Nathan DeYonker Lab Publications
Dr. DeYonker's full CV - updated 08/19/2022
D. A. Agbaglo, Q. Cheng, R. C. Fortenberry, J. F. Stanton, N. J. DeYonker, 鈥淭heoretical Rovibrational Spectroscopy of Magnesium Tricarbide - Multireference Character Thwarts a Full Analysis of All Isomers鈥�, J. Phys. Chem. A, 126, 4132 (2022).
Q. Cheng, N. J. DeYonker, 鈥淎 Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-cluster Model Building Toolkit鈥�, Front. Chem., 854318 (2022), part of special issue 鈥淓ditors鈥� Showcase: Theoretical & Computational Chemistry鈥�
M. Fioroni, N. J. DeYonker, 鈥淪iloxyl radical initiated HCN polymerization: Computation of N-heterocycles formation and surface passivation鈥�, Mon. Not. R. Astron. Soc., 512, 1629 (2022).
T. J. Summers, H. Tupkar, T. M. Ozvat, Z. Tregillus, K. A. Miller, N. J. DeYonker, 鈥淐omputational Insight into the Rope-skipping Isomerization of Diarylether Cyclophanes鈥�, Symmetry, 13, 2127 (2021).
T. J. Summers, Q. Cheng, M. A. Palma, D.-T. Pham, D. K. Kelso III, C. E. Webster, and N. J. DeYonker, 鈥淐heminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study鈥�, Biophys. J., 120, 3577 (2021).
Q. Cheng, N. J. DeYonker, 鈥淨M-Cluster Model Study of Guaiacol O-demethylation by P450 Enzyme GcoA鈥�, J. Phys. Chem. B, 125, 3296 (2021).
M. Fioroni, N. J. DeYonker 鈥淐omplex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO鈥�, Front. Chem., 621898 (2021), part of special issue on 鈥淩efractory Astrochemistry鈥�.
R. C. Fortenberry, N. J. DeYonker 鈥淩ovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals鈥�, Acc. Chem. Res., 54, 271 (2021).
R. M. Charles III, N. S. Taylor, A. A. Mercado, C. E. Frost, T. W. Yokley, W. T. Eckenhoff, N. D. Schley, N. J. DeYonker, T. P. Brewster, 鈥淪ystematic Evaluation of the Electronic Effect of Aluminum-Containing Ligands in Iridium-Aluminum and Rhodium-Aluminum Bimetallic Complexes鈥�, Dalton Trans., 49, 13029 (2020).
Q. Cheng, M. C. Washington, J. E. Burns, R. C. Fortenberry, N. J. DeYonker, 鈥淪pectroscopic Study of Magnesium Dinitrogen and Sodium Dinitrogen Cation鈥�, Mon. Not. R. Astron. Soc., 498, 5417 (2020).
M. A. Burton, Q. Cheng, D. T. Halfen, J. H. Lane, N. J. DeYonker, L. M. Ziurys. 鈥淭he Structure of ScC2 (X虄 2A1): A Combined Fourier Transform Microwave/Millimeter-wave Spectroscopy and Computational Study鈥�, J. Chem. Phys., 153, 034304 (2020).
T. W. Yokley, H. Tupkar, N. D. Schley, N. J. DeYonker, T. P. Brewster, 鈥淐O2 Capture by 2-(Methylamino)pyridine Ligated Aluminum Alkyl Complexes鈥�, Eur. J. Inorg. Chem., 2020, 2958 (2020).
Q. Cheng, N. J. DeYonker, 鈥淎cylation and Deacylation Mechanism and Kinetics of Penicillin G Reaction with Streptomyces R61 DD-peptidase鈥�, J. Comp. Chem., 41, 1685 (2020), featured cover article 7/5/2020 issue.
R. M. Charles III, H. Tupkar, S. D. Helland, A. Mercado, W. T. Eckenhoff, N. D. Schley, N. J. DeYonker, T. P. Brewster, 鈥淪ynthesis and Electronic Characterization of Iridium-Aluminum and Rhodium-Aluminum Heterobimetallic Complexes Bridged by 3-Hydroxypyridine and 4-Hydroxypyridine鈥�, Eur. J. Inorg. Chem., 2020, 1192 (2020).
T. J. Summers, B. P. Daniel, Q. Cheng, N. J. DeYonker, 鈥淨uantifying Protein Contact Networks through Interaction Energies鈥�, J. Chem. Inf. Model., 59, 5034 (2019).
R. M. Charles III, T. W. Yokley, N. J. DeYonker, T. P. Brewster, 鈥淏imetallic Hydrogen Activation and Hydrogenolysis Facilitated By Late Transition Metal-Aluminum Heterobimetallic Complexes鈥�, Inor. Chem., 58, 12635 (2019).
W. Thornley, S. A. Wirick, M. Riedel-Topper, N. J. DeYonker, T. E. Bitterwolf, C. J. Stromberg, E. J. Heilweil, 鈥淧hotodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands鈥�, J. Phys. Chem. A., 123, 7137 (2019).
Q. Cheng, N. J. DeYonker, 鈥淭heoretical Study of the Low-lying Electronic States of Iron Hydride Cation鈥�, J. Chem. Phys., 150, 234304 (2019).
M. Fioroni, R. E. Savage, N. J. DeYonker, 鈥淥n the Formation of Phosphorous Polycyclic Aromatics Hydrocarbons (PPAHs) in Astrophysical Environments鈥�, Phys. Chem. Chem. Phys., 21, 8015 (2019).
M. Fioroni, A. K. Tartera, N. J. DeYonker, 鈥淧ropylene oxide formation on a silica surface with peroxo defects: implications in astrochemistry鈥�, J. Phys. Chem. A, 122, 9100 (2018).
M. Torres, S. Khan, M. Duplanty, H. C. Lozano, T. J. Morris, T. Nguyen, Y. V. Rostovtsev, N. J. DeYonker, N. Mirsaleh-Kohan, 鈥淩aman and Infrared Studies of Platinum-Based Drugs: Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin and Heptaplatin鈥�, J. Phys. Chem. A, 122, 6934 (2018).
T. J. Summers, Q. Cheng, N. J. DeYonker, 鈥淎 Transition State 鈥楾rapped鈥�? Modeling Biphenyl Torsional Rotation with a QM-cluster Model of Engineered Threonyl-tRNA Synthetase鈥�, Org. Biomol. Chem., 16, 4090, (2018), featured cover article, 06/14/2018 issue.
T. P. Brewster, T. H. Nguyen, W. T. Eckenhoff, N. D. Schley, N. J. DeYonker, 鈥淪ynthesis and Characterization of Heterobimetallic Iridium-Aluminum and Rhodium-Aluminum Complexes鈥�, Inorg. Chem., 57, 1148 (2018).
Q. Cheng, R. C. Fortenberry, N. J. DeYonker, 鈥淭owards a Quantum Chemical Protocol for the Prediction of Rovibrational Spectroscopic Data for Transition Metal Molecules: Exploration of CuCN, CuOH, and CuCCH鈥�, J. Chem. Phys., 147, 234104 (2017).
G. Liang, N. J. DeYonker, X. Zhao, C. E. Webster, 鈥淩eduction Potential in Transition Metal Containing Complexes: How expensive? For what accuracy鈥�, J. Comp. Chem, 38, 2430 (2017).
S. D. Dickerson, N. J. DeYonker, "Gas Phase Electronic Structure of the 3d Metal Monoacetylides (MCCH, M = Sc .. Zn)", Int. J. Quantum. Chem., 117, 104 (2017), featured cover article, 01/15/2017 issue.
R. G. Letterman, N. J. DeYonker, T. J. Burkey, C. E. Webster, 鈥淐alibrating Reaction Enthalpies: The Use of Density Functional Theory and the correlation consistent Composite Approach in the Design of Photochromic Materials鈥�, J. Phys. Chem. A, 120, 9982 (2016).
J. L. Weidhaas, A. M. Dietrich, N. J. DeYonker, R. R. Dupont, W. T. Foreman, D. Gallagher, J. E. Gallagher, A. J. Whelton, W. A. Alexander, 鈥淓nabling Science Support During Incident Response for Better Decision Making鈥�, J. Environ. Qual., 45, 1490 (2016).
M. Fioroni, N. J. DeYonker, "H2 Formation on Cosmic Grain Siliceous Surfaces Grafted with Fe+: A Silsesquioxanes-based Computational Model", ChemPhysChem, 17, 3390 (2016).
N. J. DeYonker, K. C. Charbonnet, W. A. Alexander, "Dipole moments of trans- and cis-(4-methylcyclohexyl)methanol (4-MCHM): obtaining the right conformer for the right reason", Phys. Chem. Chem. Phys., 18, 17856 (2016).
N. J. DeYonker, C. E. Webster, "A Theoretical Study of Phosphoryl Transfers of Tyrosyl-DNA Phosphodiesterase I (Tdp1) and the Possibility of a "Dead-End" Phosphohistidine Intermediate", Biochemistry, 54, 4236 (2015).
A. M. Dietrich, A. Thomas, Y. Zhao, E. Smiley, N. Shanaiah, M. Ahart, K. A. Charbonnet, N. J. DeYonker, W. A. Alexander, D. L. Gallagher, "Partitioning, Aqueous Solubility, and Dipole Moment Data for cis- and trans-(4-methylcyclohexyl)methanol, Principle Contaminants of the West Virginia Chemical Spill", Environ. Sci. Technol. Lett., 2, 127 (2015), featured cover article, 04/14/2015 issue.
N. J. DeYonker, "What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC)", J. Phys. Chem. A, 119, 215 (2015).
N. J. DeYonker, D. T. Halfen, W. D. Allen, L. M. Ziurys, "The Electronic Structure of Vanadium Monochloride Cation (VCl+): Tackling the Complexities of Transition Metal Species", J. Chem. Phys., 141, 204302 (2014).
N. J. DeYonker and S. A. Shah, "The Role of Core/Valence Electron Correlation in Gallium Halides: A Comparison of Composite Methods", Theor. Chem. Acc., 133, 1518 (2014).