Hyuk-Yong Kwon

Works (9)

Updated: July 5th, 2023 15:34

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 

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)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: April 6, 2023

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 *

MeSH headings : Ammonium Compounds; Cobalt; Nitrites; Oxidation-Reduction; Phosphates
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 29, 2022

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 

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. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
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 

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. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 30, 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 

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

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 

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. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
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 

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). (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 27, 2021

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 *

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)
Sources: Web Of Science, NC State University Libraries
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 *

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
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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