List of works - David A. Dixon

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

scientific article published on 26 March 2020

Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material.

scientific article published on 21 February 2017

Acidity of M(VI)O2(OH)2 for M = Group 6, 16, and U as Central Atoms.

scientific article published on 11 January 2017

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium

scientific article published on 26 September 2019

Benchmark-Quality Atomization Energies for BeH and BeH2.

scientific article published on 19 January 2017

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

scientific article published on 26 September 2017

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

scientific article published on 10 April 2018

Crystallographic evidence of Watson-Crick connectivity in the base pair of anionic adenine with thymine

scientific article published on 17 July 2020

Dehydration of UO2Cl2·3H2O and Nd(NO3)3·6H2O with a Soft Donor Ligand and Comparison of Their Interactions through X-ray Diffraction and Theoretical Investigation

scientific article published on 10 February 2020

Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

scientific article published on 23 February 2018

Die entscheidende Rolle von Sb₂F₁₀ bei der chemischen Synthese von F₂

scientific article published on 22 August 2023

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

scientific article published on 16 January 2019

Electronic Structures of Small (RuO2)n (n = 1-4) Nanoclusters and Their Anions and the Hydrolysis Reactions with Water.

scientific article published on 12 September 2017

Elucidation of Bottom-Up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters

scientific article published on 08 April 2020

Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers.

scientific article published on 14 February 2017

Energetics of CO2- in Aqueous Solution

scientific article published on 04 February 2019

Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides

scientific article published on 14 January 2019

Experimental and Computational Study of the Structure, Steric Properties, and Binding Equilibria of Neopentylphosphine Palladium Complexes

scientific article published on 09 April 2020

Formation and Characterization of Homoleptic Thorium Isocyanide Complexes.

scientific article

Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices

scientific article published on 11 September 2019

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium

scientific article

Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f "Lanthanyl"

scientific article published on 22 October 2020

Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules

scientific article published on 15 July 2019

Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon

scientific article published on 19 September 2017

Infrared spectra of H2ThS and H2US in noble gas matrixes: enhanced H-An-S covalent bonding

scientific article

Infrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands

scientific article

Laser-Ablated U Atom Reactions with (CN)2 to Form UNC, U(NC)2, and U(NC)4: Matrix Infrared Spectra and Quantum Chemical Calculations

scientific article published on 20 December 2017

Matrix infrared spectra and theoretical studies of thorium oxide species: ThOx and Th2Oy

scientific article

Matrix infrared spectroscopic and computational investigations of the lanthanide-methylene complexes CH2LnF2 with single Ln-C bonds

scientific article

Matrix infrared spectroscopic and electronic structure investigations of the lanthanide metal atom-methyl fluoride reaction products CH3-LnF and CH2-LnHF: the formation of single carbon-lanthanide metal bonds

scientific article

Mechanistic Study of Enhanced Protonation by Chromium(III) in Electrospray Ionization: A Superacid Bound to a Peptide

scientific article published on 31 December 2019

Methane to methanol conversion induced by thorium oxide through the CH3Th(O)H intermediate in solid argon

scientific article

Monomeric and Trimeric Thorium Chlorides Isolated from Acidic Aqueous Solution

scientific article published on 29 July 2019

Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations

scientific article published on 03 March 2020

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

scientific article published on 01 November 2020

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3

scientific article published on 05 February 2019

Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SOx with H2O and H2S

scientific article published on 06 November 2019

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.

scientific article published on 12 January 2017

Prediction of Structures and Atomization Energies of Coinage Metals, (M)n, n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy

scientific article published on 20 February 2020

Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations

scientific article

Properties of Lanthanide Hydroxide Molecules Produced in Reactions of Lanthanide Atoms with H2O2 and H2 + O2 Mixtures: Roles of the +I, +II, +III, and +IV Oxidation States

scientific article

Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations

scientific article

Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phases

scientific article published on 13 February 2020

Reaction of CO2 with Groups 4 and 6 Transition Metal Oxide Clusters.

scientific article

Reaction of CO2 with UO3 Nanoclusters.

scientific article

Reaction of Laser-Ablated Uranium and Thorium Atoms with H2Se: A Rare Example of Selenium Multiple Bonding

scientific article

Reaction of NO2 with Groups IV and VI Transition Metal Oxide Clusters

scientific article published on 21 October 2020

Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state.

scientific article published on 17 December 2013

Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon

scientific article

Reactions of late lanthanide metal atoms and methanol in solid argon: a matrix isolation infrared spectroscopic and theoretical study

scientific article

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

scientific article published on 12 October 2017

Role of N-Heterocyclic Carbenes as Ligands in Iridium Carbonyl Clusters

scientific article published on 9 June 2017

Spectroscopic Characterization of μ-η1:η1-Peroxo Ligands Formed by Reaction of Dioxygen with Electron-Rich Iridium Clusters

scientific article published on 22 October 2019

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

scientific article published on 14 December 2017

Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State

scientific article

Synthesis of 1H-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides

scientific article published on 24 October 2019

Synthesis, Structural Characterization, and Coordination Chemistry of (Trineopentylphosphine)palladium(aryl)bromide Dimer Complexes ([(Np3P)Pd(Ar)Br]2)

scientific article published on 25 September 2019

Th2O-, Th2Au-, and Th2AuO1,2- Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding

scientific article published on 16 December 2020

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes.

scientific article published on 19 April 2017

Thermodynamic Acidity Studies of 6,6'-Dihydroxy-2,2'-bipyridine: A Combined Experimental and Computational Approach.

scientific article published on 31 January 2018

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

scientific article published on 19 February 2020

Thorium and Uranium Hydride Phosphorus and Arsenic Bearing Molecules with Single and Double Actinide-Pnictogen and Bridged Agostic Hydrogen Bonds

scientific article

Thorium fluorides ThF, ThF2, ThF3, ThF4, ThF3(F2), and ThF5- characterized by infrared spectra in solid argon and electronic structure and vibrational frequency calculations

scientific article

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2.

scientific article

Tungsten Hydride Phosphorus- and Arsenic-Bearing Molecules with Double and Triple W-P and W-As Bonds

Uranium(IV) Chloride Complexes: UCl62- and an Unprecedented U(H2O)4Cl4 Structural Unit.

scientific article published on 31 July 2017

Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films

scientific article published on 20 August 2018

List of works by David A. Dixon

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material.

Acidity of M(VI)O2(OH)2 for M = Group 6, 16, and U as Central Atoms.

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium

Benchmark-Quality Atomization Energies for BeH and BeH2.

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

Crystallographic evidence of Watson-Crick connectivity in the base pair of anionic adenine with thymine

Dehydration of UO2Cl2·3H2O and Nd(NO3)3·6H2O with a Soft Donor Ligand and Comparison of Their Interactions through X-ray Diffraction and Theoretical Investigation

Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

Die entscheidende Rolle von Sb₂F₁₀ bei der chemischen Synthese von F₂

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

Electronic Structures of Small (RuO2)n (n = 1-4) Nanoclusters and Their Anions and the Hydrolysis Reactions with Water.

Elucidation of Bottom-Up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters

Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers.

Energetics of CO2- in Aqueous Solution

Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides

Experimental and Computational Study of the Structure, Steric Properties, and Binding Equilibria of Neopentylphosphine Palladium Complexes

Formation and Characterization of Homoleptic Thorium Isocyanide Complexes.

Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium

Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f "Lanthanyl"

Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules

Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon

Infrared spectra of H2ThS and H2US in noble gas matrixes: enhanced H-An-S covalent bonding

Infrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands

Laser-Ablated U Atom Reactions with (CN)2 to Form UNC, U(NC)2, and U(NC)4: Matrix Infrared Spectra and Quantum Chemical Calculations

Matrix infrared spectra and theoretical studies of thorium oxide species: ThOx and Th2Oy

Matrix infrared spectroscopic and computational investigations of the lanthanide-methylene complexes CH2LnF2 with single Ln-C bonds

Matrix infrared spectroscopic and electronic structure investigations of the lanthanide metal atom-methyl fluoride reaction products CH3-LnF and CH2-LnHF: the formation of single carbon-lanthanide metal bonds

Mechanistic Study of Enhanced Protonation by Chromium(III) in Electrospray Ionization: A Superacid Bound to a Peptide

Methane to methanol conversion induced by thorium oxide through the CH3Th(O)H intermediate in solid argon

Monomeric and Trimeric Thorium Chlorides Isolated from Acidic Aqueous Solution

Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3

Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SOx with H2O and H2S

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.

Prediction of Structures and Atomization Energies of Coinage Metals, (M)n, n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy

Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations

Properties of Lanthanide Hydroxide Molecules Produced in Reactions of Lanthanide Atoms with H2O2 and H2 + O2 Mixtures: Roles of the +I, +II, +III, and +IV Oxidation States

Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations

Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phases

Reaction of CO2 with Groups 4 and 6 Transition Metal Oxide Clusters.

Reaction of CO2 with UO3 Nanoclusters.

Reaction of Laser-Ablated Uranium and Thorium Atoms with H2Se: A Rare Example of Selenium Multiple Bonding

Reaction of NO2 with Groups IV and VI Transition Metal Oxide Clusters

Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state.

Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon

Reactions of late lanthanide metal atoms and methanol in solid argon: a matrix isolation infrared spectroscopic and theoretical study

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

Role of N-Heterocyclic Carbenes as Ligands in Iridium Carbonyl Clusters

Spectroscopic Characterization of μ-η1:η1-Peroxo Ligands Formed by Reaction of Dioxygen with Electron-Rich Iridium Clusters

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State

Synthesis of 1H-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides

Synthesis, Structural Characterization, and Coordination Chemistry of (Trineopentylphosphine)palladium(aryl)bromide Dimer Complexes ([(Np3P)Pd(Ar)Br]2)

Th<sub>2</sub>O<sup>-</sup>, Th<sub>2</sub>Au<sup>-</sup>, and Th<sub>2</sub>AuO<sub>1,2</sub><sup>-</sup> Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes.

Thermodynamic Acidity Studies of 6,6'-Dihydroxy-2,2'-bipyridine: A Combined Experimental and Computational Approach.

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

Thorium and Uranium Hydride Phosphorus and Arsenic Bearing Molecules with Single and Double Actinide-Pnictogen and Bridged Agostic Hydrogen Bonds

Thorium fluorides ThF, ThF2, ThF3, ThF4, ThF3(F2), and ThF5- characterized by infrared spectra in solid argon and electronic structure and vibrational frequency calculations

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2.

Tungsten Hydride Phosphorus- and Arsenic-Bearing Molecules with Double and Triple W-P and W-As Bonds

Uranium(IV) Chloride Complexes: UCl62- and an Unprecedented U(H2O)4Cl4 Structural Unit.

Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films