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Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution (open access)

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

This paper presents the application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K or organic molecules.
Date: December 10, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
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
Solubility prediction of salicylic acid in water-ethanol-propylene glycol mixtures using the Jouyban-Acree model (open access)

Solubility prediction of salicylic acid in water-ethanol-propylene glycol mixtures using the Jouyban-Acree model

Article on the solubility prediction of salicylic acid in water-ethanol-propylene glycol mixtures using the Jouyban-Acree model.
Date: 2006
Creator: Jouyban, Abolghasem; Chew, Nora Yat Knork; Chan, H.; Khoubnasabjafari, M. & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Isentropic Compressibility of an Ideal Ternary Solution (open access)

Isentropic Compressibility of an Ideal Ternary Solution

Article on isentropic compressibility of an ideal ternary solution.
Date: 1983
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Edmonds et al. Reply (open access)

Edmonds et al. Reply

This article is a response to an article by M. Adell et al. [Phy. Rev. Lett. 94, 139701 (2005)] about semiconductor-based spintronics research.
Date: April 8, 2005
Creator: Edmonds, Kevin; Boguslawski, Piotr; Wang, K. Y.; Campion, Richard Paul; Novikov, Sergei; Farley, N. R. S. et al.
Object Type: Article
System: The UNT Digital Library
Electronic and Transport Properties of Artificial Gold Chains (open access)

Electronic and Transport Properties of Artificial Gold Chains

Article on electronic and transport properties of artificial gold chains.
Date: August 27, 2004
Creator: Calzolari, Arrigo; Cavazzoni, Carlo & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Onset of Ferrielectricity and the Hidden Nature of Nanoscale Polarization in Ferroelectric Thin Films (open access)

Onset of Ferrielectricity and the Hidden Nature of Nanoscale Polarization in Ferroelectric Thin Films

Article on the onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films.
Date: September 5, 2008
Creator: Nuñez, Matías & Buongiorno Nardelli, Marco
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
Brittle and Ductile Behavior in Carbon Nanotubes (open access)

Brittle and Ductile Behavior in Carbon Nanotubes

Article discussing research on the response of carbon nanotubes to a tensile load.
Date: November 23, 1998
Creator: Buongiorno Nardelli, Marco; Yakobson, Boris I. & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)] (open access)

Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)]

This article provides the correction of an equation that was misprinted in Physical Review Letters 94, 116802 (2005).
Date: May 6, 2005
Creator: Ferretti, A.; Calzolari, Arrigo; Di Felice, Rosa; Manghi, Franca; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
Dissociation of Water on Defective Carbon Substrates (open access)

Dissociation of Water on Defective Carbon Substrates

Article on the dissociation of water on defective carbon substrates.
Date: September 23, 2005
Creator: Kostov, Milen; Santiso, Erik; George, A. M.; Gubbins, Keith E. & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Lip-Lip Interactions and the Growth of Multiwalled Carbon Nanotubes (open access)

Lip-Lip Interactions and the Growth of Multiwalled Carbon Nanotubes

Article on lip-lip interactions and the growth of multiwalled carbon nanotubes.
Date: January 12, 1998
Creator: Buongiorno Nardelli, Marco; Brabec, Charles; Roland, Christopher & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Phonon Softening and High-Pressure Low-Symmetry Phases of Cesium Iodide (open access)

Phonon Softening and High-Pressure Low-Symmetry Phases of Cesium Iodide

Article on phonon softening and high-pressure low-symmetry phases of cesium iodide.
Date: August 17, 1992
Creator: Buongiorno Nardelli, Marco; Baroni, Stefano & Giannozzi, Paolo
Object Type: Article
System: The UNT Digital Library
First-Principles Theory of Correlated Transport through Nanojunctions (open access)

First-Principles Theory of Correlated Transport through Nanojunctions

Article on the first-principles theory of correlated transport through nanojunctions.
Date: March 25, 2005
Creator: Ferretti, A.; Calzolari, Arrigo; Di Felice, R.; Manghi, F.; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
Phase Equilibria in High Energy Density PVDF-Based Polymers (open access)

Phase Equilibria in High Energy Density PVDF-Based Polymers

Article on phase equilibria in high energy density PVDF-based polymers.
Date: July 27, 2007
Creator: Ranjan, Vivek; Yu, Liping; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation? (open access)

Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?

Article on ad-dimers on strained carbon nano-tubes.
Date: November 15, 1999
Creator: Orlikowski, Daniel; Buongiorno Nardelli, Marco; Bernholc, Jerry & Roland, Christopher
Object Type: Article
System: The UNT Digital Library
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance (open access)

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Article on hexagon versus trimer formation in In nanowires on Si(111).
Date: January 12, 2007
Creator: Stekolnikov, A. A.; Seino, Kaori; Bechstedt, Friedhelm; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers (open access)

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
Date: 2004
Creator: Nakhmanson, Serge M.; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes (open access)

Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
Date: August 12, 2005
Creator: Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola
Object Type: Article
System: The UNT Digital Library
Dynamic Conductance of Carbon Nanotubes (open access)

Dynamic Conductance of Carbon Nanotubes

Article on dynamic conductance of carbon nanotubes.
Date: March 27, 2000
Creator: Roland, Christopher; Buongiorno Nardelli, Marco; Wang, Jian & Guo, Hong
Object Type: Article
System: The UNT Digital Library
Slow Hydrogen Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers (open access)

Slow Hydrogen Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers

Article on slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds and the importance of intrinsic barriers.
Date: March 17, 2009
Creator: Waidmann, Christopher; Zhou, Xin; Tsai, Erin A.; Kaminsky, Werner; Hrovat, David A.; Borden, Weston T. et al.
Object Type: Article
System: The UNT Digital Library
Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer (open access)

Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer

Article on nitroxyl radical plus hydroxylamine pseudo self-exchange reactions and tunneling in hydrogen atom transfer.
Date: July 20, 2009
Creator: Wu, Adam; Mader, Elizabeth A.; Datta, Ayan; Hrovat, David A.; Borden, Weston T. & Mayer, James M.
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
Solubility of Pioglitazone Hydrochloride in Aqueous Solutions of Ethanol, Propylene Glycol, and N-Methyl-2-Pyrrolidone at 298.2°K (open access)

Solubility of Pioglitazone Hydrochloride in Aqueous Solutions of Ethanol, Propylene Glycol, and N-Methyl-2-Pyrrolidone at 298.2°K

Article on the solubility of pioglitazone hydrochloride in aqueous solutions of ethanol, propylene glycol, and n-methyl-2-pyrrolidone at 298°K.
Date: December 2009
Creator: Soltanpour, Shahla; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library