UNT College of Arts and Sciences - 29 Matching Results

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Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Description: Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
open access

Electrical properties of SnSe under high-pressure

Description: This article investigates the pressure-induced phase transitions in SnSe using the first-principles density functional calculations.
Date: November 3, 2016
Creator: Ghosh, Angsula; Gusmão, M. S.; Chaudhuri, Puspitapallab; de Souza, S. Michielon; Mota, Cicero; Trichês, D. M. et al.
open access

Electrical Properties of Tin Selenide Under High-Pressure

Description: The article investigates the pressure-induced phase transitions in tin selenide (SnSe). using the first-principles density functional calculations. The experimental results in the nanostructured SnSe revealed a phase transition at 4 GPa whereas that in the well-crystallized samples showed at 10 GPa.
Date: November 3, 2016
Creator: Ghosh, Angsula; Gusmão, M. S.; Chaudhuri, Puspitapallab; de Souza, S. Michielon; Mota, Cicero; Trichês, D. M. et al.
open access

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

Description: Article on the equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. In this work, the authors compare the dipole correction and Coulomb cutoff methods under the same conditions in the framework of plane-wave based density-functional theory.
Date: June 3, 2008
Creator: Yu, Liping; Ranjan, Vivek; Lu, W.; Bernholc, Jerry & Buongiorno Nardelli, Marco
open access

Evolutionary implications of the distribution and variation of the skeletal muscles of the anuran lymphatic system

Description: This article defines character states and describes variation of these putative lymphatic skeletal muscles: the M. cutaneus pectoris, M. cutaneus dorsi, M. piriformis, M. sphincter ani cloacalis, and the complex of the M. gracilis minor/M. abdominal crenator.
Date: April 3, 2013
Creator: Drewes, Robert C.; Hillman, Stanley S.; Hedrick, Michael & Withers, Philip C.
open access

Linear Free Energy Relationship Correlations for Enthalpies of Solvation of Organic Solutes into Room-Temperature Ionic Liquids Based on the Abraham Model with Ion-Specific Equation Coefficients

Description: Article discussing the linear free energy relationship correlations for enthalpies of solvation of organic solutes into room-temperature ionic liquids based on the Abraham model with ion-specific equation coefficients.
Date: August 3, 2009
Creator: Sprunger, Laura M.; Achi, Sai S.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
open access

Redox Non-Innoence Permits Catalytic Nitrene Carbonylation by (dadi)Ti=NAd (Ad = Adamantyl)

Description: This article describes (dadi)Ti(X/L) species that manifest redox non-innocence (RNI), including a rare instance in which carbon monoxide does not affect redox activity at the metal, and does not bind, thus permitting its use as a substrate in catalysis.
Date: March 3, 2017
Creator: Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R., 1964- & MacMillan, Samantha N.
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