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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
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
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