I., Jakubikova, E., & Mallouk, T. E. (2023, May 25). Inorganic Chemistry, Vol. 62, pp. 9146–9157.

Observation of parallel intersystem crossing and charge transfer-state dynamics in [Fe(bpy) ₃ ] ²⁺ from ultrafast 2D electronic spectroscopy

Lee, A., Son, M., Deegbey, M., Woodhouse, M. D., Hart, S. M., Beissel, H. F., … Schlau-Cohen, G. S. (2023, January 1). Chemical Science, Vol. 14, pp. 13140–13150.

Probing the effect of nitro-substituents in the modulation of LUMO energies for directional electron transport through 4d⁶ruthenium(ii)-based metallosurfactants

Amunugama, S., Asempa, E., Jakubikova, E., & Verani, C. N. (2023, January 1). Dalton Transactions, Vol. 8.

A Spectroscopically Observed Iron Nitrosyl Intermediate in the Reduction of Nitrate by a Surface-Conjugated Electrocatalyst

Ghosh, M., Braley, S. E., Ezhov, R., Worster, H., Valdez-Moreira, J. A., Losovyj, Y., … Smith, J. M. (2022, September 26). Journal of the American Chemical Society, Vol. 9.

Buffer Assists Electrocatalytic Nitrite Reduction by a Cobalt Macrocycle Complex

Braley, S. E., Kwon, H.-Y., Xu, S., Dalton, E. Z., Jakubikova, E., & Smith, J. M. (2022, August 10). Inorganic Chemistry, Vol. 8.

Electron transport through a (terpyridine)ruthenium metallo-surfactant containing a redox-active aminocatechol derivative

Amunugama, S., Asempa, E., Tripathi, R. C., Wanniarachchi, D., Baydoun, H., Hoffmann, P., … Verani, C. N. (2022, January 1). Dalton Transactions, Vol. 5.

Extended π-Conjugated Ligands Tune Excited-State Energies of Iron(II) Polypyridine Dyes

Curtin, G. M., & Jakubikova, E. (2022, November 11). Inorganic Chemistry, Vol. 11.

Manipulating Excited State Properties of Iridium Phenylpyridine Complexes with “Push–Pull” Substituents

Turner, E. E., Breen, D. J., Kosgei, G., Crandall, L. A., Curtin, G. M., Jakubikova, E., … Rack, J. J. (2022, November 14). Inorganic Chemistry, Vol. 11.

Are all charge-transfer parameters created equally? A study of functional dependence and excited-state charge-transfer quantification across two dye families

Marshburn, R. D., Ashley, D. C., Curtin, G. M., Sultana, N., Liu, C., Vinueza, N. R., … Jakubikova, E. (2021, January 1). Physical Chemistry Chemical Physics, Vol. 8.

Correction: Electrode-adsorption activates trans-[Cr(cyclam)Cl₂]⁺ for electrocatalytic nitrate reduction

Braley, S. E., Ashley, D. C., Kulesa, K. M., Jakubikova, E., & Smith, J. M. (2021, January 1). Chemical Communications, Vol. 5.

Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation

Morrow, Z., Kwon, H.-Y., Kelley, C. T., & Jakubikova, E. (2021, August 5). Journal of Chemical Theory and Computation, Vol. 9, pp. 5673–5683.

Electrocatalytic nitrate reduction with Co-based catalysts: comparison of DIM, TIM and cyclam ligands

Kwon, H.-Y., Braley, S. E., Madriaga, J. P., Smith, J. M., & Jakubikova, E. (2021, January 1). Dalton Transactions, Vol. 8.

Evidence for a lowest energy 3MLCT excited state in [Fe(tpy)(CN)3]−

Chemical Communications.

Halogenation affects driving forces, reorganization energies and “rocking” motions in strained [Fe(tpy)₂]²⁺ complexes

Kwon, H.-Y., Ashley, D. C., & Jakubikova, E. (2021, January 1). Dalton Transactions, Vol. 9.

Interpolation Methods for Molecular Potential Energy Surface Construction

Kwon, H.-Y., Morrow, Z., Kelley, C. T., & Jakubikova, E. (2021, November 3). The Journal of Physical Chemistry A, Vol. 11, pp. 9725–9735.

Reduced-dimensional surface hopping with offline–online computations

Morrow, Z., Kwon, H.-Y., Kelley, C. T., & Jakubikova, E. (2021, January 1). Physical Chemistry Chemical Physics, Vol. 8.

Role of a 3D Structure in Energy Transfer in Mixed-Ligand Metal–Organic Frameworks

Shaikh, S. M., Ilic, S., Gibbons, B. J., Yang, X., Jakubikova, E., & Morris, A. J. (2021, October 15). The Journal of Physical Chemistry C, Vol. 10.

The ligand-to-metal charge transfer excited state of [Re(dmpe)3]2+

Rodriguez, T. M., Deegbey, M., Jakubikova, E., & Dempsey, J. L. (2021, July 14). Photosynthesis Research, Vol. 7.

Influence of Electrolyte Composition on Ultrafast Interfacial Electron Transfer in Fe-Sensitized TiO₂-Based Solar Cells

Tichnell, C. R., Miller, J. N., Liu, C., Mukherjee, S., Jakubikova, E., & McCusker, J. K. (2020, January 10). The Journal of Physical Chemistry C, Vol. 124, pp. 1794–1811.

SCC-DFTB Parameters for Fe–C Interactions

Liu, C., Batista, E. R., Aguirre, N. F., Yang, P., Cawkwell, M. J., & Jakubikova, E. (2020, November 9). The Journal of Physical Chemistry A, Vol. 124, pp. 9674–9682.

The Influence of Nucleophilic and Redox Pincer Character as well as Alkali Metals on the Capture of Oxygen Substrates: The Case of Chromium(II)

Labrum, N. S., Curtin, G. M., Jakubikova, E., & Caulton, K. G. (2020, March 19). Chemistry - A European Journal, Vol. 26, pp. 9547–9555.

Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation

The Journal of Physical Chemistry B, 123(45), 9677–9684.

Electrode-adsorption activates trans-[Cr(cyclam)Cl₂]⁺ for electrocatalytic nitrate reduction

Braley, S. E., Ashley, D. C., Jakubikova, E., & Smith, J. M. (2019, December 5). Chemical Communications, Vol. 56, pp. 603–606.

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

Xu, S., Kwon, H.-Y., Ashley, D. C., Chen, C.-H., Jakubikova, E., & Smith, J. M. (2019, June 28). Inorganic Chemistry, Vol. 58, pp. 9443–9451.

Large Excited-State Conformational Displacements Expedite Triplet Formation in a Small Conjugated Oligomer

Datko, B. D., Livshits, M., Zhang, Z., Qin, Y., Jakubikova, E., Rack, J. J., & Grey, J. K. (2019, February 27). The Journal of Physical Chemistry Letters, Vol. 10, pp. 1259–1263.

Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces

The Journal of Physical Chemistry A, 123(21), 4543–4554.

Predicting the electrochemical behavior of Fe(II) complexes from ligand orbital energies

Ashley, D. C., & Jakubikova, E. (2019, February 22). Journal of Photochemistry and Photobiology A Chemistry, Vol. 376, pp. 7–11.

Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)₂]²⁺

Britz, A., Gawelda, W., Assefa, T. A., Jamula, L. L., Yarranton, J. T., Galler, A., … McCusker, J. K. (2019, June 26). Inorganic Chemistry, Vol. 58, pp. 9341–9350.

A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex

Xu, S., Ashley, D. C., Kwon, H.-Y., Ware, G. R., Chen, C.-H., Losovyj, Y., … Smith, J. M. (2018, January 1). Chemical Science, Vol. 9, pp. 4950–4958.

Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy)₂]²⁺–TiO₂ and [Fe(cCNC)₂]²⁺–TiO₂ Assemblies: Importance of Conformational Sampling

Mukherjee, S., Liu, C., & Jakubikova, E. (2018, January 25). The Journal of Physical Chemistry A, Vol. 122, pp. 1821–1830.

Designing air-stable cyclometalated Fe(II) complexes: stabilization via electrostatic effects

Dalton Transactions, 48(2), 374–378.

Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal–Carbon Bonds in Cyclopentadienyl Iridium Complexes

Inorganic Chemistry, 57(24), 15445–15461.

Ray-Dutt and Bailar Twists in Fe(II)-Tris(2,2′-bipyridine): Spin States, Sterics, and Fe–N Bond Strengths

Ashley, D. C., & Jakubikova, E. (2018, April 23). Inorganic Chemistry, Vol. 57, pp. 5585–5596.

Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual π-Donor and π-Acceptor Character of Bipyridine

Ashley, D. C., & Jakubikova, E. (2018, August 8). Inorganic Chemistry, Vol. 57, pp. 9907–9917.

HOMO inversion as a strategy for improving the light-absorption properties of Fe(ii) chromophores

Mukherjee, S., Torres, D. E., & Jakubikova, E. (2017, January 1). Chemical Science, Vol. 8, pp. 8115–8126.

Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry

Ashley, D. C., & Jakubikova, E. (2017, February 11). Coordination Chemistry Reviews, Vol. 337, pp. 97–111.

Two-step model for ultrafast interfacial electron transfer: limitations of Fermi’s golden rule revealed by quantum dynamics simulations

Liu, C., & Jakubikova, E. (2017, January 1). Chemical Science, Vol. 8, pp. 5979–5991.

Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study

Shrestha, K., Virgil, K. A., & Jakubikova, E. (2016, July 8). The Journal of Physical Chemistry A, Vol. 120, pp. 5816–5825.

Nondirected C–H Activation of Arenes with Cp* Ir (III) Acetate Complexes: An Experimental and Computational Study

Organometallics, 35(15), 2435–2445.

Quantum Dynamics Simulations of Excited State Energy Transfer in a Zinc–Free-Base Porphyrin Dyad

High, J. S., Rego, L. G. C., & Jakubikova, E. (2016, September 23). The Journal of Physical Chemistry A, Vol. 120, pp. 8075–8084.

Electron Injection from Copper Diimine Sensitizers into TiO₂: Structural Effects and Their Implications for Solar Energy Conversion Devices

Mara, M. W., Bowman, D. N., Buyukcakir, O., Shelby, M. L., Haldrup, K., Huang, J., … Chen, L. X. (2015, July 8). Journal of the American Chemical Society, Vol. 137, pp. 9670–9684.

Electronic Structure and Absorption Properties of Strongly Coupled Porphyrin–Perylene Arrays

High, J. S., Virgil, K. A., & Jakubikova, E. (2015, August 31). The Journal of Physical Chemistry A, Vol. 119, pp. 9879–9888.

Fe(II)-Polypyridines as Chromophores in Dye-Sensitized Solar Cells: A Computational Perspective

Jakubikova, E., & Bowman, D. N. (2015, April 28). Accounts of Chemical Research, Vol. 48, pp. 1441–1449.

Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method

Shrestha, K., & Jakubikova, E. (2015, July 28). The Journal of Physical Chemistry A, Vol. 119, pp. 8934–8943.

Insights into the Spin-State Transitions in [Fe(tpy)2]2+: Importance of the Terpyridine Rocking Motion

Inorganic Chemistry, 54(23), 11259–11268.

Investigating Interfacial Electron Transfer in Highly Efficient Porphyrin-Sensitized Solar Cells

In ACS Symposium Series: Vol. 1196. Photoinduced Processes at Surfaces and in Nanomaterials (pp. 168–188).

Investigating interfacial electron transfer in highly efficient porphyrin-sensitized solar cells

Photoinduced Processes at Surfaces and in Nanomaterials, 1196, 169–188.

Linker dependence of interfacial electron transfer rates in Fe(II)-polypyridine sensitized solar cells

Journal of Physics: Condensed Matter, 27(13), 134205.

Tuning the Electronic Structure of Fe(II) Polypyridines via Donor Atom and Ligand Scaffold Modifications: A Computational Study

Bowman, D. N., Bondarev, A., Mukherjee, S., & Jakubikova, E. (2015, August 21). Inorganic Chemistry, Vol. 54, pp. 8786–8793.

Cyclometalated Fe(II) Complexes as Sensitizers in Dye-Sensitized Solar Cells

Mukherjee, S., Bowman, D. N., & Jakubikova, E. (2014, December 22). Inorganic Chemistry, Vol. 54, pp. 560–569.

Electronic Structure of Covalently Linked Zinc Bacteriochlorin Molecular Arrays: Insights into Molecular Design for NIR Light Harvesting

Shrestha, K., González-Delgado, J. M., Blew, J. H., & Jakubikova, E. (2014, September 19). The Journal of Physical Chemistry A, Vol. 118, pp. 9901–9913.

Reaction Path Following with Sparse Interpolation

Journal of Chemical Theory and Computation, 10(8), 2942–2949.

Comparison of the Reactivity of 2‐Li‐C₆H₄CH₂NMe₂ with MCl₄ (M=Th, U): Isolation of a Thorium Aryl Complex or a Uranium Benzyne Complex

Seaman, L. A., Pedrick, E. A., Tsuchiya, T., Wu, G., Jakubikova, E., & Hayton, T. W. (2013, August 13). Angewandte Chemie International Edition, Vol. 52, pp. 10589–10592.

Correction to Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO2 Assemblies

Inorganic Chemistry, 52(24), 14449–14449.

Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO₂ Assemblies

Bowman, D. N., Blew, J. H., Tsuchiya, T., & Jakubikova, E. (2013, July 9). Inorganic Chemistry, Vol. 52, pp. 8621–8628.

Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation Method

Tsuchiya, T., Shrestha, K., & Jakubikova, E. (2013, June 13). Journal of Chemical Theory and Computation, Vol. 9, pp. 3350–3363.

Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes

Bowman, D. N., & Jakubikova, E. (2012, May 23). Inorganic Chemistry, Vol. 51, pp. 6011–6019.

Role of Noncoplanar Conformation in Facilitating Ground State Hole Transfer in Oxidized Porphyrin Dyads

Tsuchiya, T., & Jakubikova, E. (2012, September 10). The Journal of Physical Chemistry A, Vol. 116, pp. 10107–10114.

Effects of Peripheral and Axial Substitutions on Electronic Transitions of Tin Naphthalocyanines

Jakubikova, E., Campbell, I. H., & Martin, R. L. (2011, August 1). The Journal of Physical Chemistry A, Vol. 115, pp. 9265–9272.

Systematic Study of Modifications to Ruthenium(II) Polypyridine Dyads for Electron Injection Enhancement

Inorganic Chemistry, 49(6), 2975–2982.

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

The Journal of Physical Chemistry A, 113(24), 6745–6750.

Electronic Structure and Spectroscopy of [Ru(tpy)2]2+, [Ru(tpy)(bpy)(H2O)]2+, and [Ru(tpy)(bpy)(Cl)]+

Inorganic Chemistry, 48(22), 10720–10725.

Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes

The Journal of Physical Chemistry A, 113(45), 12532–12540.

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. II. Experimental Study Employing Single-Photon Ionization

The Journal of Physical Chemistry A, 112(44), 11067–11077.

Density Functional Theory Study of Small Vanadium Oxide Clusters†

The Journal of Physical Chemistry A, 111(50), 12938–12943.

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. I. Density Functional Theory Study†

The Journal of Physical Chemistry A, 111(51), 13339–13346.

Exploration of Basis Set Issues for Calculation of Intermolecular Interactions

The Journal of Physical Chemistry A, 110(31), 9529–9541.

Erratum to: “Recurrence plot analysis of nonlinear vibrational dynamics in H3+ molecule” [Chaos, Solitons and Fractals 17 (5) (2003) 981–984]

Chaos, Solitons & Fractals, 21(2), 513–514.