Daniel Charles Ashley

Works (12)

Updated: July 5th, 2023 15:37

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, January 1). 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 

topics (OpenAlex): Photochemistry and Electron Transfer Studies; Electrochemical Analysis and Applications; Spectroscopy and Quantum Chemical Studies
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. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries, ORCID
Added: September 20, 2021

2021 article

Correction: Electrode-adsorption activates trans-[Cr(cyclam)Cl2]+ for electrocatalytic nitrate reduction

Braley, S. E., Ashley, D. C., Kulesa, K. M., Jakubikova, E., & Smith, J. M. (2021, January 1). Chemical Communications, Vol. 5.

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

topics (OpenAlex): Ammonia Synthesis and Nitrogen Reduction
TL;DR: Correction for 'Electrode-adsorption activates trans-[Cr(cyclam)Cl2]+ for electrocatalytic nitrate reduction' by Sarah E. Braley et al., Chem. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: June 10, 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, January 1). Dalton Transactions, Vol. 9.

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

topics (OpenAlex): Magnetism in coordination complexes; Metal-Catalyzed Oxygenation Mechanisms; Porphyrin and Phthalocyanine Chemistry
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. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: October 4, 2021

2019 article

Electrode-adsorption activates trans-[Cr(cyclam)Cl2]+ for electrocatalytic nitrate reduction

Braley, S. E., Ashley, D. C., Jakubikova, E., & Smith, J. M. (2019, December 5). Chemical Communications, Vol. 56, pp. 603–606.

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

topics (OpenAlex): Ammonia Synthesis and Nitrogen Reduction; Advanced Photocatalysis Techniques; Caching and Content Delivery
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. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: January 27, 2020

2019 article

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

Xu, S., Kwon, H.-Y., Ashley, D. C., Chen, C.-H., Jakubikova, E., & Smith, J. M. (2019, June 28). Inorganic Chemistry, Vol. 58, pp. 9443–9451.

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

topics (OpenAlex): Ammonia Synthesis and Nitrogen Reduction; Electrocatalysts for Energy Conversion; Electrochemical Analysis and Applications
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. (via Semantic Scholar)
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6. Clean Water and Sanitation (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 19, 2019

2019 article

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

Ashley, D. C., & Jakubikova, E. (2019, February 22). Journal of Photochemistry and Photobiology A Chemistry, Vol. 376, pp. 7–11.

By: D. Ashley* & E. Jakubikova* 

author keywords: Dye-sensitized solar cells; Fe(II) polypyridines; Electrochemistry; DFT; MO theory
topics (OpenAlex): Electrochemical Analysis and Applications; CO2 Reduction Techniques and Catalysts; Electrochemical sensors and biosensors
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Sources: Web Of Science, NC State University Libraries
Added: May 6, 2019

2018 article

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

Xu, S., Ashley, D. C., Kwon, H.-Y., Ware, G. R., Chen, C.-H., Losovyj, Y., … Smith, J. M. (2018, January 1). Chemical Science, Vol. 9, pp. 4950–4958.

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

topics (OpenAlex): Ammonia Synthesis and Nitrogen Reduction; CO2 Reduction Techniques and Catalysts; Electrocatalysts for Energy Conversion; Advanced Photocatalysis Techniques; Covalent Organic Framework Applications
TL;DR: Mechanistic investigations into electrocatalytic nitrate reduction by a cobalt complex reveal the critical role played by the flexible, redox-active ligand. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2018 article

Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption

Castillo, H. D., Espinosa-Duran, J. M., Dobscha, J. R., Ashley, D. C., Debnath, S., Hirsch, B. E., … Tait, S. L. (2018, January 1). Chemical Communications.

By: H. Castillo *, J. Espinosa-Duran *, J. Dobscha*, D. Ashley*, S. Debnath *, B. Hirsch *, S. Schrecke*, M. Baik * ...

topics (OpenAlex): Surface Chemistry and Catalysis; Force Microscopy Techniques and Applications; Supramolecular Self-Assembly in Materials
TL;DR: Molecular dynamics simulations reveal asymmetry in desorption-adsorption steps and discover Desorption starting from alkyl chain detachment from the surface is favored due to dynamic occlusion by neighbouring chains. (via Semantic Scholar)
Source: Web Of Science
Added: October 16, 2018

2018 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 

topics (OpenAlex): Metal complexes synthesis and properties; Photochemistry and Electron Transfer Studies; Metal-Catalyzed Oxygenation Mechanisms
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. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: January 21, 2019

2018 article

Ray-Dutt and Bailar Twists in Fe(II)-Tris(2,2′-bipyridine): Spin States, Sterics, and Fe–N Bond Strengths

Ashley, D. C., & Jakubikova, E. (2018, April 23). Inorganic Chemistry, Vol. 57, pp. 5585–5596.

By: D. Ashley n & E. Jakubikova n 

topics (OpenAlex): Magnetism in coordination complexes; Lanthanide and Transition Metal Complexes; Metal-Catalyzed Oxygenation Mechanisms
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. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2018 article

Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual π-Donor and π-Acceptor Character of Bipyridine

Ashley, D. C., & Jakubikova, E. (2018, August 8). Inorganic Chemistry, Vol. 57, pp. 9907–9917.

By: D. Ashley n & E. Jakubikova n 

topics (OpenAlex): Porphyrin and Phthalocyanine Chemistry; Metal complexes synthesis and properties; Magnetism in coordination complexes
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. (via Semantic Scholar)
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7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: October 19, 2018

2017 article

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

Ashley, D. C., & Jakubikova, E. (2017, February 11). Coordination Chemistry Reviews, Vol. 337, pp. 97–111.

By: D. Ashley n & E. Jakubikova n 

author keywords: Iron chemistry; Spin crossover; Density functional theory; ab initio methodology; Spin-state energetics; Multiconfigurational methods; Light-induced excited state spin trapping (LIESST)
topics (OpenAlex): Magnetism in coordination complexes; Metal complexes synthesis and properties; Metal-Catalyzed Oxygenation Mechanisms
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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