Resource Type
Partner
Degree Department
78 Matching Results
Results open in a new window/tab.
Results:
1 - 24 of
78
next
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
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
This article presents the Automatic Anharmonic Phonon Library.
Date:
November 17, 2016
Creator:
Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
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
Comments Concerning “Solubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixtures”
This article comments on mathematical errors pertaining to published equation coefficients for the modified Apelblat and for the polynomial equation based on the Combined Jouyban-Acree and modified Apelblat models.
Date:
December 30, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents"
Abstract: Errors are found in the mathematical correlation based on the combined Jouyban-Acree and Modified Apelblat model for describing the variation in the mole fraction solubility of cefpiramide with temperature and solvent composition for the binary aqueous-ethanol solvent system. The equation coefficents given by Tang and coworkers, when substituted into the model equation, do not yield the authors' calculated mole fraction solubilities of cefpiramide.
Date:
January 24, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline”
This article provides a commentary on several sets of reported curve-fit parameters for the Modified Apelblat model that do not correctly back-calculate the observed solubility behavior of L-norvaline in the binary aqueous-alcohol solvent mixtures.
Date:
August 17, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”
This article provides a commentary on the published equation coefficients for mathematically describing the solubility behavior of D-sorbitol in binary acetonitrile + ethanol solvent mixtures using the modified Apelblat, Combined Nearly Ideal Binary Solvent/Redlich-Kister (CNIBS/R-K) and Jouyban-Acree models.
Date:
May 11, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K”
This article provides a commentary on Redlich-Kister equation coefficients for binary benzene + cyanex 923 and xylene + cyanex 923.
Date:
May 4, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K”
This article comments on activity coefficients based on a thermodynamic relationship that failed to properly take into account the solid phase transition that both caffeine and gallic acid exhibited prior to melting.
Date:
October 14, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether
This article sets out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE.
Date:
September 23, 2017
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
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
Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)
This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date:
September 12, 2018
Creator:
Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
Object Type:
Article
System:
The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand
This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date:
October 11, 2018
Creator:
Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type:
Article
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant
This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.
Date:
June 29, 2018
Creator:
Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
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
Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate
Access:
Use of this item is restricted to the UNT Community
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Date:
October 29, 2018
Creator:
Poddutoori, Prashanth K.; Kandrashkin, Yuri E.; Obondi, Christopher O.; D'Souza, Francis & van der Est, Art
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
Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer
This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.
Date:
March 6, 2019
Creator:
Korir, Daniel K.; Gwalani, Bharat; Joseph, Abel; Kamras, Brian; Arvapally, Ravi K.; Omary, Mohammad A. et al.
Object Type:
Article
System:
The UNT Digital Library
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
Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium
This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
Date:
June 20, 2017
Creator:
Thompson, Kristopher; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle et al.
Object Type:
Article
System:
The UNT Digital Library
N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications
This article systematically investigates the degree of functionalization and the key structural features of the N-G/C₆₀ hybrid by a number of techniques including thermogravimetric analysis, X-ray photoelectron and Raman spectroscopies and transmission electron and atomic force microscopies.
Date:
August 26, 2018
Creator:
Barrejón, Myriam; Arellano, Luis M.; Gobeze, Habtom B.; Gómez-Escalonilla, María J.; Fierro, Jose Luis G.; D'Souza, Francis et al.
Object Type:
Article
System:
The UNT Digital Library
Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K
This article determines and correlates the equilibrium solubility of sucrose in {PEG 200 (or 400) + water} mixtures at 298.2 K.
Date:
June 20, 2018
Creator:
Tinjacá, Darío; Muñoz, María M.; Rahimpour, Elaheh; Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research
This article highlights the different molecular-nano systems that are prepared or stabilized using the Chitosan polymer.
Date:
June 17, 2018
Creator:
Marpu, Sreekar & Benton, Erin N.
Object Type:
Article
System:
The UNT Digital Library