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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
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Partner: UNT College of Arts and Sciences
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Supporting Information: Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation

Description: This document includes supplemental material to an article titled "Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation," published in the Journal of Physical Chemistry B.
Date: February 3, 2007
Creator: Gomes, José R. B.; Sousa, Emanuel A.; Gomes, Paula; Vale, Nuno; Gonçalves, Jorge M.; Pandey, Siddharth et al.
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Partner: UNT College of Arts and Sciences
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Comments Regarding "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures"

Description: This article provides comments on "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures," published in 'Physics and Chemistry of Liquids,' 2013.
Date: June 3, 2013
Creator: Acree, William E. (William Eugene)
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Partner: UNT College of Arts and Sciences
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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.
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Partner: UNT College of Arts and Sciences
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Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K

Description: Article on Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298 K.
Date: June 3, 2015
Creator: Sedov, Igor A.; Stolov, Mikhail; Hart, Erin; Grover, Damini; Zettl, Heidi; Koshevarova, Victoria et al.
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Partner: UNT College of Arts and Sciences
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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.)
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Partner: UNT College of Arts and Sciences
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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-
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation

Description: Article discussing thermochemical studies on 3-methyl-quinoxaline-2-carboxamide-1,4-dioxide derivatives and enthalpies of formation and of N-O bond dissociation.
Date: February 3, 2007
Creator: Gomes, José R. B.; Sousa, Emanuel A.; Gomes, Paula; Vale, Nuno; Gonçalves, Jorge M.; Pandey, Siddharth et al.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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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.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Existence of Solutions for Semilinear Problems With Prescribed Number of Zeros on Exterior Domains

Description: This article proves the existence of an infinite number of radial solutions of Δ(u) + f(u) = 0 with prescribed number of zeros on the exterior of the ball of radius R > 0 centered at the origin in ℝᴺ where f is odd with f < 0 on (0, β), f > 0 on (β,∞) where β > 0.
Date: May 3, 2016
Creator: Joshi, Janak & Iaia, Joseph A.
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Partner: UNT College of Arts and Sciences
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Identification of Novel Genomic Islands in Liverpool Epidemic Strain of Pseudomonas aeruginosa Using Segmentation and Clustering

Description: This article utilizes a recursive segmentation and cluster procedure presented as a genome-mining tool, GEMINI, to decipher genomic islands and understand their contributions to the evolution of virulence and antibiotic resistance in Pseudomonas aeruginosa.
Date: August 3, 2016
Creator: Jani, Mehul; Mathee, Kalal & Azad, Rajeev K.
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Partner: UNT College of Arts and Sciences
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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.
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Partner: UNT College of Arts and Sciences
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ALMA Observations Show Major Mergers Among the Host Galaxies of Fast-growing, High-redshift, Supermassive Black Holes

Description: This article presents new ALMA band-7 data for a sample of six luminous quasars at z ≃ 4.8, powered by fast-growing supermassive black holes (SMBHs) with rather uniform properties.
Date: February 3, 2017
Creator: Trakhtenbrot, Benny; Lira, Paulina; Netzer, Hagai; Cicone, Claudia; Maiolino, Roberto & Shemmer, Ohad
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Partner: UNT College of Arts and Sciences
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Long-Term X-Ray Variability of Typical Active Galactic Nuclei in the Distant Universe

Description: This article discusses the long-term (≈15 years, observed frame) X-ray variability analyses of the 68 brightest radio-quiet active galactic nuclei (AGNs) in the 6 Ms Chandra Deep Field-South survey.
Date: November 3, 2016
Creator: Yang, G.; Brandt, William Nielsen; Luo, Bin; Xue, Yongquan; Bauer, Franz E.; Sun, M. et al.
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Partner: UNT College of Arts and Sciences
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Systematic Neighborhood Observations at High Spatial Resolution: Methodology and Assessment of Potential Benefits

Description: This article describes a systematic neighborhood observation instrument for collecting data at very high spatial resolution to collect data in a low-income minority neighborhood in Dallas, TX.
Date: June 3, 2011
Creator: Leonard, Tammy; O'Brien Caughy, Margaret; Mays, Judith K. & Murdoch, James
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Partner: UNT College of Arts and Sciences
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