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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.
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.
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.)
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.
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)
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.
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
System:
The UNT Digital Library
Henry’s law constants (IUPAC Recommendations 2021)
Article presenting a consistent set of recommendations to express the proportionality coefficient, “Henry’s law constant” of Henry's law.
Date:
December 13, 2021
Creator:
Sander, Rolf; Acree, William E. (William Eugene); De Visscher, Alex; Schwartz, Stephen E. & Wallington, Timothy J.
System:
The UNT Digital Library
Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations
Article reports XPS and DFT findings regarding the O₂ plasma, NH₃ plasma, and NH₃+O₂ plasma treatment of sputter deposited vanadium oxynitride films.
Date:
October 13, 2020
Creator:
Osonkie, A.; Lee, V.; Chukwunenye, P.; Cundari, Thomas R., 1964- & Kelber, Jeffry A.
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.
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
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
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.
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
System:
The UNT Digital Library
Participation of alkali and sulfur in ammonia combustion chemistry: Investigation for ammonia/solid fuel co-firing applications
Article asserts that ammonia (NH3) is a promising carbon-free energy carrier. The authors used experimental characterization and modeling to study the participation of alkali and sulfur species in ammonia conversion in a post-flame environment, focusing on the characteristics of NO emissions and NH3 slip.
Date:
June 13, 2022
Creator:
Weng, Wubin; Li, Zhongshan; Marshall, Paul & Glarborg, Peter
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.
System:
The UNT Digital Library
Promoting bioanalytical concepts in genetics: A TATA box molecularly imprinted polymer as a small isolated fragment of the DNA damage repairing system
Article describes study which demonstrates that a new, stable, artificial TATA (T — thymine, A — adenine) box is recognized by amino acids recognizing the natural TATA box.
Date:
February 13, 2019
Creator:
Bartold, Katarzyna; Pietrzyk-Le, Agnieszka; Lisowski, Wojciech; Golebiewska, Karolina; Siklitskaya, Alexandra; Borowicz, Pawel et al.
System:
The UNT Digital Library
Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g)
Article describes post-flame sulfation of gaseous sodium hydroxide (NaOH) and sodium chloride (NaCl) was investigated with optical in situ measurements at 850 to 1475°C. The combined experimental data, chemical equilibrium calculations and kinetic modeling of the present study support that sulfation of alkali species can occur in the gas phase through homogeneous reactions.
Date:
October 13, 2022
Creator:
Schmid, Daniel; Weng, Wubin; Li, Shen; Karlström, Oskar; Hupa, Mikko; Li, Zhongshan et al.
System:
The UNT Digital Library
Lignocellulosic-Based Activated Carbon-Loaded Silver Nanoparticles and Chitosan for Efficient Removal of Cadmium and Optimization Using Response Surface Methodology
Article expresses how the cadmium-contaminated water body is a worldwide concern for the environment and toxic to human beings and the removal of cadmium ions from drinking and groundwater sustainably and cost-effectively is important. The results showed that synthesized CS-KAC-Ag was a biocompatible and versatile porous filtering material for the decontamination of different toxic metal ions.
Date:
December 13, 2022
Creator:
Mandal, Sujata; Marpu, Sreekar; Omary, Mohammad A.; Dinulescu, Catalin C.; Prybutok, Victor R. & Shi, Sheldon
System:
The UNT Digital Library
Metal-organic framework nanocrystal-derived hollow porousmaterials: Synthetic strategies and emerging applications
Article discusses how the fascinating, functional properties and applications of MOF-derived hollow porous materials primarily lie in their chemical composition, hollow character, and unique porous structure. The authors discuss a comprehensive overview of the synthetic strategies and emerging applications of hollow porous materials derived from MOF-based templates and/or precursors.
Date:
September 13, 2022
Creator:
Lui, Xiaolu; Verma, Guarav; Chen, Zhongshan; Hu, Baowei; Huang, Qifei; Yang, Hui et al.
System:
The UNT Digital Library
Empirical Studies on Effect of Low-Level Laser Treatment on Glioblastoma Multiforme in Combination with Ag-PMMA-PAA Nanoparticles: Paired Red Region Optical-Property Treatment Platform
This article investigates low-level laser therapy for brain tumor treatment. The results provide evidence that the paired optical-driven agents provide a tunable platform that can generate significant U251 cell death increase.
Date:
June 13, 2022
Creator:
Atluri, Rohini; Korir, Daniel K.; Choi, Tae-Youl & Simmons, Denise Perry
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
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
System:
The UNT Digital Library
Charge stabilization via electron exchange: excited charge separation in symmetric, central triphenylamine derived, dimethylaminophenyl–tetracyanobutadiene donor–acceptor conjugates
This article hypothesizes and demonstrates a new mechanism to stabilize the charge separated states via the process of electron exchange among the different acceptor entities in multimodular donor–acceptor conjugates. This work constitutes the first example of stabilizing charge-separated states via the process of electron exchange.
Date:
November 13, 2020
Creator:
Yadav, Indresh S.; Alsaleh, Ajyal Z.; Misra, Rajneesh & D'Souza, Francis
System:
The UNT Digital Library