@article{kwon_curtin_morrow_kelley_jakubikova_2023, title={Adaptive basis sets for practical quantum computing}, volume={4}, ISSN={["1097-461X"]}, url={https://doi.org/10.1002/qua.27123}, DOI={10.1002/qua.27123}, abstractNote={Abstract}, journal={INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY}, author={Kwon, Hyuk-Yong and Curtin, Gregory M. M. and Morrow, Zachary and Kelley, C. T. and Jakubikova, Elena}, year={2023}, month={Apr} }
 @article{braley_kwon_xu_dalton_jakubikova_smith_2022, title={Buffer Assists Electrocatalytic Nitrite Reduction by a Cobalt Macrocycle Complex}, volume={8}, ISSN={["1520-510X"]}, DOI={10.1021/acs.inorgchem.2c00909}, abstractNote={This work reports a combined experimental and computational study of the activation of an otherwise catalytically inactive cobalt complex, [Co(TIM)Br2]+, for aqueous nitrite reduction. The presence of phosphate buffer leads to efficient electrocatalysis, with rapid reduction to ammonium occurring close to the thermodynamic potential and with high Faradaic efficiency. At neutral pH, increasing buffer concentrations increase catalytic current while simultaneously decreasing overpotential, although high concentrations have an inhibitory effect. Controlled potential electrolysis and rotating ring-disk electrode experiments indicate that ammonium is directly produced from nitrite by [Co(TIM)Br2]+, along with hydroxylamine. Mechanistic investigations implicate a vital role for the phosphate buffer, specifically as a proton shuttle, although high buffer concentrations inhibit catalysis. These results indicate a role for buffer in the design of electrocatalysts for nitrogen oxide conversion.}, journal={INORGANIC CHEMISTRY}, author={Braley, Sarah E. and Kwon, Hyuk-Yong and Xu, Song and Dalton, Evan Z. and Jakubikova, Elena and Smith, Jeremy M.}, year={2022}, month={Aug} }
 @article{morrow_kwon_kelley_jakubikova_2021, title={Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation}, volume={17}, ISSN={["1549-9626"]}, url={https://doi.org/10.1021/acs.jctc.1c00569}, DOI={10.1021/acs.jctc.1c00569}, abstractNote={The potential energy surface (PES) describes the energy of a chemical system as a function of its geometry and is a fundamental concept in modern chemistry. A PES provides much useful information about the system, including the structures and energies of various stationary points, such as stable conformers (local minima) and transition states (first-order saddle points) connected by a minimum-energy path. Our group has previously produced surrogate reduced-dimensional PESs using sparse interpolation along chemically significant reaction coordinates, such as bond lengths, bond angles, and torsion angles. These surrogates used a single interpolation basis, either polynomials or trigonometric functions, in every dimension. However, relevant molecular dynamics (MD) simulations often involve some combination of both periodic and nonperiodic coordinates. Using a trigonometric basis on nonperiodic coordinates, such as bond lengths, leads to inaccuracies near the domain boundary. Conversely, polynomial interpolation on the periodic coordinates does not enforce the periodicity of the surrogate PES gradient, leading to nonconservation of total energy even in a microcanonical ensemble. In this work, we present an interpolation method that uses trigonometric interpolation on the periodic reaction coordinates and polynomial interpolation on the nonperiodic coordinates. We apply this method to MD simulations of possible isomerization pathways of azomethane between cis and trans conformers. This method is the only known interpolative method that appropriately conserves total energy in systems with both periodic and nonperiodic reaction coordinates. In addition, compared to all-polynomial interpolation, the mixed basis requires fewer electronic structure calculations to obtain a given level of accuracy, is an order of magnitude faster, and is freely available on GitHub.}, number={9}, journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, publisher={American Chemical Society (ACS)}, author={Morrow, Zachary and Kwon, Hyuk-Yong and Kelley, C. T. and Jakubikova, Elena}, year={2021}, month={Sep}, pages={5673–5683} }
 @article{kwon_braley_madriaga_smith_jakubikova_2021, title={Electrocatalytic nitrate reduction with Co-based catalysts: comparison of DIM, TIM and cyclam ligands}, volume={8}, ISSN={["1477-9234"]}, DOI={10.1039/d1dt02175c}, abstractNote={Over the past century, the global concentration of environmental nitrate has increased significantly. This has resulted in the contamination of drinking water and aquatic hypoxia, making the development of effective nitrate-reducing agents urgent.}, journal={DALTON TRANSACTIONS}, author={Kwon, Hyuk-Yong and Braley, Sarah E. and Madriaga, Jose P. and Smith, Jeremy M. and Jakubikova, Elena}, year={2021}, month={Aug} }
 @article{kwon_ashley_jakubikova_2021, title={Halogenation affects driving forces, reorganization energies and "rocking" motions in strained [Fe(tpy)(2)](2+) complexes}, volume={9}, ISSN={["1477-9234"]}, DOI={10.1039/d1dt02314d}, abstractNote={Halogenation of [Fe(tpy)2]2+ at 6 and 6′′ positions of tpy has a clear and predictable impact on the tpy ligand “rocking” motion that is correlated to numerous other geometrical distortions and reorganization energies for spin-state changes.}, journal={DALTON TRANSACTIONS}, author={Kwon, Hyuk-Yong and Ashley, Daniel C. and Jakubikova, Elena}, year={2021}, month={Sep} }
 @article{kwon_morrow_kelley_jakubikova_2021, title={Interpolation Methods for Molecular Potential Energy Surface Construction}, volume={125}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.1c06812}, DOI={10.1021/acs.jpca.1c06812}, abstractNote={The concept of a potential energy surface (PES) is one of the most important concepts in modern chemistry. A PES represents the relationship between the chemical system's energy and its geometry (i.e., atom positions) and can provide useful information about the system's chemical properties and reactivity. Construction of accurate PESs with high-level theoretical methodologies, such as density functional theory, is still challenging due to a steep increase in the computational cost with the increase of the system size. Thus, over the past few decades, many different mathematical approaches have been applied to the problem of the cost-efficient PES construction. This article serves as a short overview of interpolative methods for the PES construction, including global polynomial interpolation, trigonometric interpolation, modified Shepard interpolation, interpolative moving least-squares, and the automated PES construction derived from these.}, number={45}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Kwon, Hyuk-Yong and Morrow, Zachary and Kelley, C. T. and Jakubikova, Elena}, year={2021}, month={Nov}, pages={9725–9735} }
 @article{morrow_kwon_kelley_jakubikova_2021, title={Reduced-dimensional surface hopping with offline-online computations}, volume={8}, ISSN={["1463-9084"]}, url={https://doi.org/10.1039/D1CP03446D}, DOI={10.1039/d1cp03446d}, abstractNote={We simulate the photodissociation of azomethane with a fewest-switches surface hopping method on reduced-dimensional potential energy surfaces constructed with sparse grid interpolation.}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, publisher={Royal Society of Chemistry (RSC)}, author={Morrow, Zachary and Kwon, Hyuk-Yong and Kelley, C. T. and Jakubikova, Elena}, year={2021}, month={Aug} }
 @article{xu_kwon_ashley_chen_jakubikova_smith_2019, title={Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions}, volume={58}, ISSN={["1520-510X"]}, DOI={10.1021/acs.inorgchem.9b01274}, abstractNote={This work reports a combined experimental and computational mechanistic investigation into the electrocatalytic reduction of nitrite to ammonia by a cobalt macrocycle in an aqueous solution. In the presence of a nitrite substrate, the Co(III) precatalyst, [Co(DIM)(NO2)2]+ (DIM = 2,3-dimethyl-1,4,8,11-tetraazacyclotetradeca-1,3-diene), is formed in situ. Cyclic voltammetry and density functional theory (DFT) calculations show that this complex is reduced by two electrons, the first of which is coupled with nitrite ligand loss, to provide the active catalyst. 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. These results provide insights into how the combination of a redox active ligand and first-row transition metal can facilitate the multiproton/electron process of nitrite reduction.}, number={14}, journal={INORGANIC CHEMISTRY}, author={Xu, Song and Kwon, Hyuk-Yong and Ashley, Daniel C. and Chen, Chun-Hsing and Jakubikova, Elena and Smith, Jeremy M.}, year={2019}, month={Jul}, pages={9443–9451} }
 @article{xu_ashley_kwon_ware_chen_losovyj_gao_jakubikova_smith_2018, title={A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex}, volume={9}, ISSN={["2041-6539"]}, DOI={10.1039/c8sc00721g}, abstractNote={Mechanistic investigations into electrocatalytic nitrate reduction by a cobalt complex reveal the critical role played by the flexible, redox-active ligand.}, number={22}, journal={CHEMICAL SCIENCE}, author={Xu, Song and Ashley, Daniel C. and Kwon, Hyuk-Yong and Ware, Gabrielle R. and Chen, Chun-Hsing and Losovyj, Yaroslav and Gao, Xinfeng and Jakubikova, Elena and Smith, Jeremy M.}, year={2018}, month={Jun}, pages={4950–4958} }