Elena Jakubikova

Adaptive basis sets for practical quantum computing

Kwon, H.-Y., Curtin, G. M. 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

Johnson, C. E., Schwarz, J., Deegbey, M., Prakash, O., Sharma, K., Huang, P., … Lomoth, R. (2023, August 29). CHEMICAL SCIENCE, Vol. 8.

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

CHEMICAL SCIENCE, 14(37), 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

INORGANIC CHEMISTRY, 62(23), 9146–9157.

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

CHEMICAL SCIENCE, 14(45), 13140–13150.

Probing the effect of nitro-substituents in the modulation of LUMO energies for directional electron transport through 4d(6) ruthenium(ii)-based metallosurfactants

Amunugama, S., Asempa, E., Jakubikova, E., & Verani, C. N. (2023, August 10). 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, May 17). DALTON TRANSACTIONS, Vol. 5.

Extended pi-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, August 30). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 8.

Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17(9), 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, August 11). DALTON TRANSACTIONS, Vol. 8.

Electrode-adsorption activates trans-[Cr(cyclam)Cl-2](+) for electrocatalytic nitrate reduction (vol 56, pg 603, 2020)

Braley, S. E., Ashley, D. C., Kulesa, K. M., Jakubikova, E., & Smith, J. M. (2021, May 2). CHEMICAL COMMUNICATIONS, Vol. 57, pp. 4332–4332.

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

Chemical Communications, 57(38), 4658–4661.

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, September 10). DALTON TRANSACTIONS, Vol. 9.

Interpolation Methods for Molecular Potential Energy Surface Construction

JOURNAL OF PHYSICAL CHEMISTRY A, 125(45), 9725–9735.

Reduced-dimensional surface hopping with offline-online computations

Morrow, Z., Kwon, H.-Y., Kelley, C. T., & Jakubikova, E. (2021, August 19). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 8.

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

JOURNAL OF PHYSICAL CHEMISTRY C, 125(42), 22998–23010.

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.

Electrode-adsorption activates trans-[Cr(cyclam)Cl-2](+) for electrocatalytic nitrate reduction

CHEMICAL COMMUNICATIONS, 56(4), 603–606.

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

JOURNAL OF PHYSICAL CHEMISTRY C, 124(3), 1794–1811.

SCC-DFTB Parameters for Fe-C Interactions

JOURNAL OF PHYSICAL CHEMISTRY A, 124(46), 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)

CHEMISTRY-A EUROPEAN JOURNAL, 26(43), 9547–9555.

Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation

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

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

Dalton Transactions, 48(2), 374–378.

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

INORGANIC CHEMISTRY, 58(14), 9443–9451.

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

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10(6), 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

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 376, 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+)

INORGANIC CHEMISTRY, 58(14), 9341–9350.

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

CHEMICAL SCIENCE, 9(22), 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

JOURNAL OF PHYSICAL CHEMISTRY A, 122(7), 1821–1830.

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

INORGANIC CHEMISTRY, 57(9), 5585–5596.

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

INORGANIC CHEMISTRY, 57(16), 9907–9917.

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

CHEMICAL SCIENCE, 8(12), 8115–8126.

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

[Review of ]. COORDINATION CHEMISTRY REVIEWS, 337, 97–111.

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

CHEMICAL SCIENCE, 8(9), 5979–5991.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 120(29), 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

JOURNAL OF PHYSICAL CHEMISTRY A, 120(41), 8075–8084.

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

INORGANIC CHEMISTRY, 54(2), 560–569.

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137(30), 9670–9684.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 119(38), 9879–9888.

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

[Review of ]. ACCOUNTS OF CHEMICAL RESEARCH, 48(5), 1441–1449.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 119(33), 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

INORGANIC CHEMISTRY, 54(17), 8786–8793.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 118(42), 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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52(40), 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

INORGANIC CHEMISTRY, 52(15), 8621–8628.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(8), 3350–3363.

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

INORGANIC CHEMISTRY, 51(11), 6011–6019.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 116(41), 10107–10114.

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

JOURNAL OF PHYSICAL CHEMISTRY A, 115(33), 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.

Transition from Regular to Stochastic Vibrational Motion in H+3 Molecule: An ab initio Classical Trajectory Study

Zeitschrift Für Naturforschung A, 55(3-4), 478–480.