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Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 2. C11-C192.

This article updates the second part of a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Date: March 8, 2017
Creator: Acree, William E. (William Eugene) & Chickos, James S.
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
Carbon Dioxide Migration Pathways in Proteins (open access)

Carbon Dioxide Migration Pathways in Proteins

Article discussing research on carbon dioxide migration pathways in proteins.
Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents (open access)

IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents

Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in neat organic solvents.
Date: March 4, 2013
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction (open access)

Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction …
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Object Type: Article
System: The UNT Digital Library
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt (open access)

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

This article discusses the net hydrogenation of Pt-NHPh bond 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.
Object Type: Article
System: The UNT Digital Library
Comment on "Measurement and Correlation of Solubilities of (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid in Different Pure Solvents and Binary Mixtures of Water + (Ethanol, Methanol, or Glycol)" (open access)

Comment on "Measurement and Correlation of Solubilities of (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid in Different Pure Solvents and Binary Mixtures of Water + (Ethanol, Methanol, or Glycol)"

Article commenting on an article titled, "Measurement and correlation of solubilities of (Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid in different pure solvents and binary mixtures of water + (ethanol, methanol, or glycol)," published in March 2011.
Date: March 7, 2012
Creator: Jouyban, Abolghasem; Fakhree, Mohammad Amin Abolghassemi & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments on "Role of Anions (Tetrafluoroborate, Perchlorate) of Tetrabutylammonium Salts in Determining Solvation Effects Prevailing in Industrially Essential Solvents Probed by Conductance and FT-IR Spectra" (open access)

Comments on "Role of Anions (Tetrafluoroborate, Perchlorate) of Tetrabutylammonium Salts in Determining Solvation Effects Prevailing in Industrially Essential Solvents Probed by Conductance and FT-IR Spectra"

Article commenting on "Role of Anions (tetrafluoroborate, perchlorate) of tetrabutylammonium salts in determining solvation effects prevailing in industrially essential solvents probed by conductance and FT-IR spectra.
Date: March 7, 2014
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility of Anthracene and Phenanthrene in Ethanol + 2,2,4-Trimethylpentane Mixtures at Different Temperatures (open access)

Solubility of Anthracene and Phenanthrene in Ethanol + 2,2,4-Trimethylpentane Mixtures at Different Temperatures

This article discusses the solubility of anthracene and phenanthrene in ethanol + 2,2,4-trimethylpentane mixtures at different temperatures.
Date: March 10, 2011
Creator: Shayanfar, Ali; Eghrary, Shadi H.; Sardari, Faroukh; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library
Study of Ether-, Alcohol-, or Cyano-Functionalized Ionic Liquids Using Inverse Gas Chromatography (open access)

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

This article discusses the 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.
Object Type: Article
System: The UNT Digital Library
Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes (open access)

Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes

Article discussing preparation and characterization of Ru(II) complexes.
Date: March 27, 2012
Creator: Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Sabat, Michal & Myers, William H.
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?

Article describes study in which researchers mapped the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date: March 28, 2013
Creator: Martin, Jan M. L.
Object Type: Article
System: The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites (open access)

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

Article on a 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.
Object Type: Article
System: The UNT Digital Library
Multimodal switching of a redox-active macrocycle (open access)

Multimodal switching of a redox-active macrocycle

This article looks at molecules that can exist in multiple states with the possibility of toggling between those states based on different stimuli. They have potential for use in molecular switching or sensing applications. The coupling of two different oxidation states with two different charge-transfer states within one macrocyclic scaffold delivers up to five different optical outputs. This molecular switching manifold exploits intramolecular coupling of multiple redox active substituents within a single molecule.
Date: March 1, 2019
Creator: Payne, Daniel T.; Webre, W. A.; Matsushita, Yoshitaka; Zhu, Nianyong; Futera, Zdeněk; Labuta, J. et al.
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
Rate Constant and Thermochemistry for K + O2 + N2 = KO2 + N2 (open access)

Rate Constant and Thermochemistry for K + O2 + N2 = KO2 + N2

This article discusses rate constant and thermochemistry for K + O2 + N2 = KO2 + N2.
Date: March 31, 2015
Creator: Sorvajärvi, Tapio; Viljanen, Jan; Toivonen, Juha; Marshall, Paul & Glarborg, Peter
Object Type: Article
System: The UNT Digital Library
Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes (open access)

Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Date: February 6, 2017
Creator: Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin & Guo, Hua
Object Type: Article
System: The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer (open access)

Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer

Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date: March 10, 2011
Creator: Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Predicting Abraham model solvent coefficients (open access)

Predicting Abraham model solvent coefficients

Article on predicting Abraham model solvent coefficients.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Lang, Andrew S. I. D.
Object Type: Article
System: The UNT Digital Library
Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge (open access)

Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge

Article on the determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Lang, Andrew S. I. D.; Beck, Samantha N.; Bulger, David A. et al.
Object Type: Article
System: The UNT Digital Library
Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels (open access)

Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels

Article on fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels.
Date: March 21, 2012
Creator: Lucassen, Arnas; Warkentin, Julia; Moshammer, Kai; Glarborg, Peter; Marshall, Paul & Kohse-Höinghaus, Katharina
Object Type: Article
System: The UNT Digital Library
Electrodeposition of Cu-Ni Composite Coatings (open access)

Electrodeposition of Cu-Ni Composite Coatings

This book chapter reviews the electrodeposition of Cu-Ni incorporated with nano- to microparticles to produce metal matrix composites.
Date: March 23, 2016
Creator: Thurber, Casey; Mohamed, Adel M. A. & Golden, Teresa
Object Type: Book Chapter
System: The UNT Digital Library
Pharmaceuticals Solubility is Still Nowadays Widely Studied Everywhere (open access)

Pharmaceuticals Solubility is Still Nowadays Widely Studied Everywhere

This editorial discusses the importance of equilibrium solubility in pharmaceutical areas.
Date: March 2017
Creator: Martínez, Fleming
Object Type: Article
System: The UNT Digital Library
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 (open access)

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

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.
Object Type: Article
System: The UNT Digital Library