Elena Jakubikova

Works (44)

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

Source: Web Of Science
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

Source: Web Of Science
Added: February 10, 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

Source: Web Of Science
Added: July 27, 2020

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

Source: NC State University Libraries
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

Source: Web Of Science
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

Source: Web Of Science
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

Source: Web Of Science
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

Source: Web Of Science
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 ...

Source: Web Of Science
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, E. Jakubikova, J. Smith

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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, E. Jakubikova, A. Miller, F. Castellano

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

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

2017 review

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

[Review of ]. Coordination Chemistry Reviews, 337, 97–111.

By: D. Ashley & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 ...

Source: NC State University Libraries
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 & E. Jakubikova

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

2015 review

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

[Review of ]. Accounts of Chemical Research, 48(5), 1441–1449.

By: E. Jakubikova & D. Bowman

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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

Source: NC State University Libraries
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

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

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

By: D. Bowman, A. Bondarev, S. Mukherjee & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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, E. Jakubikova & C. Kelley

Source: NC State University Libraries
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, E. Jakubikova & T. Hayton

Source: NC State University Libraries
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

Source: Crossref
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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 & E. Jakubikova

Source: NC State University Libraries
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: E. Jakubikova, I. Campbell & R. Martin

Source: NC State University Libraries
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

Source: Crossref
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

Source: Crossref
Added: August 28, 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

Source: Crossref
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

Source: Crossref
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

Source: Crossref
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

Source: Crossref
Added: August 28, 2020