List of works - Nathan J DeYonker

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

scientific article

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

scientific article published on 16 February 2009

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

scientific article published on 01 December 2011

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

scientific article published on 01 June 2018

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

scientific article published on 01 August 2006

Accurate thermochemistry for transition metal complexes from first-principles calculations

scientific article published on 01 July 2009

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

scientific article published on 23 April 2020

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

scientific article published in June 2005

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

scientific article published on 01 February 2008

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

scientific article published on 22 July 2011

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

scientific article published on 12 December 2016

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

scientific article published on 3 October 2007

Correction to "What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC)"

scientific article published on 15 January 2015

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

scientific article published on 14 February 2011

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

scientific article

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

scientific article published on 26 April 2012

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

scientific article published on September 2016

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

scientific article

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

scientific article published on 12 September 2016

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

scientific article published on 01 January 2008

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

scientific article published on 18 September 2019

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

scientific article published on 14 April 2012

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

scientific article published on 01 April 2013

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

scientific article published on March 2004

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

scientific article published on 05 December 2013

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

scientific article

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

scientific article published on 18 January 2012

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

scientific article published on 01 October 2007

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

scientific article published on 5 September 2013

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

scientific article published on 01 June 2012

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

scientific article published on 08 August 2019

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

scientific article published on 11 July 2012

Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

scientific article published on 13 June 2012

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

scientific article

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

scientific article published on 08 November 2018

Quantifying Inter-Residue Contacts through Interaction Energies

scientific article published on 06 December 2019

Quantitative computational thermochemistry of transition metal species

scientific article published on 15 May 2007

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

scientific article published on 17 August 2018

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

scientific article published in January 2009

Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals

scientific article published on 24 December 2020

Synthesis and Characterization of Heterobimetallic Iridium-Aluminum and Rhodium-Aluminum Complexes.

scientific article published on 22 January 2018

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

scientific article published on 11 September 2020

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

scientific article published on 06 October 2007

Taming the low-lying electronic states of FeH ⬇️

scientific article published on December 21, 2012

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

scientific article

The extremely flat torsional potential energy surface of oxalyl chloride.

scientific article published in June 2005

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

scientific article published on 01 July 2005

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

scientific article published on 01 July 2020

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

scientific article published on 01 June 2019

Toward accurate theoretical thermochemistry of first row transition metal complexes.

scientific article published on 14 December 2011

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

scientific article published in December 2017

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

scientific article published on 26 December 2014

List of works by Nathan J DeYonker

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

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

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

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

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

Accurate thermochemistry for transition metal complexes from first-principles calculations

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

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

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

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

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

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

Correction to "What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC)"

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

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

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

Quantifying Inter-Residue Contacts through Interaction Energies

Quantitative computational thermochemistry of transition metal species

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

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

Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals

Synthesis and Characterization of Heterobimetallic Iridium-Aluminum and Rhodium-Aluminum Complexes.

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

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

Taming the low-lying electronic states of FeH ⬇️

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

The extremely flat torsional potential energy surface of oxalyl chloride.

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

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

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

Toward accurate theoretical thermochemistry of first row transition metal complexes.

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

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