Works (5)
Updated: August 6th, 2023 05:02
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.
(via Semantic Scholar)
onlinelibrary.wiley.com (publisher PDF)
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7. Affordable and Clean Energy
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: April 6, 2023
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
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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, NC State University Libraries
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: September 20, 2021
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: July 27, 2020
Education
Updated: September 7th, 2023 12:20
2018 - 2023
NC State University Raleigh, NC, US
PhD
Chemistry
2014 - 2018
Rochester Institute of Technology Rochester, NY, US
Bachelors of Science
Chemistry and Material Science
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