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Solubility of Phenanthrene in Binary Mixtures of C1 - C4 Alcohols + 2-Propanol and Ethanol + Methanol at 298.2 K (open access)

Solubility of Phenanthrene in Binary Mixtures of C1 - C4 Alcohols + 2-Propanol and Ethanol + Methanol at 298.2 K

Article discussing the solubility of phenanthrene in binary mixtures of C1 - C4 alcohols + 2-propanol and ethanol + methanol at 298.2 K.
Date: March 24, 2009
Creator: Fakhree, Mohammad Amin Abolghassemi; Shayanfar, Ali; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library
Solubility in Binary Solvent Systems 3: Predictive Expressions Based on Molecular Surface Areas (open access)

Solubility in Binary Solvent Systems 3: Predictive Expressions Based on Molecular Surface Areas

Article on solubility in binary solvent systems III and predictive expressions based on molecular surface areas.
Date: March 1, 1983
Creator: Acree, William E. (William Eugene) & Rytting, J. Howard
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
Discharge-Flow/Chemiluminescence and Flash-Photolysis/Resonance Fluorescence Studies of the Reaction O + SiH4 at Room Temperature (open access)

Discharge-Flow/Chemiluminescence and Flash-Photolysis/Resonance Fluorescence Studies of the Reaction O + SiH4 at Room Temperature

Article on discharge-flow/chemiluminescence and flash-photolysis/resonance fluorescence studies of the reaction O + SiH4 at room temperature.
Date: March 1, 1993
Creator: Taylor, Craig A.; Ding, Luying & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr (open access)

Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Article discussing low-coordinate chromium siloxides and the "box" [Cr(μ-Cl)(μ-OSiᵗBu₃)]₄, distorted trigonal [(ᵗBu₃SiO)₃Cr][Na(benzene)] and [(ᵗBu₃SiO)₃Cr][Na(dibenzo-18-c-6)], and trigonal (ᵗBu₃SiO)₃Cr.
Date: March 24, 2005
Creator: Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Linear Free Energy Relationship Correlations for Room Temperature Ionic Liquids: Revised Cation-Specific and Anion-Specific Equation Coefficients for Predictive Applications Covering a Much Larger Area of Chemical Space (open access)

Linear Free Energy Relationship Correlations for Room Temperature Ionic Liquids: Revised Cation-Specific and Anion-Specific Equation Coefficients for Predictive Applications Covering a Much Larger Area of Chemical Space

Article discussing linear free energy relationship correlations for room temperature ionic liquids and revised cation-specific and anion-specific equation coefficients for predictive applications covering a much larger area of chemical space.
Date: March 23, 2009
Creator: Sprunger, Laura M.; Gibbs, Jennifer; Proctor, Amy; Acree, William E. (William Eugene); Abraham, M. H. (Michael H.); Meng, Yunjing et al.
Object Type: Article
System: The UNT Digital Library
Theoretical modeling study of the reaction H + CF4 → HF + CF3 (open access)

Theoretical modeling study of the reaction H + CF4 → HF + CF3

This article determines the rate constant of the reaction H + CF₄ → HF + CF₃, characterizing its transition state by quantum-chemical methods.
Date: March 23, 2021
Creator: Cobos, Carlos J.; Knight, Gary; Marshall, Paul & Troe, Jürgen
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
Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria (open access)

Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria

Article investigates the unit and error scale expression effects on the accuracy of the Jouyban–Acree model, in the current study, seventy-nine solubility data sets were collected randomly from the published articles and solute and solvent concentrations in the investigated systems were expressed in various units. Mass fraction, mole fraction, and volume fraction were the employed concentration units for the solvent compositions, and mole fraction, molar, and gram/liter were the investigated concentration units for the solutes. The solubility data, with various solute/solvent concentration units, were correlated using the Jouyban–Acree model, and the accuracy of each model for correlating the data was investigated by calculating different error scales and discussed.
Date: February 24, 2022
Creator: Rahimpour, Elaheh; Alvani-Alamdari, Sima; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library
Solubility of tadalafil in aqueous mixtures of Transcutol® and PEG 400 revisited: correlation, thermodynamics and preferential solvation (open access)

Solubility of tadalafil in aqueous mixtures of Transcutol® and PEG 400 revisited: correlation, thermodynamics and preferential solvation

Article analyzing mole fraction solubilities of tadalafil (3) in aqueous mixtures of Transcutol® and PEG 400 at temperatures from 298.15 to 333.15 K following Hildebrand solubility parameters.
Date: February 16, 2022
Creator: Shakeel, Faiyaz; Alshehri, Sultan; Ghoneim, Mohammed M.; Martínez, Fleming; Peña, María Á.; Jouyban, Abolghasem et al.
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
Solubility of Anthracene in Binary Alcohol + 2-Propoxyethanol Solvent Mixtures (open access)

Solubility of Anthracene in Binary Alcohol + 2-Propoxyethanol Solvent Mixtures

Article on the solubility of anthracene in binary alcohol + 2-propoxyethanol solvent mixtures.
Date: March 12, 1996
Creator: McHale, Mary E. R.; Powell, Joyce R.; Kauppila, Ann-Sofi M. & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility of Anthracene in Binary Alcohol + 2-Methoxyethyl Ether Solvent Mixtures (open access)

Solubility of Anthracene in Binary Alcohol + 2-Methoxyethyl Ether Solvent Mixtures

Article on the solubility of anthracene in binary alcohol + 2-methoxyethyl ether solvent mixtures.
Date: March 10, 1997
Creator: Powell, Joyce R.; Coym, Karen S. & Acree, William E. (William Eugene)
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
Thermochemistry is not a lower bound to the activation energy of endothermic reactions: A kinetic study of the gas-phase reaction of atomic chlorine with ammonia (open access)

Thermochemistry is not a lower bound to the activation energy of endothermic reactions: A kinetic study of the gas-phase reaction of atomic chlorine with ammonia

Article on a kinetic study of the gas-phase reaction of atomic chlorine with ammonia.
Date: March 9, 2006
Creator: Gao, Yide; Alecu, I. M.; Hsieh, P-C; Morgan, Brad P.; Marshall, Paul & Krasnoperov, Lev N.
Object Type: Article
System: The UNT Digital Library
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions (open access)

Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions

Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
Date: March 9, 2007
Creator: Hindiyarti, Lusi; Glarborg, Peter & Marshall, Paul
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
A High-Temperature Photochemistry Kinetics Study of the Reaction of O(³P) Atoms with Ethylene from 290 to 1510 K (open access)

A High-Temperature Photochemistry Kinetics Study of the Reaction of O(³P) Atoms with Ethylene from 290 to 1510 K

Article on a high-temperature photochemistry kinetics study of the reaction of oxygen(³P) atoms with ethylene from 290 to 1510 K.
Date: March 1, 1987
Creator: Mahmud, Khaled; Marshall, Paul & Fontijn, A. (Arthur)
Object Type: Article
System: The UNT Digital Library
An ab Initio Study of Sulfinic Acid and Related Species (open access)

An ab Initio Study of Sulfinic Acid and Related Species

Article on an ab initio study of sulfinic acid and related species.
Date: March 1, 1992
Creator: Laakso, Dianna & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Kinetic Studies of the Reactions of Atomic Chlorine and Bromine with Silane (open access)

Kinetic Studies of the Reactions of Atomic Chlorine and Bromine with Silane

Article on kinetic studies of the reactions of atomic chlorine and bromine with silane.
Date: March 1, 1992
Creator: Ding, Luying & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents (open access)

Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents

Article on acid-base indicators and transition colours and pH ranges determined in select aqueous-organic mixed solvents.
Date: March 28, 1995
Creator: Tucker, Sheryl A. (Sheryl Ann); Bates, Heather C. & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library