Works (58)

2021 article

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.

By: H. Kwon, S. Braley, J. Madriaga, J. Smith & E. Jakubikova

Sources: Web Of Science, ORCID
Added: August 30, 2021

2021 article

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. 5.

By: S. Braley, D. Ashley, K. Kulesa, E. Jakubikova & J. Smith

Sources: Web Of Science, ORCID
Added: June 10, 2021

2021 journal article

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

Chemical Communications.

By: S. Vittardi, R. Magar, B. Schrage, C. Ziegler, E. Jakubikova & J. Rack

Sources: Crossref, ORCID, Web Of Science
Added: April 15, 2021

2021 article

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.

By: Z. Morrow, H. Kwon, C. Kelley & E. Jakubikova

Sources: Web Of Science, ORCID
Added: September 7, 2021

2021 article

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.

By: T. Rodriguez, M. Deegbey, E. Jakubikova & J. Dempsey

Sources: Web Of Science, ORCID
Added: July 26, 2021

2020 journal article

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

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

By: S. Braley, D. Ashley, E. Jakubikova & J. Smith

Sources: Web Of Science, ORCID
Added: January 27, 2020

2020 journal article

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.

By: C. Tichnell, J. Miller, C. Liu, S. Mukherjee, E. Jakubikova & J. McCusker

Sources: Web Of Science, ORCID
Added: February 10, 2020

2020 journal article

SCC-DFTB Parameters for Fe-C Interactions

JOURNAL OF PHYSICAL CHEMISTRY A, 124(46), 9674–9682.

By: C. Liu, E. Batista, N. Aguirre, P. Yang, M. Cawkwell & E. Jakubikova

Sources: Web Of Science, ORCID
Added: December 14, 2020

2020 article

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.

By: N. Labrum, G. Curtin, E. Jakubikova & K. Caulton

Sources: Web Of Science, ORCID
Added: July 27, 2020

2019 journal article

Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation

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

By: Z. Morrow, C. Liu, C. Kelley & E. Jakubikova

Sources: Crossref, ORCID
Added: April 18, 2021

2019 journal article

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

Dalton Transactions, 48(2), 374–378.

By: D. Ashley, S. Mukherjee & E. Jakubikova

Sources: NC State University Libraries, ORCID
Added: January 21, 2019

2019 journal article

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

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

By: S. Xu, H. Kwon, D. Ashley, C. Chen, E. Jakubikova & J. Smith

Sources: Web Of Science, ORCID
Added: August 19, 2019

2019 journal article

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

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10(6), 1259–1263.

By: B. Datko, M. Livshits, Z. Zhang, Y. Qin, E. Jakubikova, J. Rack, J. Grey

Sources: Web Of Science, ORCID
Added: April 22, 2019

2019 journal article

Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces

JOURNAL OF PHYSICAL CHEMISTRY A, 123(21), 4543–4554.

By: C. Liu, C. Kelley & E. Jakubikova

Sources: Web Of Science, ORCID
Added: June 24, 2019

2019 journal article

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

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 376, 7–11.

By: D. Ashley & E. Jakubikova

Sources: Web Of Science, ORCID
Added: May 6, 2019

2019 journal article

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.

By: A. Britz, W. Gawelda, T. Assefa, L. Jamula, J. Yarranton, A. Galler, D. Khakhulin, M. Diez ...

Sources: Web Of Science, ORCID
Added: August 19, 2019

2018 journal article

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

Chemical Science, 9(22), 4950–4958.

By: S. Xu, D. Ashley, H. Kwon, G. Ware, C. Chen, Y. Losovyj, X. Gao, Elena, J. Smith

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

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, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 122(7), 1821–1830.

By: S. Mukherjee, C. Liu & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

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

INORGANIC CHEMISTRY, 57(24), 15445–15461.

By: J. Deaton, C. Taliaferro, C. Pitman, R. Czerwieniec, Elena, A. Miller, F. Castellano

Sources: NC State University Libraries, ORCID
Added: January 7, 2019

2018 journal article

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.

By: D. Ashley & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

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.

By: D. Ashley & Elena

Sources: NC State University Libraries, ORCID
Added: October 19, 2018

2017 journal article

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

Chemical Science, 8(12), 8115–8126.

By: S. Mukherjee, D. Torres & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2017 article

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

Coordination Chemistry Reviews, Vol. 337, pp. 97–111.

By: D. Ashley & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2017 journal article

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.

By: C. Liu & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Electronic absorption spectra of tetrapyrrole-based pigments via TD-DFT: A reduced orbital space study

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 120(29), 5816–5825.

By: K. Shrestha, K. Virgil & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Nondirected C-H activation of arenes with Cp*Ir(III) acetate complexes: An experimental and computational study

Organometallics, 35(15), 2435–2445.

By: D. Frasco, S. Mukherjee, R. Sommer, C. Perry, N. Lambic, K. Abboud, E. Jakubikoya, E. Ison

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Quantum dynamics simulations of excited state energy transfer in a zinc-free-base porphyrin dyad

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 120(41), 8075–8084.

By: J. High, L. Rego & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Cyclometalated Fe(II) complexes as sensitizers in dye-sensitized solar cells

Inorganic Chemistry, 54(2), 560–569.

By: S. Mukherjee, D. Bowman & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

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.

By: M. Mara, D. Bowman, O. Buyukcakir, M. Shelby, K. Haldrup, J. Huang, M. Harpham, A. Stickrath ...

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Electronic structure and absorption properties of strongly coupled porphyrin-perylene arrays

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 119(38), 9879–9888.

By: J. High, K. Virgil & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 article

Fe(II)-polypyridines as chromophores in dye-sensitized solar cells: A computational perspective

Accounts of Chemical Research, Vol. 48, pp. 1441–1449.

By: Elena & D. Bowman

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Ground-state electronic structure of RC-LH1 and LH2 pigment assemblies of purple bacteria via the EBF-MO method

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 119(33), 8934–8943.

By: K. Shrestha & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Insights into the spin-state transitions in [Fe(tpy)(2)](2+): Importance of the terpyridine rocking motion

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

By: J. Nance, D. Bowman, S. Mukherjee, C. Kelley & E. Jakubikove

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

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

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

By: D. Bowman, J. Chan & E. Jakubikova

Source: NC State University Libraries
Added: August 6, 2018

2015 journal article

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

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

By: D. Bowman, S. Mukherjee, L. Barnes & E. Jakubikova

Sources: NC State University Libraries, Crossref
Added: August 6, 2018

2015 journal article

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

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

By: D. Bowman, S. Mukherjee, L. Barnes & Elena

Source: ORCID
Added: April 14, 2021

2015 journal article

Tuning the electronic structure of Fe(II) polypyridines via donor atom and ligand scaffold modifications: A computational study

Inorganic Chemistry, 54(17), 8786–8793.

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Electronic structure of covalently linked zinc bacteriochlorin molecular arrays: Insights into molecular design for NIR light harvesting

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 118(42), 9901–9913.

By: K. Shrestha, J. Gonzalez-Delgado, J. Blew & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Reaction path following with sparse interpolation

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

By: J. Nance, Elena & C. Kelley

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

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 in English], 52(40), 10589–10592.

By: L. Seaman, E. Pedrick, T. Tsuchiya, G. Wu, Elena & T. Hayton

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

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

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

By: D. Bowman, J. Blew, T. Tsuchiya & E. Jakubikova

Sources: Crossref, ORCID
Added: June 6, 2020

2013 journal article

Elucidating band-selective sensitization in iron(II) polypyridine-TiO2 Assemblies

Inorganic Chemistry, 52(15), 8621–8628.

By: D. Bowman, J. Blew, T. Tsuchiya & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Orbital analysis and excited-state calculations in an energy-based fragmentation method

Journal of Chemical Theory and Computation, 9(8), 3350–3363.

By: T. Tsuchiya, K. Shrestha & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Low-spin versus high-spin ground state in pseudo-octahedral iron complexes

Inorganic Chemistry, 51(11), 6011–6019.

By: D. Bowman & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Role of noncoplanar conformation in facilitating ground state hole transfer in oxidized porphyrin dyads

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 116(41), 10107–10114.

By: T. Tsuchiya & Elena

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Effects of peripheral and axial substitutions on electronic transitions of tin naphthalocyanines

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 115(33), 9265–9272.

By: Elena, I. Campbell & R. Martin

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

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

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

By: E. Jakubikova, R. Martin & E. Batista

Sources: Crossref, ORCID
Added: August 28, 2020

2009 journal article

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.

By: L. Roy, E. Jakubikova, M. Guthrie & E. Batista

Sources: Crossref, ORCID
Added: August 28, 2020

2009 journal article

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.

By: E. Jakubikova, W. Chen, D. Dattelbaum, F. Rein, R. Rocha, R. Martin, E. Batista

Sources: Crossref, ORCID
Added: November 13, 2020

2009 journal article

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

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

By: E. Jakubikova, R. Snoeberger, V. Batista, R. Martin & E. Batista

Sources: Crossref, ORCID
Added: November 13, 2020

2008 journal article

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.

By: S. He, Y. Xie, F. Dong, S. Heinbuch, E. Jakubikova, J. Rocca, E. Bernstein

Sources: Crossref, ORCID
Added: August 28, 2020

2007 journal article

Density Functional Theory Study of Small Vanadium Oxide Clusters†

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

By: E. Jakubikova, A. Rappé & E. Bernstein

Sources: Crossref, ORCID
Added: August 28, 2020

2007 journal article

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.

By: E. Jakubikova & E. Bernstein

Sources: Crossref, ORCID
Added: August 28, 2020

2006 journal article

Exploration of Basis Set Issues for Calculation of Intermolecular Interactions

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

By: E. Jakubikova, A. Rappé & E. Bernstein

Sources: Crossref, ORCID
Added: August 28, 2020

2004 journal article

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.

By: P. Babinec, E. Jakubı́ková & J. Leszczynski

Sources: Crossref, ORCID
Added: November 13, 2020

2000 journal article

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.

By: P. Babinec, E. Jakubíková & J. Leszczynski

Sources: Crossref, ORCID
Added: April 18, 2021

article

Source: NC State University Libraries
Added: April 18, 2021

article

Source: NC State University Libraries
Added: April 18, 2021