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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2010-2019
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Date: 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Contributing Partner: UNT College of Arts and Sciences
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

Date: 2010
Creator: Mei, Donghai; Du, Jincheng & Neurock, Matthew
Description: This article discusses first-principles-based kinetic Monte Carlo simulation of Nitric Oxide reduction.
Contributing Partner: UNT College of Arts and Sciences
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

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

Date: 2010
Creator: Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R., 1964-; DeBeer, Serena 1973-; Bill, E. (Eckhard), 1953- et al.
Description: Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
Contributing Partner: UNT College of Arts and Sciences
Solubility of Phenanthrene in Binary Mixtures of C1-C4 Alcohols at 298.2 K

Solubility of Phenanthrene in Binary Mixtures of C1-C4 Alcohols at 298.2 K

Date: January 14, 2010
Creator: Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Description: Article on the solubility of phenanthrene in binary mixtures of C1-C4 alcohols at 298.2 K.
Contributing Partner: UNT College of Arts and Sciences
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Description: This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Contributing Partner: UNT College of Arts and Sciences
Development of Abraham model correlations for solvation characteristics of secondary and branched alcohols

Development of Abraham model correlations for solvation characteristics of secondary and branched alcohols

Date: January 25, 2010
Creator: Sprunger, Laura M.; Achi, Sai S.; Pointer, Racheal; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses the development of Abraham model correlations for solvation characteristics of secondary and branched alcohols.
Contributing Partner: UNT College of Arts and Sciences
Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients

Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients

Date: January 25, 2010
Creator: Sprunger, Laura M.; Achi, Sai S.; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Description: This article discusses the development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients.
Contributing Partner: UNT College of Arts and Sciences
Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases

Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases

Date: January 25, 2010
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Description: Article on equations for the transfer of neutral molecules and ionic species from water to organic phases.
Contributing Partner: UNT College of Arts and Sciences
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Date: February 12, 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Contributing Partner: UNT College of Arts and Sciences
The Biological and Toxicological Activity of Gases and Vapors

The Biological and Toxicological Activity of Gases and Vapors

Date: March 2010
Creator: Abraham, M. H. (Michael H.); Sánchez-Moreno, Ricardo; Gil-Lostes, Javier; Acree, William E. (William Eugene); Cometto-Muñiz, J. Enrique & Cain, William S.
Description: Article discussing research on the biological and toxicological activity of gases and vapors.
Contributing Partner: UNT College of Arts and Sciences
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites

Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites

Date: March 11, 2010
Creator: Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Contributing Partner: UNT College of Arts and Sciences
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt

Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt

Date: March 11, 2010
Creator: Webb, Joanna R.; Pierpont, Aaron W.; Munro-Leighton, Colleen; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Boyle, Paul D.
Description: This article discusses the net hydrogenation of Pt-NHPh bond catalyzed by elemental Pt.
Contributing Partner: UNT College of Arts and Sciences
Study of Ether-, Alcohol-, or Cyano-Functionalized Ionic Liquids Using Inverse Gas Chromatography

Study of Ether-, Alcohol-, or Cyano-Functionalized Ionic Liquids Using Inverse Gas Chromatography

Date: March 11, 2010
Creator: Revelli, Anne-Laure; Mutelet, Fabrice; Jaubert, Jean-Noël; Garcia-Martinez, Marina; Sprunger, Laura M.; Acree, William E. (William Eugene) et al.
Description: This article discusses the study of ether-, alcohol, or cyano-functionalized ionic liquids using inverse gas chromatography.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: Madam Curie

Rediscovery of the Elements: Madam Curie

Date: Spring 2010
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Article describing the career of Marie Curie and the discovery of polonium and radium. Tourist information regarding the areas where the Curies were most active are included.
Contributing Partner: UNT College of Arts and Sciences
Youth in Apuseni Mountains, Romania, Near the Discovery Site of Tellurium

Youth in Apuseni Mountains, Romania, Near the Discovery Site of Tellurium

Date: Spring 2010
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Front cover of the Spring 2010 issue of The Hexagon, featuring an adolescent boy wearing a sweater, corduroy pants, and boots while holding a lamb across his shoulders. He looks at the camera while standing in a bare patch of earth with grass and fallen branches behind him. To his left appear three round pictures relating to this issue's articles. The inside cover contains a table of contents, staff listings, and an editorial.
Contributing Partner: UNT College of Arts and Sciences
Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)

Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)

Date: April 9, 2010
Creator: Jayasekera, Thushari; Kong, Byoung Don; Kim, Ki Wook & Buongiorno Nardelli, Marco
Description: Article on band engineering and magnetic doping of epitaxial graphene on SiC (0001).
Contributing Partner: UNT College of Arts and Sciences
Solute Descriptors for Phenoxide Anions and Their Use to Establish Correlations of Rates of Reaction of Anions with Iodomethane

Solute Descriptors for Phenoxide Anions and Their Use to Establish Correlations of Rates of Reaction of Anions with Iodomethane

Date: April 9, 2010
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Description: Article on solute descriptors for phenoxide anions and their use to establish correlations of rates of reaction of anions with iodomethane.
Contributing Partner: UNT College of Arts and Sciences
[Review] Computational Inorganic and Bioinorganic Chemistry

[Review] Computational Inorganic and Bioinorganic Chemistry

Date: April 28, 2010
Creator: Cundari, Thomas R., 1964-
Description: This article reviews the book "Computational Inorganic and Bioinorganic Chemistry," edited by Edward I. Solomon, Robert A. Scott, and R. Bruce King.
Contributing Partner: UNT College of Arts and Sciences
Solubility of Anthracene in Binary and Ternary Mixtures of Cyclohexanone, Ethyl Acetate, and Methanol at 298.2 K

Solubility of Anthracene in Binary and Ternary Mixtures of Cyclohexanone, Ethyl Acetate, and Methanol at 298.2 K

Date: May 10, 2010
Creator: Jouyban, Abolghasem; Manzoori, Jamshid L.; Panahi-Azar, Vahid; Soleymani, Jafar; Fakhree, Mohammad Amin Abolghassemi; Shayanfar, Ali et al.
Description: This article discusses the solubility of anthracene in binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol at 298.2 K.
Contributing Partner: UNT College of Arts and Sciences
Solubility of Phenanthrene in Ternary Mixtures of C1-C4 Alcohols at 298.2 K

Solubility of Phenanthrene in Ternary Mixtures of C1-C4 Alcohols at 298.2 K

Date: May 21, 2010
Creator: Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Description: This article discusses the solubility of phenanthrene in ternary mixtures of C1-C4 alcohols at 298.2 K.
Contributing Partner: UNT College of Arts and Sciences
Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures

Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures

Date: May 27, 2010
Creator: Zhang, Xue; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.
Contributing Partner: UNT College of Arts and Sciences
Atmospheric chemistry of isopropyl formate and tert-butyl formate

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Date: August 21, 2009
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.
Description: Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
Contributing Partner: UNT College of Arts and Sciences
Foucault's Pendulum

Foucault's Pendulum

Date: Summer 2010
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Front cover of the Summer 2010 issue of The Hexagon featuring Foucault's pendulum in the Panthéon of Paris, France. A large weight hangs from the ceiling over a circular table with degrees written onto its surface. A round fence with hash marks and numbers surrounds the display. Columns and a raised statue of men are visible in the background. The inside cover features a table of contents, staff list, an editorial, and a description of the front cover.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: Rutherford and Radon

Rediscovery of the Elements: Rutherford and Radon

Date: Summer 2010
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Article describing the history of the discovery of radon. Tourist information is included for areas significant to radon and its discoverers.
Contributing Partner: UNT College of Arts and Sciences
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