Works (76)

Updated: March 1st, 2024 17:23

2024 journal article

Electronic Structure and Photophysics of Low Spin d5 Metallocenes

INORGANIC CHEMISTRY, 63(4), 1858–1866.

By: A. May*, M. Deegbey n, K. Edme*, K. Lee*, R. Perutz*, E. Jakubikova n, J. Dempsey*

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: February 12, 2024

2023 article

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.

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

co-author countries: United States of America 🇺🇸
author keywords: adaptive basis set; potential energy surface; quantum computing
Sources: Web Of Science, ORCID
Added: April 6, 2023

2023 article

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.

By: C. Johnson, J. Schwarz, M. Deegbey, O. Prakash, K. Sharma, P. Huang, T. Ericsson, L. Haggstrom ...

Sources: Web Of Science, ORCID
Added: September 18, 2023

2023 journal article

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

CHEMICAL SCIENCE, 14(37), 10129–10139.

By: C. Johnson*, J. Schwarz n, M. Deegbey*, O. Prakash*, K. Sharma*, P. Huang*, T. Ericsson*, L. Haggstrom* ...

co-author countries: Denmark 🇩🇰 Sweden 🇸🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: October 16, 2023

2023 article

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.

By: T. Rodriguez*, M. Deegbey n, C. Chen*, E. Jakubikova n & J. Dempsey*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: February 20, 2023

2023 journal article

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

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

By: W. Johnsen*, M. Deegbey n, D. Grills*, D. Polyansky*, K. Goldberg*, E. Jakubikova n, T. Mallouk*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 26, 2023

2023 journal article

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.

By: A. Lee*, M. Son*, M. Deegbey n, M. Woodhouse*, S. Hart*, H. Beissel*, P. Cesana*, E. Jakubikova n, J. McCusker*, G. Schlau-Cohen*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 4, 2023

2023 article

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.

By: S. Amunugama n, E. Asempa n, E. Jakubikova* & C. Verani*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: September 5, 2023

2022 article

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.

By: M. Ghosh*, S. Braley*, R. Ezhov*, H. Worster n, J. Valdez-Moreira*, Y. Losovyj*, E. Jakubikova n, Y. Pushkar*, J. Smith*

co-author countries: United States of America 🇺🇸
MeSH headings : Ammonium Compounds; Chlorides; Ferric Compounds / chemistry; Graphite; Iron / chemistry; Models, Molecular; Nitrates; Nitrites; Nitrogen Oxides
Sources: Web Of Science, ORCID
Added: October 17, 2022

2022 article

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.

By: S. Braley*, H. Kwon n, S. Xu*, E. Dalton*, E. Jakubikova n & J. Smith*

co-author countries: United States of America 🇺🇸
MeSH headings : Ammonium Compounds; Cobalt; Nitrites; Oxidation-Reduction; Phosphates
Sources: Web Of Science, ORCID
Added: August 29, 2022

2022 article

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.

By: S. Amunugama*, E. Asempa n, R. Tripathi*, D. Wanniarachchi*, H. Baydoun*, P. Hoffmann*, E. Jakubikova n, C. Verani*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: May 31, 2022

2022 article

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.

By: G. Curtin n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 5, 2022

2022 article

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.

By: E. Turner*, D. Breen*, G. Kosgei*, L. Crandall*, G. Curtin n, E. Jakubikova n, . Ryan M. O'Donnell*, C. Ziegler*, J. Rack*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 5, 2022

2021 article

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.

By: R. Marshburn n, D. Ashley*, G. Curtin n, N. Sultana n, C. Liu n, N. Vinueza n, E. Ison n, E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: September 20, 2021

2021 journal article

Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17(9), 5673–5683.

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

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2021

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 n, S. Braley*, J. Madriaga*, J. Smith* & E. Jakubikova n

co-author countries: United States of America 🇺🇸
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. 57, pp. 4332–4332.

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

co-author countries: United States of America 🇺🇸
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, 57(38), 4658–4661.

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

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID, Web Of Science
Added: April 15, 2021

2021 article

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.

By: H. Kwon n, D. Ashley n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: October 4, 2021

2021 journal article

Interpolation Methods for Molecular Potential Energy Surface Construction

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

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

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: November 4, 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 n, H. Kwon n, C. Kelley n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 27, 2021

2021 journal article

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

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

By: S. Shaikh*, S. Ilic*, B. Gibbons*, X. Yang*, E. Jakubikova n & A. Morris*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: November 23, 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 n, E. Jakubikova n & J. Dempsey*

co-author countries: United States of America 🇺🇸
author keywords: Ligand-to-metal charge transfer; Photophysics; TD-DFT; Charge transfer; Rhenium
MeSH headings : Ligands; Organometallic Compounds / chemistry; Quantum Theory; Rhenium / chemistry; Spectrum Analysis
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 n, E. Jakubikova n & J. Smith*

co-author countries: United States of America 🇺🇸
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 n, S. Mukherjee n, E. Jakubikova n & J. McCusker*

co-author countries: United States of America 🇺🇸
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 n, E. Batista*, N. Aguirre*, P. Yang*, M. Cawkwell* & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 14, 2020

2020 journal 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, 26(43), 9547–9555.

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

co-author countries: United States of America 🇺🇸
author keywords: aggregates; chromium; oxo; pincer ligands; reduction
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 n, C. Liu n, C. Kelley n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: November 2, 2019

2019 journal article

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

Dalton Transactions, 48(2), 374–378.

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

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n, D. Ashley n, C. Chen*, E. Jakubikova n & J. Smith*

co-author countries: United States of America 🇺🇸
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 n, J. Rack*, J. Grey*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: April 22, 2019

2019 journal article

Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces

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

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

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
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*

author keywords: Dye-sensitized solar cells; Fe(II) polypyridines; Electrochemistry; DFT; MO theory
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* ...

co-author countries: Germany 🇩🇪 Denmark 🇩🇰 Hungary 🇭🇺 Korea (Republic of) 🇰🇷 Poland 🇵🇱 United States of America 🇺🇸
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 n, H. Kwon n, G. Ware*, C. Chen*, Y. Losovyj*, X. Gao*, E. Jakubikova n, J. Smith*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 122(7), 1821–1830.

By: S. Mukherjee n, C. Liu n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n, C. Taliaferro n, C. Pitman*, R. Czerwieniec*, E. Jakubikova n, A. Miller*, F. Castellano n

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
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 n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n, D. Torres & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
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 n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
author keywords: Iron chemistry; Spin crossover; Density functional theory; ab initio methodology; Spin-state energetics; Multiconfigurational methods; Light-induced excited state spin trapping (LIESST)
Sources: Web Of Science, 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 n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 120(29), 5816–5825.

By: K. Shrestha n, K. Virgil n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
MeSH headings : Quantum Theory; Tetrapyrroles / chemistry
Sources: Web Of Science, 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 n, S. Mukherjee n, R. Sommer n, C. Perry n, N. Lambic n, K. Abboud*, E. Jakubikoya, E. Ison n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 120(41), 8075–8084.

By: J. High n, L. Rego* & E. Jakubikova n

co-author countries: Brazil 🇧🇷 United States of America 🇺🇸
Sources: Web Of Science, 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 n, D. Bowman n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n, O. Buyukcakir*, M. Shelby*, K. Haldrup*, J. Huang, M. Harpham, A. Stickrath ...

co-author countries: Denmark 🇩🇰 Korea (Republic of) 🇰🇷 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2015 journal article

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

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

By: J. High n, K. Virgil n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
MeSH headings : Electrons; Energy Transfer; Light; Molecular Conformation; Molecular Structure; Perylene / chemistry; Photochemistry; Porphyrins / chemistry; Quantum Theory
Sources: Web Of Science, ORCID
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 n & D. Bowman n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 119(33), 8934–8943.

By: K. Shrestha n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
MeSH headings : Electrons; Light-Harvesting Protein Complexes / chemistry; Light-Harvesting Protein Complexes / metabolism; Models, Molecular; Photosynthesis; Protein Conformation; Quantum Theory; Rhodopseudomonas / chemistry
Sources: Web Of Science, 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 n, D. Bowman n, S. Mukherjee n, C. Kelley n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2015 chapter

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).

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

co-author countries: United States of America 🇺🇸
Source: NC State University Libraries
Added: September 15, 2022

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 n, S. Mukherjee n, L. Barnes n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
author keywords: dye-sensitized solar cell; Fe(II)-polypyridines; interfacial electron transfer; quantum dynamics; density functional theory
Sources: Crossref, ORCID, NC State University Libraries
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 n, A. Bondarev, S. Mukherjee n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 118(42), 9901–9913.

By: K. Shrestha n, J. Gonzalez-Delgado*, J. Blew n & E. Jakubikova n

co-author countries: Puerto Rico 🇵🇷 United States of America 🇺🇸
MeSH headings : Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Porphyrins / chemistry; Quantum Theory; Spectroscopy, Near-Infrared; Zinc / chemistry
Sources: Web Of Science, 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 n, E. Jakubikova n & C. Kelley n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
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, 52(40), 10589–10592.

By: L. Seaman*, E. Pedrick*, T. Tsuchiya n, G. Wu*, E. Jakubikova n & T. Hayton n

co-author countries: United States of America 🇺🇸
author keywords: aryl; benzyne; bonding analysis; thorium; uranium
Sources: Web Of Science, 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 n, J. Blew n, T. Tsuchiya n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n, K. Shrestha n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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 n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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, 116(41), 10107–10114.

By: T. Tsuchiya n & E. Jakubikova n

co-author countries: United States of America 🇺🇸
MeSH headings : Molecular Conformation; Oxidation-Reduction; Porphyrins / chemistry; Quantum Theory
Sources: Web Of Science, 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, 115(33), 9265–9272.

By: E. Jakubikova n, I. Campbell* & R. Martin*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, 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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
MeSH headings : Computer Simulation; Electrons; Models, Chemical; Organometallic Compounds / chemistry; Pyridines / chemistry; Quantum Theory; Ruthenium / chemistry; Surface Properties; Titanium / chemistry
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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
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*

co-author countries: United States of America 🇺🇸
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.

co-author countries: Slovakia 🇸🇰 United States of America 🇺🇸
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*

co-author countries: Slovakia 🇸🇰 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: April 18, 2021

article

Elena Jakubikova

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

article

Elena Jakubikova

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

Employment

Updated: March 31st, 2023 15:42

2010 - present

North Carolina State University Raleigh, NC, US
Chemistry

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