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Effects of covalency on the p-shell photoemission of transition metals: MnO

Description: 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.
Partner: UNT College of Arts and Sciences
open access

The correlation-consistent composite approach: Application to the G3/99 test set

Description: 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.
Partner: UNT College of Arts and Sciences
open access

Electrodeposition of Oriented Cerium Oxide Films

Description: This article discusses the process of depositing CeO₂ with a preferred crystalline orientation.
Date: September 13, 2013
Creator: Wang, Adele Qi & Golden, Teresa
Partner: UNT College of Arts and Sciences
open access

Henry’s law constants (IUPAC Recommendations 2021)

Description: 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.
Partner: UNT College of Science
open access

Development of Surface-SFED Models for Polar Solvents

Description: 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
Partner: UNT College of Arts and Sciences
open access

Participation of alkali and sulfur in ammonia combustion chemistry: Investigation for ammonia/solid fuel co-firing applications

Description: 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
Partner: UNT College of Science
open access

Inhibition of hydrogen oxidation by HBr and Br2

Description: 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.
Partner: UNT College of Arts and Sciences
open access

Promoting bioanalytical concepts in genetics: A TATA box molecularly imprinted polymer as a small isolated fragment of the DNA damage repairing system

Description: 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.
Partner: UNT College of Science
open access

Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g)

Description: 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.
Partner: UNT College of Science
open access

Lignocellulosic-Based Activated Carbon-Loaded Silver Nanoparticles and Chitosan for Efficient Removal of Cadmium and Optimization Using Response Surface Methodology

Description: 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
Partner: UNT College of Science
open access

Metal-organic framework nanocrystal-derived hollow porousmaterials: Synthetic strategies and emerging applications

Description: 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.
Partner: UNT College of Science
open access

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

Description: 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
Partner: University of North Texas

Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines

Description: 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.
Access: Restricted to UNT Community Members. Login required if off-campus.
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
Partner: UNT College of Arts and Sciences
open access

Charge stabilization via electron exchange: excited charge separation in symmetric, central triphenylamine derived, dimethylaminophenyl–tetracyanobutadiene donor–acceptor conjugates

Description: 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
Partner: UNT College of Science
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