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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.
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