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Degree Department
18 Matching Results
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Effects of covalency on the p-shell photoemission of transition metals: MnO
This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Date:
April 13, 2006
Creator:
Bagus, Paul S. & Ilton, Eugene S.
Object Type:
Article
System:
The UNT Digital Library
Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study
This article discusses ruthenium(II)-mediated carbon-carbon bond formation between acetonitrile and pyrrole.
Date:
September 13, 2005
Creator:
Pittard, Karl A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent; Day, Cynthia S. & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata"
This article gives comment to a previous article published in 'Molecular Pharmaceuticals' titled, "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata."
Date:
January 13, 2015
Creator:
Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
The correlation-consistent composite approach: Application to the G3/99 test set
Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
Date:
September 13, 2006
Creator:
DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Anthracene in Ternary 2-Butoxyethanol + Propanol + Butanol Solvent Mixtures
Article on the solubility of anthracene in ternary 2-butoxyethanol + propanol + butanol solvent mixtures.
Date:
March 13, 1999
Creator:
Deng, Taihe & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl Radical
Article on a computational study of the kinetics of hydrogen abstraction from fluoromethanes by the hydroxyl radical.
Date:
November 13, 1998
Creator:
Schwartz, Martin; Marshall, Paul; Berry, Rajiv; Ehlers, C. J. & Petersson, George A.
Object Type:
Article
System:
The UNT Digital Library
Electrodeposition of Oriented Cerium Oxide Films
This article discusses the process of depositing CeO₂ with a preferred crystalline orientation.
Date:
September 13, 2013
Creator:
Wang, Adele Qi & Golden, Teresa
Object Type:
Article
System:
The UNT Digital Library
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model
This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in benzene and in alkane solvents based on the Abraham model," published in QSAR & Combinatorial Science.
Date:
February 13, 2007
Creator:
Mintz, Christina; Clark, Michael; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Text
System:
The UNT Digital Library
Solubility of Anthracene in Binary Alcohol + 3-Methoxy-1-butanol Solvent Mixtures
Article on the solubility of anthracene in binary alcohol + 3-methoxy-1-butanol solvent mixtures.
Date:
January 13, 1997
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
Development of Surface-SFED Models for Polar Solvents
This article discusses the development of surface-SFED models for polar solvents.
Date:
January 13, 2012
Creator:
Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai
Object Type:
Article
System:
The UNT Digital Library
Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes
This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Date:
February 6, 2017
Creator:
Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin & Guo, Hua
Object Type:
Article
System:
The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
Date:
July 13, 2006
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Mechanism and modeling of the formation of gaseous alkali sulfates
Article on the mechanism and modeling of the formation of gaseous alkali sulfates.
Date:
October 13, 2004
Creator:
Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Inhibition of hydrogen oxidation by HBr and Br2
Article on the inhibition of hydrogen oxidation by HBr and Br2.
Date:
September 13, 2011
Creator:
Dixon-Lewis, Graham; Marshall, Paul; Ruscic, Branko; Burcat, Alexander; Goos, Elke; Cuoci, Alberto et al.
Object Type:
Article
System:
The UNT Digital Library
Process for Synthesizing Oil and Surfactant-free Hyaluronic Acid Nanoparticles and Microparticles
Patent relating to a process for synthesizing oil and surfactant-free hyaluronic acid nanoparticles and microparticles.
Date:
November 3, 2004
Creator:
Hu, Zhibing; Xia, Xiaohu & Tang, Liping
Object Type:
Patent
System:
The UNT Digital Library
Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions
Article discussing phonon engineering in nanostructures and controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions.
Date:
September 13, 2012
Creator:
Mao, R.; Kong, Byoung Don; Kim, Ki Wook; Jayasekera, Thushari; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Object Type:
Article
System:
The UNT Digital Library
Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines
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Use of this item is restricted to the UNT Community
Article discussing an experimental thermochemical study of 6-chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines.
Date:
September 13, 2007
Creator:
Gomes, José R. B.; Vieira, Mónica A. A.; Stovall, Dawn M.; Acree, William E. (William Eugene) & Silva, Maria D. M. C. Ribeiro da
Object Type:
Article
System:
The UNT Digital Library
Partition of solutes from the gas phase and from water to wet and dry di-n-butyl ether: a linear free energy relationship analysis
Article on the partition of solutes from the gas phase and from water to wet and dry di-n-butyl ether and a linear free energy relationship analysis.
Date:
August 13, 2001
Creator:
Abraham, M. H. (Michael H.); Zissimos, Andreas M. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library