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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.
Item Type: Article
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.
Item Type: Article
Partner: UNT College of Arts and Sciences

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

Description: This article discusses the introduction of an Application Program Interface (API) following REST principles for the AFLOWLIB.org materials data repositories consortium.
Date: July 24, 2014
Creator: Taylor, Richard H.; Rose, Frisco; Toher, Cormac; Levy, Ohad; Yang, Kesong; Buongiorno Nardelli, Marco et al.
Item Type: Article
Partner: UNT College of Engineering

Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II) Complexes: Unimolecular Square-Planar to Square-Planar Rotation around Nickel(II)

Description: This article reports the synthesis, characterization, and solution dynamics of the novel nickel(II) complexes (dimethylbis(2-pyridyl)borate)(triphenylphosphine)nickel(II) chloride (4) and (dimethylbis(2-pyridyl)borate)nickel(II) acetylacetonate (6).
Date: April 7, 2014
Creator: Celaje, Jeff A.; Pennington-Boggio, Megan K.; Flaig, Robinson W.; Richmond, Michael G. & Williams, Travis J.
Item Type: Article
Partner: UNT College of Arts and Sciences

Using Paired Depth Interviews to Collect Qualitative Data

Description: This article defines and describes paired depth interviews, discusses conceptualizations of paired depth interviews using Roulston's framework, delineates the strengths and limitations of paired depth interviews, and provides examples of paired depth interviews utilized in helping professions.
Date: September 5, 2016
Creator: Wilson, Angela K.; Onwuegbuzie, Anthony J. & Manning, LaShondra P.
Item Type: Article
Partner: UNT College of Arts and Sciences

trans-Dichloridotetrapyrazine-ruthenium(II) dichloromethane disolvate

Description: In the title compound, [RuCl₂(C₄H₄N₂)₄]·2CH₂Cl₂, the Ruᴵᴵ atom occupies a position of 222 symmetry and the C atom of the solvent molecule occupies a site with twofold symmetry.
Date: August 14, 2012
Creator: Nesterov, Vladimir N.; Khan, Wajiha; Rangel, Alexandra E. & Smucker, Bradley W.
Item Type: Article
Partner: UNT College of Arts and Sciences

[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate

Description: In the title complex, [Zn(C₄₈H₃₆N₄)]·CH₂Cl₂, the Znᴵᴵ atom lies on an inversion center and the dichloromethane solvent molecule is disordered around an inversion center.
Date: May 26, 2010
Creator: McGill, Sean; Nesterov, Vladimir N. & Gould, Stephanie L.
Item Type: Article
Partner: UNT College of Arts and Sciences

3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one

Description: In the title molecule, C₂₀H₁₇Cl₂NO, the central heterocyclic ring adopts a flattened boat conformation.
Date: February 23, 2011
Creator: Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Item Type: Article
Partner: UNT College of Arts and Sciences

Further Numerical Analyses on the Solubility of Sulfapyridine in Ethanol + Water Mixtures

Description: This article aims to correlate the solubility of sulfapyridine and sulfadiazine in ethanol + water mixtures by means of the Jouyban-Acree model, and to evaluate the preferential solvation of sulfapyridine in these mixtures by using the inverse Kirkwood-Buff integrals.
Date: September 30, 2016
Creator: Delgado, Daniel R.; Peña, María Á.; Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Item Type: Article
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.
Item Type: Article
Partner: UNT College of Arts and Sciences

1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one

Description: The title compound, C₂₆H₂₁Cl₂NO, crystallizes with two symmetry-independent molecules in the asymmetric unit.
Date: May 16, 2011
Creator: Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Item Type: Article
Partner: UNT College of Arts and Sciences

Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Date: November 4, 2015
Creator: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
Item Type: Article
Partner: UNT College of Arts and Sciences

Surface core-level binding energy shifts for MgO(100)

Description: This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
Date: July 29, 2014
Creator: Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin et al.
Item Type: Article
Partner: UNT College of Arts and Sciences

Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point

Description: This paper investigates the synthesis of Ag NCs in Si(100) substrate by implanting multiple energies and fluences of Ag ions and subsequent thermal annealing.
Date: April 2, 2014
Creator: Dhoubhadel, Mangal; Rout, Bibhudutta; Lakshantha, Wickramaarachchige J.; Das, Sushanta K.; D'Souza, Francis; Glass, Gary A. et al.
Item Type: Paper
Partner: UNT College of Arts and Sciences

Chloring e6 Sensitized Photovoltaic Cells: Effect of Co-Adsorbents on Cell Performance, Charge Transfer Resistance, and Charge Recombination Dynamics

Description: This article investigates the effect of dye-aggregation-preventing co-adsorbents, cholic acid and deoxycholic acid, on the performance of dye-sensitized solar cells constructed using a metal-free sensitizer, chlorin e6 adsorbed onto TiO₂ surface.
Date: June 17, 2015
Creator: Lightbourne, Sherard K.S.; Gobeze, Habtom B.; Subbaiyan, Navaneetha K. & D'Souza, Francis
Item Type: Article
Partner: UNT College of Arts and Sciences

Comments Concerning Solvent Effects on Chemical Processes. Part 7. Quantitative Description of the Composition Dependence of the Solvent Polarity Measure ET(30) in Binary Aqueous-Organic Solvent Mixtures

Description: This article critically examines a two-step solvational model for mathematically describing the spectral properties of the DImroth-Reichardt betaine dye ET in binary aqueous-organic solvent mixures.
Date: November 7, 1994
Creator: Acree, William E. (William Eugene); Powell, Joyce R. & Tucker, Sheryl A. (Sheryl Ann)
Item Type: Article
Partner: UNT College of Arts and Sciences