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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
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
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
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
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
Solubility of Anthracene in Binary Alkane + 2-Butoxyethanol Solvent Mixtures at 298.2 K
Article discussing the solubility of anthracene in binary alkane + 2-butoxyethanol solvent mixtures at 298.2 K.
Date:
November 10, 1997
Creator:
Hernández, Carmen E.; Roy, Lindsay Elizabeth; Reddy, Gaddum D.; Martinez, Geo L.; Jackson, Autumn; Brown, Guenevere et al.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Ternary Propanol + Butanol + Heptane Solvent Mixtures at 299.15 K
Article on the solubility of pyrene in ternary propanol + butanol + heptane solvent mixtures at 299.15 K.
Date:
November 8, 2002
Creator:
Fishback, Stephanie; Duenas, Sarah; Kuehn, Nancy; Pacheco, Jessica & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Anthracene and Pyrene in Binary Alcohol + Alcohol Solvent Mixtures
Article on the solubility of anthracene and pyrene in binary alcohol + alcohol solvent mixtures.
Date:
November 1995
Creator:
Zvaigzne, Anita I.; 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-Ethyl-1-hexanol Solvent Mixtures
Article on the solubility of anthracene in binary alcohol + 2-ethyl-1-hexanol solvent mixtures.
Date:
November 1, 1995
Creator:
Powell, Joyce R.; McHale, Mary E. R.; Kauppila, Ann-Sofi M.; Otero, Pablo; Jayasekera, Melani & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Binary Alcohol + Cyclohexanol and Alcohol + 1-Pentanol Solvent Mixtures at 299.2 K
Article on the solubility of pyrene in binary alcohol + cyclohexanol and alcohol + 1-pentanol solvent mixtures at 299.2 K.
Date:
November 12, 1996
Creator:
McHale, Mary E. R.; Horton, Ann-Sofi M.; Padilla, Sandra A.; Trufant, Ashantè L.; De La Sancha, Noé U.; Vela, Ernesto et al.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Anthracene in Binary Diisopropyl Ether + Alkane Solvent Mixtures at 298.15 K
Article on the solubility of anthracene in binary diisopropyl ether + alkane solvent mixtures at 298.15 K.
Date:
November 16, 2006
Creator:
Carrillo, Miranda; Corella, Monica; Wolcott, Kimberle; Bowen, Kaci R. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
Date:
November 2, 2015
Creator:
Hrovat, David A.; Hou, Gao-Lei; Chen, Bo; Wang, Xue-Bin & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) chloride toluene monosolvate
In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar fashion by the N atoms of a 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine ligand and a Cl atom.
Date:
November 22, 2010
Creator:
Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) tetrafluorido-borate
In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar coordination, which is typical of Pt-terpyridine complexes.
Date:
November 22, 2010
Creator:
Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K
This article describes the use of a gas chromatographic headspace analysis method to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K.
Date:
April 27, 2017
Creator:
Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”
This article provides a commentary on mathematical errors concerning the incorrect conversion of mass fraction to volume fraction concentrations of 1,4-dioxane, the incorrect conversion of mole fraction solubilities to molar solubilities of Etodolac, and the incorrect calculation of the ideal mole fraction solubility of Etodolac.
Date:
July 24, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The reaction of OH with acetone and acetone-d₆ from 298 to 832 K: Rate coefficients and mechanism
Article on the reaction of OH with acetone and acetone-d₆ from 298 to 832 K and rate coefficients and mechanism.
Date:
November 22, 2003
Creator:
Yamada, Takahiro; Taylor, Philip H.; Goumri, Abdellatif & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Reaction kinetics of the addition of atomic sulfur to nitric oxide
Article on reaction kinetics of the addition of atomic sulfur to nitric oxide.
Date:
June 9, 2004
Creator:
Goumri, Abdellatif; Shao, Diane D. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing
This article describes the construction of a novel luminescent azo-linked polymer from 1,3,6,8-tetra(4--aminophenyl)pyrene using a copper(I)-catalyzed oxidative homocoupling reaction.
Date:
August 6, 2018
Creator:
El-Kadri, Oussama M.; Tessema, Tsemre-Dingel; Almotawa, Ruaa M.; Arvapally, Ravi K.; Al-Sayah, Mohammad H.; Omary, Mohammad A. et al.
Object Type:
Article
System:
The UNT Digital Library
Comments Concerning Solvent Effects on Chemical Processes. Part 7. Quantitative Description of the Composition Dependence of the Solvent Polarity Measure ET(30) in Binary Aqueous-Organic Solvent Mixtures
This article critically examines a two-step solvational model for mathematically describing the spectral properties of the DImroth-Reichardt betaine dye ET in binary aqueous-organic solvent mixures.
Date:
November 7, 1994
Creator:
Acree, William E. (William Eugene); Powell, Joyce R. & Tucker, Sheryl A. (Sheryl Ann)
Object Type:
Article
System:
The UNT Digital Library
HydrogenaseBiomimeticswithRedox-ActiveLigands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)
This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date:
August 28, 2018
Creator:
Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Date:
November 4, 2015
Creator:
Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
Object Type:
Article
System:
The UNT Digital Library
Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
This article discusses three-coordinate Au(I) phosphine complexes.
Date:
November 4, 2003
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Pyrene in Binary Alcohol + 1-Propanol and Alcohol + 2-Propanol Solvent Mixtures
Article on the solubility of pyrene in binary alcohol + 1-propanol and alcohol + 2-propanol solvent mixtures.
Date:
November 1995
Creator:
Zvaigzne, Anita I.; Miller, Brian J. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Organic Light-Emitting Diodes from Homoleptic Square Planar Complexes
Patent relating to organic light-emitting diodes from homoleptic square planar complexes.
Date:
July 8, 2009
Creator:
Omary, Mohammad A.
Object Type:
Patent
System:
The UNT Digital Library