Works (77)
Updated: April 15th, 2024 04:48
2024 article
Coordination of copper within a crystalline carbon nitride and its catalytic reduction of CO<sub>2</sub>
Pauly, M., White, E., Deegbey, M., Fosu, E. A., Keller, L., Mcguigan, S., … Maggard, P. A. (2024, March 21). DALTON TRANSACTIONS, Vol. 3.
pubs.rsc.org (publisher PDF)
Sources: Web Of Science, ORCID
Added: April 8, 2024
2024 journal article
Electronic Structure and Photophysics of Low Spin d<SUP>5</SUP> Metallocenes
INORGANIC CHEMISTRY, 63(4), 1858–1866.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
author keywords: adaptive basis set; potential energy surface; quantum computing
TL;DR:
This work shows that the use of adaptive basis sets, in which exponents and contraction coefficients depend on molecular structure, provide an easy way to dramatically improve the accuracy of quantum chemical calculations without the need to increase the basis set size and thus the number of qubits utilized in quantum circuits.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
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)<sub>3</sub>]<SUP>2+</SUP> from ultrafast 2D electronic spectroscopy
CHEMICAL SCIENCE, 14(45), 13140–13150.
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.
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.
MeSH headings : Ammonium Compounds; Chlorides; Ferric Compounds / chemistry; Graphite; Iron / chemistry; Models, Molecular; Nitrates; Nitrites; Nitrogen Oxides
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
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.
MeSH headings : Ammonium Compounds; Cobalt; Nitrites; Oxidation-Reduction; Phosphates
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
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.
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7. Affordable and Clean Energy
(Web of Science)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
A combined experimental and computational study of the excited-state electronic structure of twenty organic dyes obtained from the Max Weaver Dye Library at NCSU found that hybrid functionals with modest amounts of included Hartree-Fock exchange are the most effective at matching the experimentally determined λmax.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
TL;DR:
This method is the only known interpolative method that appropriately conserves total energy in systems with both periodic and nonperiodic reaction coordinates and is applied to MD simulations of possible isomerization pathways of azomethane between cis and trans conformers.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
The calculated reaction barriers reveal how a combination of electron transfer in a redox non-innocent complex, substrate binding, and intramolecular hydrogen bonding dictates the activity of Co-based catalysts toward nitrate reduction.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
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.
TL;DR:
Correction for 'Electrode-adsorption activates trans-[Cr(cyclam)Cl2]+ for electrocatalytic nitrate reduction' by Sarah E. Braley et al., Chem.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
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.
TL;DR:
Transient absorption data of [FeII(tpy)(CN)3]- reveals spectroscopic signatures indicative of 3MLCT with a ∼10 ps kinetic component, supported by DFT and TD-DFT calculations, which show that excited state ordering is responsive to the number of cyanide ligands on the complex.
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7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
It was found that halogenation has a clear and predictable impact on ligand rocking and spin-state energetics, and quantified trends in reorganization energy and also driving force for various spin- state changes and used them to interpret the experimentally measured excited-state lifetimes.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
This article serves as a short overview of interpolative methods for the PES construction, including global polynomial interpolations, trigonometric interpolation, modified Shepard interpolation), interpolative moving least-squares, and the automated PESConstruction derived from these.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
This work describes a method for surface hopping that uses only important reaction coordinates, performs all expensive evaluations of the true PESs and couplings only once before simulating dynamics (offline), and then queries the stored values during the surface hopping simulation (online).
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
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
TL;DR:
TD-DFT calculations reveal the dominant LMCT transition is highly symmetric and delocalized involving all phopshine ligand donors in the charge transfer, providing an understanding for the absence of solvatochromism of [Re(dmpe)3]2+.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
Cyclic voltammetry reveals that aqueous trans-[Cr(cyclam)Cl2]+ is reversibly reduced at a mercury electrode, with a small prewave suggesting an adsorptive interaction between the complex and electrode surface.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
Improved parameterization for iron-based complexes may open the door to accurate MD simulations at the DFTB level of theory for large systems containing iron complexes, such as sensitizer-semiconductor assemblies in dye-sensitized solar cells, that are not easily accessible with DFT approaches.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
author keywords: aggregates; chromium; oxo; pincer ligands; reduction
TL;DR:
The remarkable [K 4 (THF) 10 Cr 2 L 2 (μ-O)], is shown by comprehensive DFT calculations and analysis of intra-ligand bond lengths to contain a pyridyl radical L 3- and Cr II , illustrating that this pincer is proton-responsive, redox active, and a versatile donor to associated K + ions here.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
TL;DR:
This work constructs a surrogate PES using trigonometric basis functions, for a system where the selected reaction coordinates all correspond to the torsion angles, resulting in a periodically repeating PES.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
D density functional theory calculations are used to show how simple addition of nitro and carboxylic acid groups to these cyclometalated complexes can engender a less oxidizable Fe(ii) center while maintaining, or even improving, the favorable ligand field strength.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
Experimental observations suggest that the key N-O bond cleavage step is facilitated by intramolecular proton transfer from an amine group of the macrocycle to a nitro ligand, as supported by modeling several potential reaction pathways with DFT.
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UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
It is proposed that dTV is a good model system for understanding vibrational contributions to intersystem crossing events in related polymer systems.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
A new MD implementation is presented that utilizes the relaxed reduced-dimensional PES for standard microcanonical (NVE) and canonical (NVT) MD simulations and is applied to the pyramidal inversion of a NH3 molecule.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
author keywords: Dye-sensitized solar cells; Fe(II) polypyridines; Electrochemistry; DFT; MO theory
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
Mechanistic investigations into electrocatalytic nitrate reduction by a cobalt complex reveal the critical role played by the flexible, redox-active ligand.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
The results suggest that the replacement of tpy by CNC ligand does not significantly speed up the IET kinetics in the [ Fe(cCNC)2]2+-TiO2 assembly in comparison to the [Fe(ctpy)2)2- TiO2 analogue, and it was found that the inclusion of conformational sampling in the computational model is important for proper description of the Iet processes in these systems.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
Density functional theory calculations suggest that the lowest energy triplet states in these complexes are composed of a mixture of MLCT and ligand-to-ligand CT originating from both the Cp* and methyl or hydride ancillary ligands.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
Insight is offered into how Fe-N bond strength, interligand steric repulsion, and ligand flexibility can be exploited to influence the rates of different twisting mechanisms and the critical motions involved in Fe(II) polypyridine complex.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
Overall, substituent modification is a useful strategy for fine-tuning the ligand field strength but not for significant reordering of the spin-state manifold, despite the large effect on metal-ligand electrostatic interactions.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
author keywords: Iron chemistry; Spin crossover; Density functional theory; ab initio methodology; Spin-state energetics; Multiconfigurational methods; Light-induced excited state spin trapping (LIESST)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
MeSH headings : Quantum Theory; Tetrapyrroles / chemistry
TL;DR:
Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems, and accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
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.
TL;DR:
To successfully simulate the EET process, it is important to include coupling between nuclear and electronic degrees of freedom in the QD simulation, account for Coulomb coupling between the electron and hole wavepackets, and parametrize the extended Hückel model Hamiltonian employed in theQD simulations with respect to the DFT.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
The results suggest that cyclometalation provides a feasible route to increasing the efficiency of Fe(II) photosensitizers but that care should be taken in choosing the substitution position for the semiconductor anchoring group.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
The combined results show that these copper(I) diimine complexes exhibit strong absorption throughout the visible spectrum due to the severely flattened ground state, and a long-lived charge-separated Cu(II) has been achieved via ultrafast electron injection from the (1)MLCT state into TiO2 nanoparticles.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
MeSH headings : Electrons; Energy Transfer; Light; Molecular Conformation; Molecular Structure; Perylene / chemistry; Photochemistry; Porphyrins / chemistry; Quantum Theory
TL;DR:
This work employs density functional theory (DFT) and time-dependent DFT to investigate the unique UV-vis absorption properties exhibited by a series of ethynyl-linked porphyrin-perylene arrays that were previously synthesized and characterized spectroscopically.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
TL;DR:
DFT is shown to be capable of predicting the trends in the energy ordering of these electronic states in a set of structurally related complexes with the help of appropriate benchmarks, based either on experimental data or higher-level ab initio calculations.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
MeSH headings : Electrons; Light-Harvesting Protein Complexes / chemistry; Light-Harvesting Protein Complexes / metabolism; Models, Molecular; Photosynthesis; Protein Conformation; Quantum Theory; Rhodopseudomonas / chemistry
TL;DR:
This work utilizes DFT in conjunction with the energy-based fragmentation with molecular orbitals method and a semiempirical approach employing the extended Hückel model Hamiltonian to determine the electronic properties of these pigment assemblies.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
TL;DR:
It is suggested that tuning the energetics of the tpy ligand rocking motion could provide a way to control the ISC process in this complex.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
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.
author keywords: dye-sensitized solar cell; Fe(II)-polypyridines; interfacial electron transfer; quantum dynamics; density functional theory
TL;DR:
This work investigates how linker groups anchoring a prototypical Fe-based dye onto the TiO2 semiconductor surface influence the IET rates in the dye-semiconductor assemblies and predicts that the utilization of the hydroxamate linker will lead to a more efficient IET and better photon-to-current conversion efficiencies in Fe(II)-polypyridine sensitized solar cells.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
TL;DR:
It is found that the ligand field strength in the Fe(II) polypyridines can be tuned by altering the donor atom identity, with C donor atoms providing the strongestligand field.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
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.
MeSH headings : Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Porphyrins / chemistry; Quantum Theory; Spectroscopy, Near-Infrared; Zinc / chemistry
TL;DR:
A systematic study of the ground state electronic structure of zinc bacteriochlorin molecular arrays with various linkers and linker attachment sites employing density functional theory in combination with the energy-based fragmentation method, and the EBF with molecular orbitals method finds that the level of steric hindrance is directly correlated with the amount of ground sate electronic interactions between the ZnBCs.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
TL;DR:
This paper presents a method that isolates d < 3N - 6 molecular coordinates and continuously follows reaction paths on d-dimensional potential energy surfaces approximated by a Smolyak's sparse grid interpolation algorithm and presents simulation results for the isomerization of 2-butene with two, three, and six degrees of freedom.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
author keywords: aryl; benzyne; bonding analysis; thorium; uranium
TL;DR:
A DFT analysis suggests that the formation of a benzyne complex with U but not with Th is a kinetic and not thermodynamic effect.
(via Semantic Scholar)
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.
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.
TL;DR:
The results are consistent with the previous experimental work on Fe(II) sensitizers and elucidate the band-selective nature of the IET in these compounds and investigate the interfacial electron transfer between the excited Fe( II) dyes and a TiO2 nanoparticle.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
TL;DR:
A new approach to EBF, EBF-MO, is introduced that enables one to obtain orbitals and orbital energies and to perform population analysis and excited-state calculations of large systems composed of hundreds of atoms.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
TL;DR:
It is shown that structurally related complexes can be defined as pseudo-octahedral complexes that undergo similar distortion in the metal-ligand coordination environment between the high-spin and low-spin states, and the ground state of an arbitrary Fe(II) complex can be determined by comparing the calculated energy differences between the singlet and quintet electronic states of a complex.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
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.
MeSH headings : Molecular Conformation; Oxidation-Reduction; Porphyrins / chemistry; Quantum Theory
TL;DR:
The hole transfer rates are found to be several orders of magnitude faster in the tilted conformation than in the coplanar conformation for both dyads, showing the importance of noncoplanarConformation between the two porphyrin pigments in facilitating the hole transfer process.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
TL;DR:
Tin naphthalocyanine molecules display strong absorption in the infrared region (IR), making them ideal as components of organic photodiodes and solar cells and TD-DFT is successful at reproducing the experimental absorption spectra and can be used as a reliable tool to predictabsorption spectra of substituted naphhalocyanines.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
TL;DR:
The results suggest that both introduction of a spacer group (such as phenylene or alkane into the tpy-tpy bridge and replacement of the terminal tpy group by a more extended pi-conjugated ligand are necessary to shift the electronic excitations from the bridging ligand into the terminal ligand.
(via Semantic Scholar)
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.
TL;DR:
It is proposed that if one references their transition metal compounds results to the calculated absolute half-cell potential of ferrocene, they can circumvent the additional assumptions necessary to predict a redox couple, and predict trends with a high level of confidence.
(via Semantic Scholar)
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.
TL;DR:
Density functional theory (DFT) calculations demonstrate that the triplet potential energy surfaces of these molecules are complicated, with several metal-centered ((3)MC) and (3)MLCT states very close in energy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
MeSH headings : Computer Simulation; Electrons; Models, Chemical; Organometallic Compounds / chemistry; Pyridines / chemistry; Quantum Theory; Ruthenium / chemistry; Surface Properties; Titanium / chemistry
TL;DR:
These results are particularly valuable to elucidate the possible origin of IET efficiency drops during photoconversion in solar cells based on Ru(II)-polypyridine complexes covalently attached to TiO(2) thin films with phosphonate linkers.
(via Semantic Scholar)
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.
TL;DR:
Molecular level reaction mechanisms for oxidation of SO2 to SO3 facilitated by condensed-phase vanadium oxides as catalysts are suggested and reaction mechanisms are interpreted on the basis of the observations and preliminary theoretical calculations.
(via Semantic Scholar)
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.
TL;DR:
The results suggest that cyclic and cage-like structures are preferred for the lowest energy isomers of neutral vanadium oxide clusters, and oxygen-oxygen bonds are present for oxygen-rich clusters.
(via Semantic Scholar)
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.
TL;DR:
Thermodynamics of reactions of vanadium oxide clusters with SO2 are studied at the BPW91/LANL2DZ level of theory and some possible mechanisms for SO3 formation and catalyst regeneration for condensed-phase systems are suggested.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
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.
TL;DR:
The results draw attention to the linear dependence problems inevitably present in accurate calculations and confirm the need for underlying standard basis sets that provide good descriptions of core and valence electrons for the tessellation and augmentation approaches to be reliable.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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
Employment
Updated: March 31st, 2023 15:42
2010 - present
North Carolina State University Raleigh, NC, US
Chemistry
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