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, “Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide - Multireference Character Thwarts a Full Analysis of All Isomers”, J. Phys. Chem. A, 126, 4132 (2022).

Q. Cheng, N. J. DeYonker, “A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-cluster Model Building Toolkit”, Front. Chem., 854318 (2022), part of special issue “Editors’ Showcase: Theoretical & Computational Chemistry”

M. Fioroni, N. J. DeYonker, “Siloxyl radical initiated HCN polymerization: Computation of N-heterocycles formation and surface passivation”, Mon. Not. R. Astron. Soc., 512, 1629 (2022).

T. J. Summers, H. Tupkar, T. M. Ozvat, Z. Tregillus, K. A. Miller, N. J. DeYonker, “Computational Insight into the Rope-skipping Isomerization of Diarylether Cyclophanes”, 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, “Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study”, Biophys. J., 120, 3577 (2021). 

Q. Cheng, N. J. DeYonker, “QM-Cluster Model Study of Guaiacol O-demethylation by P450 Enzyme GcoA”, J. Phys. Chem. B, 125, 3296 (2021).

M. Fioroni, N. J. DeYonker “Complex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO”, Front. Chem., 621898 (2021), part of special issue on “Refractory Astrochemistry”.

R. C. Fortenberry, N. J. DeYonker “Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals”, 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, “Systematic Evaluation of the Electronic Effect of Aluminum-Containing Ligands in Iridium-Aluminum and Rhodium-Aluminum Bimetallic Complexes”, Dalton Trans., 49, 13029 (2020).

Q. Cheng, M. C. Washington, J. E. Burns, R. C. Fortenberry, N. J. DeYonker, “Spectroscopic Study of Magnesium Dinitrogen and Sodium Dinitrogen Cation”, 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. “The Structure of ScC2 (X̃ 2A1): A Combined Fourier Transform Microwave/Millimeter-wave Spectroscopy and Computational Study”, J. Chem. Phys., 153, 034304 (2020).

T. W. Yokley, H. Tupkar, N. D. Schley, N. J. DeYonker, T. P. Brewster, “CO2 Capture by 2-(Methylamino)pyridine Ligated Aluminum Alkyl Complexes”, Eur. J. Inorg. Chem., 2020, 2958 (2020). 

Q. Cheng, N. J. DeYonker, “Acylation and Deacylation Mechanism and Kinetics of Penicillin G Reaction with Streptomyces R61 DD-peptidase”, 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, “Synthesis and Electronic Characterization of Iridium-Aluminum and Rhodium-Aluminum Heterobimetallic Complexes Bridged by 3-Hydroxypyridine and 4-Hydroxypyridine”, Eur. J. Inorg. Chem., 2020, 1192 (2020).

T. J. Summers, B. P. Daniel, Q. Cheng, N. J. DeYonker, “Quantifying Protein Contact Networks through Interaction Energies”, J. Chem. Inf. Model., 59, 5034 (2019).

R. M. Charles III, T. W. Yokley, N. J. DeYonker, T. P. Brewster, “Bimetallic Hydrogen Activation and Hydrogenolysis Facilitated By Late Transition Metal-Aluminum Heterobimetallic Complexes”, 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, “Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands”, J. Phys. Chem. A., 123, 7137 (2019).

Q. Cheng, N. J. DeYonker, “Theoretical Study of the Low-lying Electronic States of Iron Hydride Cation”, J. Chem. Phys., 150, 234304 (2019).

M. Fioroni, R. E. Savage, N. J. DeYonker, “On the Formation of Phosphorous Polycyclic Aromatics Hydrocarbons (PPAHs) in Astrophysical Environments”, Phys. Chem. Chem. Phys., 21, 8015 (2019).

M. Fioroni, A. K. Tartera, N. J. DeYonker, “Propylene oxide formation on a silica surface with peroxo defects: implications in astrochemistry”, 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, “Raman and Infrared Studies of Platinum-Based Drugs:  Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin and Heptaplatin”, J. Phys. Chem. A, 122, 6934 (2018).

T. J. Summers, Q. Cheng, N. J. DeYonker, “A Transition State ‘Trapped’? Modeling Biphenyl Torsional Rotation with a QM-cluster Model of Engineered Threonyl-tRNA Synthetase”, 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, “Synthesis and Characterization of Heterobimetallic Iridium-Aluminum and Rhodium-Aluminum Complexes”, Inorg. Chem., 57, 1148 (2018).

Q. Cheng, R. C. Fortenberry, N. J. DeYonker, “Towards a Quantum Chemical Protocol for the Prediction of Rovibrational Spectroscopic Data for Transition Metal Molecules: Exploration of CuCN, CuOH, and CuCCH”, J. Chem. Phys., 147, 234104 (2017).

G. Liang, N. J. DeYonker, X. Zhao, C. E. Webster, “Reduction Potential in Transition Metal Containing Complexes: How expensive? For what accuracy”, 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, “Calibrating Reaction Enthalpies: The Use of Density Functional Theory and the correlation consistent Composite Approach in the Design of Photochromic Materials”, 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, “Enabling Science Support During Incident Response for Better Decision Making”, 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).