Rigorous and reproducible computational enzymology: The RINRUS software toolkit von DeYonker, Nathan J.

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The Glycine N‑Methyltransferase Case Study: Another Challenge for QM-Cluster Models? von Cheng, Qianyi, DeYonker, Nathan J.

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Multireference Character for 3d Transition-Metal-Containing Molecules von Jiang, Wanyi, DeYonker, Nathan J, Wilson, Angela K

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QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA von Cheng, Qianyi, DeYonker, Nathan J

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Using bio/cheminformatics in atomistic quantum mechanical enzyme simulations von DeYonker, Nathan J.

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Nitrile regio-synthesis by Ni centers on a siliceous surface: implications in prebiotic chemistry von Fioroni, Marco, DeYonker, Nathan J

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Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation von Fioroni, Marco, DeYonker, Nathan J

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Automating, Analyzing, and Databasing Quantum Mechanical Enzyme Simulations von DeYonker, Nathan J.

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The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods von DeYonker, Nathan J, Cundari, Thomas R, Wilson, Angela K

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Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex von Singh, Wangkheimayum Marjit, Baine, Teera, Kudo, Shotaro, Tian, Shiliang, Ma, Xuan Anh N., Zhou, Hongyu, DeYonker, Nathan J., Pham, Truc Chi, Bollinger, John C., Baker, Daniel L., Yan, Bing, Webster, Charles Edwin, Zhao, Xuan

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Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer von Fioroni, Marco, Ramabhadran, Raghunath O, DeYonker, Nathan J

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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes von Jiang, Wanyi, DeYonker, Nathan J, Determan, John J, Wilson, Angela K

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Theoretical study of the low-lying electronic states of iron hydride cation von Cheng, Qianyi, DeYonker, Nathan J.

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Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase von Cheng, Qianyi, DeYonker, Nathan J.

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Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations von Liu, Zhibo, Roy, Mrittika, DeYonker, Nathan J., Gopalakrishnan, Ranganathan

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The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study von Agbaglo, Donatus A, Summers, Thomas J, Cheng, Qianyi, DeYonker, Nathan J

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What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC) von DeYonker, Nathan J

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Prediction of the reduction potential in transition‐metal containing complexes: How expensive? For what accuracy? von Liang, Guangchao, DeYonker, Nathan J., Zhao, Xuan, Webster, Charles Edwin

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Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals von Fortenberry, Ryan C, DeYonker, Nathan J

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Phosphoryl Transfers of the Phospholipase D Superfamily: A Quantum Mechanical Theoretical Study von DeYonker, Nathan J, Webster, Charles Edwin

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