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Elena Jakubikova, Ph.D. - Publications

Affiliations: 
2007 Chemistry Colorado State University, Fort Collins, CO 
 2007-2010 Los Alamos National Laboratory, Los Alamos, NM, United States 
 2010- Chemistry North Carolina State University, Raleigh, NC 
Area:
Physical Chemistry
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60 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 May AM, Deegbey M, Edme K, Lee KJ, Perutz RN, Jakubikova E, Dempsey JL. Electronic Structure and Photophysics of Low Spin d Metallocenes. Inorganic Chemistry. PMID 38226604 DOI: 10.1021/acs.inorgchem.3c03451  0.334
2023 Lee A, Son M, Deegbey M, Woodhouse MD, Hart SM, Beissel HF, Cesana PT, Jakubikova E, McCusker JK, Schlau-Cohen GS. Observation of parallel intersystem crossing and charge transfer-state dynamics in [Fe(bpy)] from ultrafast 2D electronic spectroscopy. Chemical Science. 14: 13140-13150. PMID 38023502 DOI: 10.1039/d3sc02613b  0.337
2023 Rodriguez TM, Deegbey M, Chen CH, Jakubikova E, Dempsey JL. Isocyanide Ligands Promote Ligand-to-Metal Charge Transfer Excited States in a Rhenium(II) Complex. Inorganic Chemistry. PMID 36652699 DOI: 10.1021/acs.inorgchem.2c03193  0.366
2022 Turner EE, Breen DJ, Kosgei G, Crandall LA, Curtin GM, Jakubikova E, O'Donnell RM, Ziegler CJ, Rack JJ. Manipulating Excited State Properties of Iridium Phenylpyridine Complexes with "Push-Pull" Substituents. Inorganic Chemistry. PMID 36375136 DOI: 10.1021/acs.inorgchem.2c02269  0.321
2022 Curtin GM, Jakubikova E. Extended π-Conjugated Ligands Tune Excited-State Energies of Iron(II) Polypyridine Dyes. Inorganic Chemistry. 61: 18850-18860. PMID 36367743 DOI: 10.1021/acs.inorgchem.2c02362  0.364
2022 Braley SE, Kwon HY, Xu S, Dalton EZ, Jakubikova E, Smith JM. Buffer Assists Electrocatalytic Nitrite Reduction by a Cobalt Macrocycle Complex. Inorganic Chemistry. PMID 35948065 DOI: 10.1021/acs.inorgchem.2c00909  0.716
2021 Kwon HY, Morrow Z, Kelley CT, Jakubikova E. Interpolation Methods for Molecular Potential Energy Surface Construction. The Journal of Physical Chemistry. A. PMID 34730973 DOI: 10.1021/acs.jpca.1c06812  0.728
2021 Kwon HY, Ashley DC, Jakubikova E. Halogenation affects driving forces, reorganization energies and "rocking" motions in strained [Fe(tpy)] complexes. Dalton Transactions (Cambridge, England : 2003). PMID 34586133 DOI: 10.1039/d1dt02314d  0.754
2021 Morrow Z, Kwon HY, Kelley CT, Jakubikova E. Reduced-dimensional surface hopping with offline-online computations. Physical Chemistry Chemical Physics : Pccp. 23: 19547-19557. PMID 34524324 DOI: 10.1039/d1cp03446d  0.711
2021 Kwon HY, Braley SE, Madriaga JP, Smith JM, Jakubikova E. Electrocatalytic nitrate reduction with Co-based catalysts: comparison of DIM, TIM and cyclam ligands. Dalton Transactions (Cambridge, England : 2003). 50: 12324-12331. PMID 34519758 DOI: 10.1039/d1dt02175c  0.761
2021 Morrow Z, Kwon HY, Kelley CT, Jakubikova E. Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation. Journal of Chemical Theory and Computation. PMID 34351740 DOI: 10.1021/acs.jctc.1c00569  0.748
2021 Vittardi SB, Magar RT, Schrage BR, Ziegler CJ, Jakubikova E, Rack JJ. Evidence for a lowest energy MLCT excited state in [Fe(tpy)(CN)]. Chemical Communications (Cambridge, England). 57: 4658-4661. PMID 33977987 DOI: 10.1039/d1cc01090e  0.357
2020 Liu C, Batista ER, Aguirre NF, Yang P, Cawkwell MJ, Jakubikova E. SCC-DFTB Parameters for Fe-C Interactions. The Journal of Physical Chemistry. A. PMID 33164521 DOI: 10.1021/acs.jpca.0c08202  0.709
2020 Labrum NS, Curtin GM, Jakubikova E, Caulton KG. The Influence of Nucleophilic and Redox Pincer Character, and Alkali Metals, on Capture of Oxygen Substrates: The Case of Chromium(II). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32189384 DOI: 10.1002/Chem.202000457  0.344
2020 Tichnell CR, Miller JN, Liu C, Mukherjee S, Jakubikova E, McCusker JK. Influence of Electrolyte Composition on Ultrafast Interfacial Electron Transfer in Fe-Sensitized TiO2-Based Solar Cells The Journal of Physical Chemistry C. 124: 1794-1811. DOI: 10.1021/Acs.Jpcc.9B09404  0.395
2019 Morrow Z, Liu C, Kelley CT, Jakubikova E. Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation. The Journal of Physical Chemistry. B. PMID 31631663 DOI: 10.1021/Acs.Jpcb.9B08210  0.393
2019 Xu S, Kwon HY, Ashley DC, Chen CH, Jakubikova E, Smith JM. Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions. Inorganic Chemistry. PMID 31251052 DOI: 10.1021/Acs.Inorgchem.9B01274  0.775
2019 Britz A, Gawelda W, Assefa TA, Jamula LL, Yarranton JT, Galler A, Khakhulin D, Diez M, Harder M, Doumy G, March AM, Bajnóczi É, Németh Z, Pápai M, Rozsályi E, ... ... Jakubikova E, et al. Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)]. Inorganic Chemistry. PMID 31241335 DOI: 10.1021/Acs.Inorgchem.9B01063  0.43
2019 Liu C, Kelley CT, Jakubikova E. Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces. The Journal of Physical Chemistry. A. PMID 31038956 DOI: 10.1021/Acs.Jpca.9B02298  0.353
2019 Datko B, Livshits MY, Zhang Z, Qin Y, Jakubikova E, Rack JJ, Grey JK. Large Excited State Conformational Displacements Expedite Triplet Formation in a Small Conjugated Oligomer. The Journal of Physical Chemistry Letters. PMID 30811200 DOI: 10.1021/Acs.Jpclett.9B00495  0.382
2019 Ashley DC, Jakubikova E. Predicting the electrochemical behavior of Fe(II) complexes from ligand orbital energies Journal of Photochemistry and Photobiology a: Chemistry. 376: 7-11. DOI: 10.1016/J.Jphotochem.2019.01.026  0.408
2018 Deaton JC, Taliaferro CM, Pitman CL, Czerwieniec R, Jakubikova E, Miller AJM, Castellano FN. Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal-Carbon Bonds in Cyclopentadienyl Iridium Complexes. Inorganic Chemistry. PMID 30516977 DOI: 10.1021/Acs.Inorgchem.8B02753  0.44
2018 Ashley DC, Mukherjee S, Jakubikova E. Designing air-stable cyclometalated Fe(ii) complexes: stabilization via electrostatic effects. Dalton Transactions (Cambridge, England : 2003). PMID 30467572 DOI: 10.1039/C8Dt04402C  0.479
2018 Ashley DC, Jakubikova E. Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual π-Donor and π-Acceptor Character of Bipyridine. Inorganic Chemistry. PMID 30088765 DOI: 10.1021/Acs.Inorgchem.8B01002  0.459
2018 Xu S, Ashley DC, Kwon HY, Ware GR, Chen CH, Losovyj Y, Gao X, Jakubikova E, Smith JM. A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex. Chemical Science. 9: 4950-4958. PMID 29938022 DOI: 10.1039/C8Sc00721G  0.771
2018 Ashley DC, Jakubikova E. Ray-Dutt and Bailar Twists in Fe(II)-Tris(2,2'-bipyridine): Spin States, Sterics, and Fe-N Bond Strengths. Inorganic Chemistry. PMID 29683318 DOI: 10.1021/Acs.Inorgchem.8B00560  0.452
2018 Mukherjee S, Liu C, Jakubikova E. Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy)2]2+-TiO2 and [Fe(cCNC)2]2+-TiO2 Assemblies: Importance of Conformational Sampling. The Journal of Physical Chemistry. A. PMID 29369631 DOI: 10.1021/Acs.Jpca.7B10932  0.484
2017 Mukherjee S, Torres DE, Jakubikova E. HOMO inversion as a strategy for improving the light-absorption properties of Fe(ii) chromophores. Chemical Science. 8: 8115-8126. PMID 29568460 DOI: 10.1039/C7Sc02926H  0.489
2017 Liu C, Jakubikova E. Two-step model for ultrafast interfacial electron transfer: limitations of Fermi's golden rule revealed by quantum dynamics simulations. Chemical Science. 8: 5979-5991. PMID 28989628 DOI: 10.1039/C7Sc01169E  0.469
2017 Ashley DC, Jakubikova E. Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry Coordination Chemistry Reviews. 337: 97-111. DOI: 10.1016/J.Ccr.2017.02.005  0.477
2016 High JS, Rego LG, Jakubikova E. Quantum Dynamics Simulations of Excited State Energy Transfer in a Zinc - Free-Base Porphyrin Dyad. The Journal of Physical Chemistry. A. PMID 27661258 DOI: 10.1021/Acs.Jpca.6B05739  0.444
2016 Shrestha K, Virgil KA, Jakubikova E. Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study. The Journal of Physical Chemistry. A. PMID 27392135 DOI: 10.1021/Acs.Jpca.6B04797  0.782
2016 Frasco DA, Mukherjee S, Sommer RD, Perry CM, Lambic NS, Abboud KA, Jakubikova E, Ison EA. Nondirected C-H Activation of Arenes with Cp∗Ir(III) Acetate Complexes: An Experimental and Computational Study Organometallics. 35: 2435-2445. DOI: 10.1021/Acs.Organomet.6B00308  0.414
2015 Nance J, Bowman DN, Mukherjee S, Kelley CT, Jakubikova E. Insights into the Spin-State Transitions in [Fe(tpy)2](2+): Importance of the Terpyridine Rocking Motion. Inorganic Chemistry. PMID 26569373 DOI: 10.1021/Acs.Inorgchem.5B01747  0.788
2015 High JS, Virgil KA, Jakubikova E. Electronic Structure and Absorption Properties of Strongly Coupled Porphyrin-Perylene Arrays. The Journal of Physical Chemistry. A. 119: 9879-88. PMID 26322743 DOI: 10.1021/Acs.Jpca.5B05600  0.476
2015 Bowman DN, Bondarev A, Mukherjee S, Jakubikova E. Tuning the Electronic Structure of Fe(II) Polypyridines via Donor Atom and Ligand Scaffold Modifications: A Computational Study. Inorganic Chemistry. 54: 8786-93. PMID 26295275 DOI: 10.1021/Acs.Inorgchem.5B01409  0.771
2015 Shrestha K, Jakubikova E. Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method. The Journal of Physical Chemistry. A. 119: 8934-43. PMID 26215074 DOI: 10.1021/Acs.Jpca.5B05644  0.795
2015 Mara MW, Bowman DN, Buyukcakir O, Shelby ML, Haldrup K, Huang J, Harpham MR, Stickrath AB, Zhang X, Stoddart JF, Coskun A, Jakubikova E, Chen LX. Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices. Journal of the American Chemical Society. PMID 26154849 DOI: 10.1021/Jacs.5B04612  0.767
2015 Jakubikova E, Bowman DN. Fe(II)-Polypyridines as Chromophores in Dye-Sensitized Solar Cells: A Computational Perspective. Accounts of Chemical Research. 48: 1441-9. PMID 25919490 DOI: 10.1021/Ar500428T  0.794
2015 Bowman DN, Mukherjee S, Barnes LJ, Jakubikova E. Linker dependence of interfacial electron transfer rates in Fe(II)-polypyridine sensitized solar cells. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 134205. PMID 25767105 DOI: 10.1088/0953-8984/27/13/134205  0.766
2015 Mukherjee S, Bowman DN, Jakubikova E. Cyclometalated Fe(II) complexes as sensitizers in dye-sensitized solar cells. Inorganic Chemistry. 54: 560-9. PMID 25531506 DOI: 10.1021/Ic502438G  0.787
2015 Bowman DN, Chan J, Jakubikova E. Investigating Interfacial Electron Transfer in Highly Efficient Porphyrin-Sensitized Solar Cells Acs Symposium Series. 1196: 169-188. DOI: 10.1021/bk-2015-1196.ch008  0.759
2014 Nance J, Jakubikova E, Kelley CT. Reaction Path Following with Sparse Interpolation. Journal of Chemical Theory and Computation. 10: 2942-9. PMID 26588269 DOI: 10.1021/Ct5004669  0.367
2014 Shrestha K, González-Delgado JM, Blew JH, Jakubikova E. Electronic structure of covalently linked zinc bacteriochlorin molecular arrays: insights into molecular design for NIR light harvesting. The Journal of Physical Chemistry. A. 118: 9901-13. PMID 25237715 DOI: 10.1021/Jp507749C  0.784
2013 Tsuchiya T, Shrestha K, Jakubikova E. Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation Method. Journal of Chemical Theory and Computation. 9: 3350-63. PMID 26584092 DOI: 10.1021/Ct400025A  0.79
2013 Bowman DN, Blew JH, Tsuchiya T, Jakubikova E. Elucidating band-selective sensitization in iron(II) polypyridine-TiO2 assemblies. Inorganic Chemistry. 52: 8621-8. PMID 23837840 DOI: 10.1021/Ic4007839  0.774
2013 Bowman DN, Blew JH, Tsuchiya T, Jakubikova E. Correction to Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO2 Assemblies Inorganic Chemistry. 52: 14449-14449. DOI: 10.1021/Ic402856J  0.709
2012 Tsuchiya T, Jakubikova E. Role of noncoplanar conformation in facilitating ground state hole transfer in oxidized porphyrin dyads. The Journal of Physical Chemistry. A. 116: 10107-14. PMID 22963143 DOI: 10.1021/Jp307285Z  0.393
2012 Bowman DN, Jakubikova E. Low-spin versus high-spin ground state in pseudo-octahedral iron complexes. Inorganic Chemistry. 51: 6011-9. PMID 22621403 DOI: 10.1021/Ic202344W  0.772
2011 Jakubikova E, Campbell IH, Martin RL. Effects of peripheral and axial substitutions on electronic transitions of tin naphthalocyanines. The Journal of Physical Chemistry. A. 115: 9265-72. PMID 21800923 DOI: 10.1021/Jp205705E  0.643
2011 Jakubikova E. Fe(II)-polypyridine complexes as photosensitizers in molecular assemblies for solar energy conversion Acs National Meeting Book of Abstracts.  0.453
2010 Jakubikova E, Martin RL, Batista ER. Systematic study of modifications to ruthenium(II) polypyridine dyads for electron injection enhancement. Inorganic Chemistry. 49: 2975-82. PMID 20141117 DOI: 10.1021/Ic902504Y  0.796
2010 Jakubikova E, Martin RL. Computational study of naphthalocyanine chromophores for infrared solar cells Acs National Meeting Book of Abstracts.  0.537
2009 Jakubikova E, Chen W, Dattelbaum DM, Rein FN, Rocha RC, Martin RL, Batista ER. Electronic structure and spectroscopy of [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H(2)O)](2+), and [Ru(tpy)(bpy)(Cl)](+). Inorganic Chemistry. 48: 10720-5. PMID 19842666 DOI: 10.1021/Ic901477M  0.802
2009 Jakubikova E, Snoeberger RC, Batista VS, Martin RL, Batista ER. Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes. The Journal of Physical Chemistry. A. 113: 12532-40. PMID 19594155 DOI: 10.1021/Jp903966N  0.797
2009 Roy LE, Jakubikova E, Guthrie MG, Batista ER. 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: 6745-50. PMID 19459608 DOI: 10.1021/Jp811388W  0.723
2008 He SG, Xie Y, Dong F, Heinbuch S, Jakubikova E, Rocca JJ, Bernstein ER. 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: 11067-77. PMID 18844333 DOI: 10.1021/Jp805744G  0.499
2007 Jakubikova E, Bernstein ER. 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: 13339-46. PMID 18052353 DOI: 10.1021/Jp076439W  0.508
2007 Jakubikova E, Rappé AK, Bernstein ER. Density functional theory study of small vanadium oxide clusters. The Journal of Physical Chemistry. A. 111: 12938-43. PMID 18004823 DOI: 10.1021/Jp0745844  0.678
2006 Jakubikova E, Rappé AK, Bernstein ER. Exploration of basis set issues for calculation of intermolecular interactions. The Journal of Physical Chemistry. A. 110: 9529-41. PMID 16884185 DOI: 10.1021/Jp0680239  0.706
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