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Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Description: Article discussing thermochemical and theoretical studies of dimethylpyridine-2,6-dicarboxylate and pyridine-2,3-, pyridine-2,5- and pyridine-2,6-dicarboxylic acids.
Date: May 6, 2005
Creator: Matos, M. Agostinha R.; Morais, Victor M. F.; Silva, Maria D. M. C. Ribeiro da; Marques, Marta C. F.; Sousa, Emanuel A.; Castiñeiras, Jorge P. et al.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Thermodynamic Properties of Quinoxaline-1,4-Dioxide Derivatives: A Combined Experimental and Computational Study

Description: Article on thermodynamic properties of quinoxaline-1,4-dioxide derivatives and a combined experimental and computational study.
Date: March 16, 2004
Creator: Silva, Maria D. M. C. Ribeiro da; Gomes, José R. B.; Gonçalves, Jorge M.; Sousa, Emanuel A.; Pandey, Siddharth & Acree, William E. (William Eugene)
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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First-principles study of diffusion and interactions of hydrogen with silicon, phosphorus, and sulfur impurities in nickel

Description: Article systematically studying the effect of Si, P, and S impurities on the diffusion and binding of an H atom in a face-centered-cubic (FCC) Ni lattice using density functional theory (DFT),
Date: March 26, 2019
Creator: Paranjape, Priyanvada; Gopal, Priya & Srinivasan, S. G.
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Partner: University of North Texas
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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)

Description: 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.
Item Type: Refine your search to only Article
Partner: UNT College of Science
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Bottom-up assembly of metallic germanium

Description: This article demonstrates that free electrons from distinct 2D dopant layers coalesce into a homogeneous 3D conductor using anisotropic quantum interference measurements, atom probe tomography, and density functional theory.
Date: August 10, 2015
Creator: Scappucci, Giordano; Klesse, Wolfgang M.; Yeoh, LaReine A.; Carter, Damien J.; Warschkow, Oliver; Marks, Nigel A. et al.
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Partner: UNT College of Engineering
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Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

Description: Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Date: July 2, 2009
Creator: Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R., 1964- & Wilson, Angela K.
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Partner: UNT College of Arts and Sciences
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Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111)

Description: Article on the chiral steering of molecular organization in the limit of weak adsorbate-substrate interactions.
Date: April 23, 2010
Creator: Santagata, Nancy M.; Lakhani, Amit M.; Davis, Bryce F.; Luo, Pengshun; Buongiorno Nardelli, Marco & Pearl, Thomas P.
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Partner: UNT College of Arts and Sciences
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Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings

Description: Article describes how continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, and to address these challenges, the authors present the implementation of a double-cell formalism… more
Date: August 1, 2023
Creator: Medrano, G.; Bainglass, E. & Andreussi, O.
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Partner: UNT College of Science
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First-principles property assessment of hybrid formate perovskites

Description: Article discusses how hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, the authors seek to focus on the comprehensive property assessment of a large number of formate perovskites.
Date: August 17, 2023
Creator: Popoola, Abduljelili; Ghosh, P. S.; Kingsland, Maggie; Kashikar, Ravi; DeTellem, D.; Xu, Yixuan et al.
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Partner: UNT College of Science
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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.
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Partner: UNT College of Arts and Sciences
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Interfacial Structures and Energetics of the Strengthening Precipitate Phase in Creep-Resistant Mg-Nd-Based Alloys

Description: This article discusses the study of two interfaces– {112}β1/{1100}Mg and {111}β1/{1120}Mg– that are commensurate with β1/hcp-Mg orientation relationship via first principles calculations.
Date: January 17, 2017
Creator: Choudhuri, Deep; Banerjee, Rajarshi & Srivilliputhur, Srinivasan
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Partner: UNT College of Engineering
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Computational and Experimental Studies of the Photoluminescence, Reactivity and Structural Properties of d10 and d8 Metal Complexes

Description: Computational chemistry has gained interest as a characterization tool to predict photoluminescence, reactivity and structural properties of organic and transition metal complexes. With the rise of methods including relativity, these studies have been expanded to the accurate modeling of luminescence spectra of complexes with considerable spin-orbit splitting due to heavy metal centers as well as the reaction pathways for these complexes to produce natural products such as hydrogen gas. These a… more
Date: May 2019
Creator: Otten, Brooke Michelle
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand

Description: 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
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Partner: UNT College of Science
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Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Description: Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and re… more
Date: August 9, 2019
Creator: Mahler, Andrew; Determan, John J. & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Science
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Fe/GeTe(111) heterostructures as an avenue towards spintronics based on ferroelectric Rashba semiconductors

Description: Article investigating the electronic structure of Fe/GeTe(111), a prototypical ferromagnetic/Rashba-ferroelectric interface, by performing density functional theory and Green's functions calculations complemented by x-ray photoemission spectroscopy.
Date: February 19, 2019
Creator: Sławińska, Jagoda; Di Sante, Domenico; Varotto, Sara; Rinaldi, Christian & Picozzi, Silvia
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Partner: UNT College of Science
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From Development of Semi-empirical Atomistic Potentials to Applications of Correlation Consistent Basis Sets

Description: The development of the semi-empirical atomistic potential called the embedded atom method (EAM) has allowed for the efficient modeling of solid-state environments, at a lower computational cost than afforded by density functional theory (DFT). This offers the capability of EAM to model the energetics of solid-state phases of varying coordination, including defects, such as vacancies and self-interstitials. This dissertation highlights the development and application of two EAMs: a Ti potential … more
Date: May 2014
Creator: Gibson, Joshua S.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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New reactions of diazene and related species for modelling combustion of amine fuels

Description: Article discusses how potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerization between the E (trans) and Z (cis) forms of HNNH. This is the accepted manuscript version of the published article.
Date: September 24, 2021
Creator: Marshall, Paul; Rawling, George R. & Glarborg, Peter
Item Type: Refine your search to only Article
Partner: UNT College of Science
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