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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields (open access)

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.
Date: October 18, 2017
Creator: Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
Object Type: Article
System: The UNT Digital Library
Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001) (open access)

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

Article on 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
Object Type: Article
System: The UNT Digital Library
The solubility of liquid and solid compounds in dry octan-1-o1 (open access)

The solubility of liquid and solid compounds in dry octan-1-o1

Article on the solubility of liquid and solid compounds in dry octan-1-o1.
Date: 2014
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
A Group Contribution Model for Determining the Vaporization Enthalpy of Organic Compounds at the Standard Reference Temperature of 298 K (open access)

A Group Contribution Model for Determining the Vaporization Enthalpy of Organic Compounds at the Standard Reference Temperature of 298 K

Article on a group contribution model for determining the vaporization enthalpy of organic compounds at the standard reference temperature of 298 K.
Date: November 9, 2013
Creator: Gharagheizi, Farhad; Ilani-Kashkouli, Poorandokht; Acree, William E. (William Eugene); Mohammadi, Amir H. & Ramjugernath, Deresh
Object Type: Article
System: The UNT Digital Library
Determination of the Solubilizing Character of 1-(2-Hydroxyethyl)-1-Methylimidazolium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model (open access)

Determination of the Solubilizing Character of 1-(2-Hydroxyethyl)-1-Methylimidazolium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model

Article discussing the solubilizing character of 1-(2-hydroxyethyl)-1-methylimidazolium tris(pentafluoroethyl)trifluorophosphate based on the Abraham solvation parameter model.
Date: 2013
Creator: Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Lu, Helen; Satish, Kalpana; Shan, Danyang et al.
Object Type: Article
System: The UNT Digital Library
Solubility of Phenanthrene in Ternary Mixtures of C1-C4 Alcohols at 298.2 K (open access)

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

This article discusses the 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
Object Type: Article
System: The UNT Digital Library
Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine (open access)

Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine

Article on quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine.
Date: 2012
Creator: Dashtbozorgi, Zahra; Golmohammadi, Hassan & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Determination of the Solubilizing Character of 1-Methoxyethyl-1-Methylpiperidinium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model (open access)

Determination of the Solubilizing Character of 1-Methoxyethyl-1-Methylpiperidinium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model

Article on determination of solubilizing character of 1-methoxyethyl-1-methylpiperidinium tris(pentafluoroethyl) trifluorophosphate based on the Abraham solvation parameter model.
Date: 2012
Creator: Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship (open access)

Correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship

This article discusses correlations of solute partitioning and enthalpies of solvation for organic solutes in ionic liquids using a temperature independent free energy relationship.
Date: 2013
Creator: Stephens, Timothy W.; Willis, Bria; Dabadge, Nishu; Tian, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library

Comments Regarding "Density, Speed of Sound, Refractive Index and Derivatives Properties of the Binary Mixture N-Hexane + N-Heptane (or N-Octane or N-Nonane), T = 288.15 - 313.15 K"

This article offers comment on "Density, speed of sound, refractive index and derivatives properties of the binary mixture N-Hexane + N-Heptane (or N-Octane or N-Nonane), T=288.15 - 313.15 K."
Date: April 9, 2013
Creator: Acree, William E. (William Eugene) & Stephens, Timothy W.
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
Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases (open access)

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

Article on 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)
Object Type: Article
System: The UNT Digital Library
Solute Descriptors for Phenoxide Anions and Their Use to Establish Correlations of Rates of Reaction of Anions with Iodomethane (open access)

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

Article on 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)
Object Type: Article
System: The UNT Digital Library
Solubility of Anthracene in Binary and Ternary Mixtures of Cyclohexanone, Ethyl Acetate, and Methanol at 298.2 K (open access)

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

This article discusses the 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.
Object Type: Article
System: The UNT Digital Library
Solubility of Anthracene in C1-C3 Alcohols from (298.2 to 333.2) K and Their Mixtures with 2-Propanone at 298.2 K (open access)

Solubility of Anthracene in C1-C3 Alcohols from (298.2 to 333.2) K and Their Mixtures with 2-Propanone at 298.2 K

Article discussing the solubility of anthracene in C1-C3 alcohols from (298.2 to 333.2) K and their mixtures with 2-propanone at 298.2 K.
Date: August 25, 2010
Creator: Jouyban, Abolghasem; Manzoori, Jamshid L.; Soleymani, Jafar; Panahi-Azar, Vahid; Fakhree, Mohammad Amin Abolghassemi; Ahmadian, Somaieh et al.
Object Type: Article
System: The UNT Digital Library
Hydrogen Bonding between Solutes in Solvents Octan-1-ol and Water (open access)

Hydrogen Bonding between Solutes in Solvents Octan-1-ol and Water

This article discusses hydrogen bonding between solutes in solvents octan-1-ol and water.
Date: October 18, 2010
Creator: Abraham, M. H. (Michael H.); Gola, Joelle R. M.; Cometto-Muñiz, J. Enrique & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility of Acetaminophen and Ibuprofen in the Mixtures of Polyethylene Glycol 200 or 400 with Ethanol and water and the Density of Solute-Free Mixed Solvents at 298.2 K (open access)

Solubility of Acetaminophen and Ibuprofen in the Mixtures of Polyethylene Glycol 200 or 400 with Ethanol and water and the Density of Solute-Free Mixed Solvents at 298.2 K

Article on the solubility of acetaminophen and ibuprofen in the mixtures of polyethylene glycol 200 or 400 with ethanol and water and the density of solute-free mixed solvents at 298.2 K.
Date: October 26, 2010
Creator: Jouyban, Abolghasem; Soltanpour, Shahla & 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
Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method (open access)

Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method

This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.
Date: August 22, 2011
Creator: Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Partition Coefficients of Organic Compounds in Four New Tetraalkylammonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Using Inverse Gas Chromatography (open access)

Partition Coefficients of Organic Compounds in Four New Tetraalkylammonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Using Inverse Gas Chromatography

This article discusses partition coefficients of organic compounds in four new tetraalkylammonium bis(trifluoromethylsulfonyl)imide ionic liquids using inverse gas chromatography.
Date: August 18, 2011
Creator: Acree, William E. (William Eugene); Baker, Gary A.; Mutelet, Fabrice & Moïse, Jean-Charles
Object Type: Article
System: The UNT Digital Library
Correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations (open access)

Correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations

This article discusses the correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations.
Date: 2012
Creator: Stephens, Timothy W.; Wilson, Anastasia; Dabadge, Nishu; Tian, Amy; Zimmerman, Malcolm; Hensley, Hali J. et al.
Object Type: Article
System: The UNT Digital Library
Development of Surface-SFED Models for Polar Solvents (open access)

Development of Surface-SFED Models for Polar Solvents

This article discusses the development of surface-SFED models for polar solvents.
Date: January 13, 2012
Creator: Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai
Object Type: Article
System: The UNT Digital Library
Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K (open access)

Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K

Article discussing the solubility of 2-hydroxybenzoic acid in water, 1-propanol, 2-propanol, and 2-propanone at (298.2 to 338.2) K and their aqueous binary mixtures at 298.2 K.
Date: October 25, 2012
Creator: Fakhree, Mohammad Amin Abolghassemi; Ahmadian, Somaieh; Panahi-Azar, Vahid; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains (open access)

Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains

Article on activity coefficients at infinite dilution for organic compounds dissolved in 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids having six-, eight-, and ten-carbon alkyl chains.
Date: October 31, 2012
Creator: Acree, William E. (William Eugene); Baker, Gary A.; Revelli, Anne-Laure; Moïse, Jean-Charles & Mutelet, Fabrice
Object Type: Article
System: The UNT Digital Library