135 Matching Results

Search Results

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

Description: 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. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

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

Description: 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.
Partner: UNT College of Arts and Sciences

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: 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: June 17, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe₃(CO)₇(μ-edt)₂] and Phosphine Derivatives [Fe₃(CO)₇−ₓ(PPh₃)ₓ(μ-edt)₂] (x = 1, 2) and [Fe₃(CO)₅(κ²‑diphosphine)(μ- edt)₂] as Proton Reduction Catalysts

Description: This article describes the preparation and structural characterization of the mixed-valence triiron complexes.
Date: July 15, 2013
Creator: Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G.; Basak-Modi, Sucharita; Holt, Katherine B.; Kabir, Shariff E. et al.
Partner: UNT College of Arts and Sciences

Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins

Description: 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.
Date: October 5, 2009
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R.
Partner: UNT College of Arts and Sciences

Ammonia oxidation at high pressure and intermediate temperatures

Description: This article describes ammonia oxidation experiments conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K.
Date: January 11, 2016
Creator: Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Marshall, Paul & Glarborg, Peter
Partner: UNT College of Arts and Sciences

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Description: This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date: April 26, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Partner: UNT College of Arts and Sciences

Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Description: This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Date: March 9, 2017
Creator: Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
Partner: UNT College of Arts and Sciences

University of North Texas President's Annual Report, 2008

Description: Annual report for the University of North Texas (UNT) includes an overview of research, programs of study, and accomplishments of university departments as well as statistical breakdowns of enrollment, fiscal expenditures, and other operational information.
Date: 2009
Creator: University of North Texas. Division of University Relations, Communications and Marketing.
Partner: UNT Libraries Special Collections

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

Description: 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.
Partner: UNT College of Arts and Sciences

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

Description: 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. & Hillhouse, Gregory L.
Partner: UNT College of Arts and Sciences

Multireference Character for 4d Transition Metal-Containing Molecules

Description: 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.
Partner: UNT College of Arts and Sciences

Negative ion photoelectron spectroscopy of P₂N₃⁻: electron affinity and electronic structures of P₂N₃˙

Description: 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.
Partner: UNT College of Arts and Sciences

The Reaction Kinetics of Amino Radicals with Sulfur Dioxide

Description: Abstract: Application of the laser photolysis–laser-induced fluorescence method to the reaction NH2 + SO2 in argon bath gas yields pressure-dependent, third-order kinetics which may be summarized as 𝑘 = (1.49 ± 0.15) × 10^−31 (𝑇/298 K) − 0.83 cm^6 molecule^−2 s^−1 over 292 – 555 K, where the uncertainty is the 95% confidence interval and includes possible systematic errors.The quenching of vibrationally excited NH2 is consistent with a high-pressure limit for NH2 + SO2 of (1.62 ± 0.25) × 10^−11 cm^3 molecule^−1 s^−1 over the temperature range 295–505 K, where again the 95% confidence interval is shown. Abinitio analysis yields a H2N – SO2 dissociation enthalpy of 73.5 kJmol−1, and comparison with RRKM theory and the exponential down model for energy transfer yields ⟨Δ𝐸⟩down = 350 cm^−1 for Ar at room temperature.
Date: April 29, 2015
Creator: Gao, Yide; Glarborg, Peter & Marshall, Paul
Partner: UNT College of Arts and Sciences