N. DeYonker

发表

Toward accurate theoretical thermochemistry of first row transition metal complexes.

Nathan J DeYonker, Nathan J. DeYonker, Angela K. Wilson, 2012, The journal of physical chemistry. A.

The structure of ScC2 (X̃2A1): A combined Fourier transform microwave/millimeter-wave spectroscopic and computational study.

J. H. Lane, Nathan J. DeYonker, L. Ziurys, 2020, The Journal of chemical physics.

The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods.

Nathan J DeYonker, Nathan J. DeYonker, Angela K. Wilson, 2006, The Journal of chemical physics.

Quantitative computational thermochemistry of transition metal species.

Nathan J. DeYonker, Angela K. Wilson, Gideon Steyl, 2007, The journal of physical chemistry. A.

Accurate thermochemistry for transition metal complexes from first-principles calculations.

Nathan J. DeYonker, Angela K. Wilson, T. Cundari, 2009, The Journal of chemical physics.

The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics

Nathan J. DeYonker, Angela K. Wilson, T. Cundari, 2009 .

Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory.

Nathan J. DeYonker, Angela K. Wilson, T. Cundari, 2007, The Journal of chemical physics.

Complete basis set limits of local second-order Møller–Plesset perturbation theory

Nathan J. DeYonker, Angela K. Wilson, Kameron R. Jorgensen, 2013 .

Electrocatalytic and photocatalytic hydrogen production in aqueous solution by a molecular cobalt complex.

Nathan J. DeYonker, C. E. Webster, T. Pham, 2012, Angewandte Chemie.

Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA).

Nathan J. DeYonker, Angela K. Wilson, T. Cundari, 2006, The journal of physical chemistry. A.

CO2 Capture by 2-(Methylamino)pyridine Ligated Aluminum Alkyl Complexes.

Nathan J. DeYonker, N. DeYonker, N. Schley, 2020, European journal of inorganic chemistry.

Calibrating Reaction Enthalpies: Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials.

Nathan J. DeYonker, C. E. Webster, N. DeYonker, 2016, The journal of physical chemistry. A.

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

Nathan J. DeYonker, Thomas J. Summers, N. DeYonker, 2020 .

Thermodynamic data of known volatile organic compounds (VOCs) in Rosmarinus officinalis: Implications for forest fire modeling

Nathan J. DeYonker, L. Catoire, K. Chetehouna, 2015 .

The correlation Consistent composite Approach: The spin contamination effect on an MP2-based composite methodology

Nathan J. DeYonker, N. DeYonker, T. G. Williams, 2011 .

Dipole moments of trans- and cis-(4-methylcyclohexyl)methanol (4-MCHM): obtaining the right conformer for the right reason.

Nathan J. DeYonker, N. DeYonker, W. Alexander, 2016, Physical chemistry chemical physics : PCCP.

Mechanism and enantioselectivity of dirhodium-catalyzed intramolecular C-H amination of sulfamate.

C. Su, Cunyuan Zhao, Zhuofeng Ke, 2013, The Journal of organic chemistry.

A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-Cluster Model Building Toolkit

Nathan J. DeYonker, N. DeYonker, Qianyi Cheng, 2021, Frontiers in Chemistry.

Rational, Reproducible, and Rigorous Computational Enzymology: The Case of Catechol-O-Methyltransferase

Nathan J. DeYonker, Thomas J. Summers, N. DeYonker, 2020 .

Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

N. DeYonker, Shelby D. Dickerson, 2017 .

Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide-Multireference Character Thwarts a Full Analysis of All Isomers.

Nathan J. DeYonker, J. Stanton, N. DeYonker, 2022, The journal of physical chemistry. A.

Spectroscopic study of magnesium dinitrogen and sodium dinitrogen cation

N. DeYonker, R. Fortenberry, Qianyi Cheng, 2020 .

Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH.

Nathan J. DeYonker, N. DeYonker, R. Fortenberry, 2017, The Journal of chemical physics.

Redox activation of alkene ligands in platinum complexes with non-innocent ligands.

Scott R. Wilson, T. Cundari, T. Rauchfuss, 2009, Inorganic chemistry.

H2 Formation on Cosmic Grain Siliceous Surfaces Grafted with Fe+ : A Silsesquioxanes-Based Computational Model.

Nathan J. DeYonker, N. DeYonker, M. Fioroni, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Dinuclear Zn(II) complex catalyzed phosphodiester cleavage proceeds via a concerted mechanism: a density functional theory study.

Cunyuan Zhao, Zhuofeng Ke, Z. Mao, 2011, Journal of the American Chemical Society.

Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton.

Nathan J. DeYonker, K. Peterson, N. DeYonker, 2007, The journal of physical chemistry. A.

Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation

Cunyuan Zhao, N. DeYonker, Zhi-feng Li, 2014 .

Partitioning, Aqueous Solubility, and Dipole Moment Data for cis- and trans-(4-Methylcyclohexyl)methanol, Principal Contaminants of the West Virginia Chemical Spill

N. Shanaiah, N. DeYonker, D. Gallagher, 2015 .

Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes

C. E. Webster, N. DeYonker, N. Hammer, 2012 .

A non-classical copper carbonyl on a tri-alkene hydrocarbon support.

T. Cundari, H. V. Rasika Dias, N. DeYonker, 2009, Dalton transactions.

Unusually Strong Long-range Electronic Coupling Across Redox-Active Bridges in M3+/M4+ Mixed-Valence Complexes of Group 4 Congeners

N. DeYonker, C. Moore, C. Bell, 2021 .

Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions

Nathan J. DeYonker, T. Cundari, N. DeYonker, 2006 .

Systematic evaluation of the electronic effect of aluminum-containing ligands in iridium-aluminum and rhodium-aluminum bimetallic complexes.

Nathan J. DeYonker, N. DeYonker, N. Schley, 2020, Dalton transactions.

Synthesis and electronic characterization of iridium-aluminum and rhodium-aluminum heterobimetallic complexes bridged by 3-oxypyridine and 4-oxypyridine

Nathan J. DeYonker, N. DeYonker, N. Schley, 2020, European Journal of Inorganic Chemistry.

Mechanism of aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes: A systematic comparison DFT study

Nathan J. DeYonker, Cunyuan Zhao, L. Ji, 2012 .

Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation.

P. Holland, T. Cundari, S. DeBeer, 2010, Inorganic chemistry.

Hydrogen Activation and Hydrogenolysis Facilitated By Late-Transition-Metal-Aluminum Heterobimetallic Complexes.

Nathan J. DeYonker, N. DeYonker, N. Schley, 2019, Inorganic chemistry.

The trans–cis isomerization of Ni(η2-TEMPO)2: Interconnections and conformational complexity

C. E. Webster, N. DeYonker, 2015 .

Metal-ligand synergistic effects in the complex Ni(η(2)-TEMPO)2: synthesis, structures, and reactivity.

C. E. Webster, N. DeYonker, Anjaneyulu Koppaka, 2013, Inorganic chemistry.

Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies

T. Cundari, N. DeYonker, T. Gunnoe, 2007 .

Ligand Displacement from TpMn(CO)2L Complexes: A Large Rate Enhancement in Comparison to the CpMn(CO)2L Analogues

C. E. Webster, D. Darensbourg, N. DeYonker, 2011 .

Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study

Nathan J. DeYonker, Cunyuan Zhao, L. Ji, 2012, Journal of Molecular Modeling.

Bond energies, reaction volumes, and kinetics for σ- and π-complexes of MoCO5L.

C. E. Webster, N. DeYonker, Shannon M. Gittermann, 2011, The journal of physical chemistry. A.

On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environments.

Nathan J. DeYonker, N. DeYonker, M. Fioroni, 2019, Physical chemistry chemical physics : PCCP.

Is near-"spectroscopic accuracy" possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga-Kr.

Nathan J. DeYonker, K. Peterson, N. DeYonker, 2013, The Journal of chemical physics.

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.

Nathan J. DeYonker, T. Crawford, H. Schaefer, 2005, The Journal of chemical physics.

Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation.

T. Cundari, N. DeYonker, P. Marshall, 2009, The journal of physical chemistry. A.

Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

Brent R. Wilson, Nathan J. DeYonker, Angela K. Wilson, 2012, J. Comput. Chem..

The extremely flat torsional potential energy surface of oxalyl chloride.

H. Schaefer, Sunghwan Kim, S. Wheeler, 2005, The Journal of chemical physics.

Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition.

Nathan J. DeYonker, W. D. Allen, H. Schaefer, 2004, The Journal of chemical physics.

Prediction of the reduction potential in transition‐metal containing complexes: How expensive? For what accuracy?

Xuan Zhao, Nathan J. DeYonker, C. E. Webster, 2017, J. Comput. Chem..

A Theoretical Study of Phosphoryl Transfers of Tyrosyl-DNA Phosphodiesterase I (Tdp1) and the Possibility of a "Dead-End" Phosphohistidine Intermediate.

Nathan J DeYonker, C. E. Webster, Charles Edwin Webster, 2015, Biochemistry.

Phosphoryl transfers of the phospholipase D superfamily: a quantum mechanical theoretical study.

Nathan J DeYonker, Nathan J. DeYonker, C. E. Webster, 2013, Journal of the American Chemical Society.

QM-cluster model study of CO2 hydration mechanisms in metal-substituted human carbonic anhydrase II

Thomas J. Summers, N. DeYonker, Thomas J Summers, 2023, Electronic Structure.

Cheminformatic quantum mechanical enzyme model design: a catechol-O-methyltransferase case study.

C. E. Webster, N. DeYonker, Thomas J Summers, 2021, Biophysical journal.

Multireference Character for 3d Transition-Metal-Containing Molecules.

Nathan J. DeYonker, W. Jiang, N. DeYonker, 2012, Journal of chemical theory and computation.

Computational Insight into the Rope-Skipping Isomerization of Diarylether Cyclophanes

Kenneth A. Miller, Nathan J. DeYonker, Thomas J. Summers, 2021, Symmetry.

Complex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO

N. DeYonker, M. Fioroni, 2021, Frontiers in Chemistry.

Taming the low-lying electronic states of FeH.

Nathan J. DeYonker, W. D. Allen, N. DeYonker, 2012, The Journal of chemical physics.

Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths.

Nathan J. DeYonker, P. Piecuch, M. Gordon, 2012, The Journal of chemical physics.

The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.

W. D. Allen, L. Ziurys, N. DeYonker, 2014, The Journal of chemical physics.

Theoretical study of the low-lying electronic states of iron hydride cation.

N. DeYonker, Qianyi Cheng, 2019, The Journal of chemical physics.

Propylene Oxide Formation on a Silica Surface with Peroxo Defects: Implications in Astrochemistry.

Nathan J. DeYonker, N. DeYonker, M. Fioroni, 2018, The journal of physical chemistry. A.

Raman and Infrared Studies of Platinum-Based Drugs: Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, and Heptaplatin.

Nathan J. DeYonker, Y. Rostovtsev, N. DeYonker, 2018, The journal of physical chemistry. A.

The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH).

Nathan J. DeYonker, H. Schaefer, Y. Yamaguchi, 2005, The Journal of chemical physics.

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)

Thomas R. Cundari, Brent R. Wilson, Nathan J. DeYonker, 2009 .

A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd).

Nathan J DeYonker, Nathan J. DeYonker, Wanyi Jiang, 2011, The Journal of chemical physics.

Hartree-Fock complete basis set limit properties for transition metal diatomics.

Nathan J. DeYonker, N. DeYonker, T. G. Williams, 2008, The Journal of chemical physics.

The correlation-consistent composite approach: application to the G3/99 test set.

Nathan J DeYonker, Nathan J. DeYonker, Scott Yockel, 2006, The Journal of chemical physics.

The role of core–valence electron correlation in gallium halides: a comparison of composite methods

N. DeYonker, S. A. Shah, Shesha A. Shah, 2014, Theoretical Chemistry Accounts.

Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands.

E. Heilweil, N. DeYonker, T. Bitterwolf, 2019, The journal of physical chemistry. B.

What a difference a decade has not made: the murky electronic structure of iron monocyanide (FeCN) and iron monoisocyanide (FeNC).

N. DeYonker, 2015, The journal of physical chemistry. A.

Computational s-block thermochemistry with the correlation consistent composite approach.

Nathan J. DeYonker, T. Cundari, N. DeYonker, 2007, The journal of physical chemistry. A.

Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline

Nathan J. DeYonker, T. Cundari, N. DeYonker, 2006 .

A transition state "trapped"? QM-cluster models of engineered threonyl-tRNA synthetase.

Qianyi Cheng, Nathan J DeYonker, Nathan J. DeYonker, 2018, Organic & biomolecular chemistry.

Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase

Qianyi Cheng, Nathan J DeYonker, Nathan J. DeYonker, 2020, J. Comput. Chem..

Platinum(II)-catalyzed cyclization sequence of aryl alkynes via C(sp3)-H activation: a DFT study.

C. Su, Cunyuan Zhao, Yanzhong Fan, 2012, The Journal of organic chemistry.

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules.

Nathan J. DeYonker, T. Cundari, N. DeYonker, 2008, Journal of chemical theory and computation.

Enabling Science Support for Better Decision-Making when Responding to Chemical Spills.

Nathan J DeYonker, Nathan J. DeYonker, Andrea M Dietrich, 2016, Journal of environmental quality.

Quantifying Inter-Residue Contacts through Interaction Energies

Thomas Summers, Baty P Daniel, Qianyi Cheng, 2019, J. Chem. Inf. Model..

Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation.

Patrick L. Holland, T. Cundari, S. DeBeer, 2010, Inorganic chemistry.

Neutral gas pressure dependence of ion-ion mutual neutralization rate constants using Landau-Zener theory coupled with trajectory simulations.

Nathan J. DeYonker, N. DeYonker, R. Gopalakrishnan, 2023, The Journal of chemical physics.