UNT Scholarly Works - 119 Matching Results
Search Results
- An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
- Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
- Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
- Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
- The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
- This article examines ground-state S-atoms generated by pulsed laser photolysis of OCS precursor, and monitored by time-resolved resonance fluorescence.
- What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
- This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
- Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
- This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
- The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
- This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
- A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
- This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
- Halogen Bonds: Benchmarks and Theoretical Analysis
- This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
- Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins
- This article describes the extraction of three-dimensional functional group patterns responsible for binding CO₂ from the few protein-CO₂ complexes that have been characterized by X-ray crystallography.
- Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand
- In this study, we describe reaction chemistry of the first nickel(II) complexes having a terminally bound imido ligand, (dtbpe)Ni=NR (R = 2,6-ⁱPr₂C₆H₃, 2,3,6-Me₃C₆H₂ (Mes), and Ad) with various small unsaturated molecules.
- Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
- This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
- Multireference Character for 4D Transition Metal-Containing Molecules
- This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
- Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
- This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
- Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
- This article reports a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P₂N₃⁻, to investigate the electronic structures of P₂N₃⁻ and its neutral P₂N₃˙ radical.
- Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
- Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
- Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
- Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
- Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
- Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
- Atmospheric chemistry of isopropyl formate and tert-butyl formate
- Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
- Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br
- Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
- Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
- Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.
- Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
- Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
- Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions
- Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
- Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
- Article on a computational study of the thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃.
- Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
- Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
- Oxidation of Reduced Sulfur Species: Carbon Disulfide
- Article on the oxidation of reduced sulfur species and carbon disulfide.
- C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time
- Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.
- Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide
- Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
- Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway
- Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.
- Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center
- Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.
- Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production
- Article discussing platinum(II)-catalyzed ethylene hydrophenylation and the influence of dipyridyl chelate ring size on catalyst activity and longevity.
- ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
- Article discussing ASPARTATE 458 of human glutathione synthetase.
- Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
- Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
- The Role of the Glycine Triad in Human Glutathione Synthetase
- Article discussing the role of the glycine triad in human glutathione synthetase.
- Valine 44 and Valine 45 of Human Glutiathione Sythetase are Key for Subunit Stability and Negative Cooperativity
- Article discussing Valine 44 and Valine 45 of human glutathione synthetase as the key for subunit stability and negative cooperativity.
- Carbon Dioxide Migration Pathways in Proteins
- Article discussing research on carbon dioxide migration pathways in proteins.
- Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
- This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
- Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
- This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
- Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)₂(CH₂SiMe₃)
- Article discussing variable pathways for oxygen atom insertion into metal-carbon bonds and the case of Cp*W(O)2(CH2SiMe3).
- Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
- Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
- Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation
- Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
- Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes
- Article discussing preparation and characterization of Ru(II) complexes.
- Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation
- Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
- Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity
- Article discussing Ptᴵᴵ-catalyzed ethylene hydrophenylation.
- Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that
- Article on developing indicators of the impact of scholarly communication and the technical challenges.
- Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
- Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
- Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
- This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
- CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
- Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
- Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds
- This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
- Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
- This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
- C-H Functionalization Reactivity of a Nickel-Imide
- This article discusses C-H functionalization reactivity of a Nickel-Imide.