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, 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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: September 20, 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.
(via Semantic Scholar)
pubs.rsc.org (publisher PDF)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
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, 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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: October 4, 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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: January 27, 2020
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: January 21, 2019
2019 journal article
Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions
INORGANIC CHEMISTRY, 58(14), 9443–9451.
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)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 19, 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, NC State University Libraries
Added: May 6, 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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption
CHEMICAL COMMUNICATIONS, 54(72), 10076–10079.
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
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual pi-Donor and pi-Acceptor Character of Bipyridine
INORGANIC CHEMISTRY, 57(16), 9907–9917.
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)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: October 19, 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, NC State University Libraries
Added: August 6, 2018
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