Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4] (open access)

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]

This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date: October 31, 2018
Creator: Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type: Article
System: The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study (open access)

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar (open access)

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.
Object Type: Article
System: The UNT Digital Library
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure (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.
Object Type: Article
System: The UNT Digital Library
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of  P₂N₃˙ (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.
Object Type: Article
System: The UNT Digital Library
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene (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
Object Type: Article
System: The UNT Digital Library
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state (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.
Object Type: Article
System: The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules (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.
Object Type: Article
System: The UNT Digital Library
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (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.
Object Type: Article
System: The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol (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
Object Type: Article
System: The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M) (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
Object Type: Article
System: The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2 (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
Object Type: Article
System: The UNT Digital Library
Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand (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.
Object Type: Article
System: The UNT Digital Library

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
Object Type: Article
System: The UNT Digital Library

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.
Object Type: Article
System: The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺ (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: May 10, 2013
Creator: Schoendorff, George; South, Christopher & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study (open access)

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.
Date: June 5, 2013
Creator: Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity (open access)

Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity

Article discussing Ptᴵᴵ-catalyzed ethylene hydrophenylation.
Date: May 3, 2013
Creator: McKeown, Bradley A.; Gonzalez, Hector Emanuel; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type: Article
System: The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis (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.
Object Type: Article
System: The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? (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: February 8, 2013
Creator: Martin, Jan M. L.
Object Type: Article
System: The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule (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: December 21, 2012
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type: Article
System: The UNT Digital Library
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes (open access)

Selective Extraction of N₂ from Air by Diarylimine Iron Complexes

This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Date: January 30, 2013
Creator: Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂ (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.
Object Type: Article
System: The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for  a Methane Complex Intermediate (open access)

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.
Date: January 11, 2013
Creator: Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library