UNT College of Arts and Sciences - 52 Matching Results

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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.

Date: November 9, 2016

Creator: Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.

Item Type: Article

open access

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.

Date: August 29, 2016

Creator: Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.

Item Type: Article

open access

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.

Date: January 25, 2016

Creator: Thompson, Kristopher; Gao, Yide & Marshall, Paul

Item Type: Article

open access

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.

Date: March 1, 2013

Creator: Martin, Jan M. L.

Item Type: Article

open access

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.

Date: November 22, 2011

Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.

Item Type: Article

open access

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.

Date: February 4, 2013

Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.

Item Type: Article

open access

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.

Date: September 19, 2013

Creator: Schoendorff, George; South, Christopher & Wilson, Angela K.

Item Type: Article

open access

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.

Date: March 1, 2013

Creator: Kozuch, Sebastian & Martin, Jan M. L.

Item Type: Article

open access

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.

Date: December 1, 2014

Creator: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R., 1964- & Hillhouse, Gregory L.

Item Type: Article

open access

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.

Date: May 22, 2015

Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.

Item Type: Article

open access

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.

Date: October 14, 2015

Creator: Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.

Item Type: Article

open access

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.

Date: November 2, 2015

Creator: Hrovat, David A.; Hou, Gao-Lei; Chen, Bo; Wang, Xue-Bin & Borden, Weston T.

Item Type: Article

open access

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.

Date: April 5, 2016

Creator: Hou, Gao-Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston T. et al.

Item Type: Article

open access

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.

Date: April 14, 2015

Creator: Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul

Item Type: Article

open access

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).

Date: January 27, 2015

Creator: Glarborg, Peter; Marshall, Paul & Troe, Jürgen

Item Type: Article

open access

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.

Date: January 22, 2015

Creator: Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter

Item Type: Article

open access

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.

Date: June 9, 2010

Creator: Pimentel, Andre Silva; Tyndall, Geoffrey S. (Geoffrey Stuart) 1955-; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads Peter et al.

Item Type: Article

open access

Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br

Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.

Date: January 23, 2012

Creator: Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul

Item Type: Article

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.

Date: November 7, 2014

Creator: Alecu, I. M. & Marshall, Paul

Item Type: Article

open access

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.

Date: January 11, 2013

Creator: Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.

Item Type: Article

Oxidation of Reduced Sulfur Species: Carbon Disulfide

Article on the oxidation of reduced sulfur species and carbon disulfide.

Date: August 4, 2014

Creator: Glarborg, Peter; Halaburt, Birgitte; Marshall, Paul; Guillory, Adrian; Troe, Jürgen; Thellefsen, Morten et al.

Item Type: Article

open access

ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Article discussing ASPARTATE 458 of human glutathione synthetase.

Date: August 5, 2011

Creator: Brown, Teresa R.; Drummond, Michael L.; Barelier, Sarah; Crutchfield, Amanda S.; Dinescu, Adriana; Slavens, Kerri D. et al.

Item Type: Article

open access

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.

Date: June 4, 2010

Creator: Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R., 1964-; DeBeer, Serena 1973-; Bill, E. (Eckhard), 1953- et al.

Item Type: Article

open access

The Role of the Glycine Triad in Human Glutathione Synthetase

Article discussing the role of the glycine triad in human glutathione synthetase.

Date: October 1, 2010

Creator: Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R., 1964- & Anderson, Mary E.

Item Type: Article

UNT College of Arts and Sciences - 52 Matching Results

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An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar

Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺

Halogen Bonds: Benchmarks and Theoretical Analysis

Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

Multireference Character for 4D Transition Metal-Containing Molecules

Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state

Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙

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)

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br

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

Oxidation of Reduced Sulfur Species: Carbon Disulfide

ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

The Role of the Glycine Triad in Human Glutathione Synthetase