Resource Type
Partner
Collection
Degree Department
141 Matching Results
Results open in a new window/tab.
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
Object Type:
Article
System:
The UNT Digital Library
Pyrazinacenes exhibit on-surface oxidation-state-dependent conformational and self-assembly behaviours
This article reports pyrazinacenes containing the dihydro-decaazapentacene and dihydro-octaazatetracene chromophores and compares their properties/functions as a model case at an oxidizing metal substrate.
Date:
March 10, 2021
Creator:
MiklÃk, David; Mousavi, S. Fatemeh; BureÅ¡ová, Zuzana; Middleton, Anna; Matsushita, Yoshitaka; Labuta, J. et al.
Object Type:
Article
System:
The UNT Digital Library
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
Date:
September 2, 2021
Creator:
Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
Object Type:
Article
System:
The UNT Digital Library
Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates
Article prepares and characterizes a small series of new [FeFe]-ase biomimics which contain a ferrocenyl diphosphine as a surrogate for the Feâ‚„Sâ‚„ moiety in the H-cluster of the enzyme. Mechanistic details of both proton reduction and Hâ‚‚ oxidation have been studied by DFT allowing speculative reaction schemes to be developed.
Date:
June 6, 2022
Creator:
Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G. et al.
Object Type:
Article
System:
The UNT Digital Library
Electrocatalytic proton-reduction behaviour of telluride-capped triiron clusters: tuning of overpotentials and stabilization of redox states relative to lighter chalcogenide analogues
Article investigating the utility of the non-biological element tellurium as a replacement for the widely biologically-utilized lighter chalcogenides sulfur and selenium in the realm of proton-reduction catalysis.
Date:
May 14, 2020
Creator:
Hrovat, David A.; Richmond, Michael G.; Rahaman, Ahibur; Lisensky, George C.; Browder-Long, Jess; Nordlander, Ebbe et al.
Object Type:
Article
System:
The UNT Digital Library
Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters – diastereomeric control of enantioselectivity
Article presenting research where twenty clusters of the general formula [(μ-H)₂Ru₃(μ₃-S)(CO)₇(μ-P–P*)] (P–P* = chiral diphosphine of the ferrocene-based Walphos or Josiphos families) have been synthesised and characterised.
Date:
February 27, 2020
Creator:
Richmond, Michael G.; Abdel-Magied, Ahmed F.; Theibich, Yusuf; Singh, Amrendra K.; Rahaman, Ahibur; Doverbratt, Isa et al.
Object Type:
Article
System:
The UNT Digital Library
Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model
Article modeling Metal-based bifunctional methane activators using density functional theory. The research yields insight into possible avenues for bio-inspired methane activators.
Date:
February 15, 2021
Creator:
Anderson, Mary E.; Marks, Michael B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Review—Two Different Multiple Photosynthetic Reaction Centers Using Either Zinc Porphyrinic Oligopeptide-Fulleropyrrolidine or Free-Base Porphyrinic Polypeptide-Li+@C60 Supramolecular Complexes
Article presents an overview of two successful examples of photosynthetic reaction center models combined with light-capturing antenna chromophores. This article is part of the JSS Focus Issue on Porphyrins, Phthalocyanines, and Supramolecular Assemblies in Honor of Karl M. Kadish.
Date:
August 10, 2020
Creator:
D'Souza, Francis; Solladié, Nathalie; Fukuzumi, Shunichi; Ohkubo, Kei; Rein, Régis; Saito, Kenji et al.
Object Type:
Article
System:
The UNT Digital Library
Electropolymerizable meso-Tetrakis Biphenyl-Bis(bithiophene) Zinc Porphyrin: Ground and Excited State Properties in Solution and in Films with Axially Coordinated C60
Article presenting research where an electropolymerizable zinc porphyrin carrying eight entities of peripheral bithiophene, 4 was newly designed and synthesized.
Date:
July 9, 2020
Creator:
Ganesan, Ashwin; Shao, Shuai; Seetharaman, Sairaman; Perera, Wijayantha A. & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Flipped and Free: an inverted, active-learning general chemistry course using exclusively OER
Presentation on using a flipped course format and including an open textbook, OpenStax: Chemistry 2e. Flipped courses provide lecture content that is accessible online, and they use class time for active learning activities. It is a part of 2022 University of North Texas Open Access Symposium that was held on March 8, 2022.
Date:
March 8, 2022
Creator:
Petros, Amy K.
Object Type:
Presentation
System:
The UNT Digital Library
Multi-modal surface analysis of porous films under operando conditions
Article presents thin film analogs of practical catalysts that allow for the implementation of surface characterization tools, including advanced microscopy and operando spectroscopy methodologies.
Date:
August 4, 2020
Creator:
Eads, Calley N.; Zhong, Jian-Qiang; Kim, Donghun; Akter, Nusnin; Chen, Zhihengyu; Norton, Angela M. et al.
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction
Article is a study highlighting the mechanistic understanding of the dissolution process of SE415 by biocompatible PEG 400 in the (PEG 400 + water) cosolvent mixture using HSPs, Kirkwood–Buff integrals, and thermodynamic functional parameters for solubility.
Date:
October 15, 2021
Creator:
Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction
This article presents evidence that the binary cosolvent system can be a promising approach for enhanced oral absorption in controlling diabetes mellitus (DM) and associated complications in humans.
Date:
January 2, 2022
Creator:
Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
Object Type:
Article
System:
The UNT Digital Library
Spatial Engineering Direct Cooperativity between Binding Sites for Uranium Sequestration
This article gives a full account of the conceptual and experimental development from randomly distributed functionalities to a convergent arrangement that facilitates cooperative binding is given, thus conferring exceptional affinity toward the analyte of interest. The concept presented here uncovers a new paradigm in the design of efficient sorbent materials by manipulating the spatial distribution to amplify the cooperation of functions.
Date:
December 4, 2020
Creator:
Sun, Qi; Song, Yanpei; Aguila, Briana; Ivanov, Aleksandr S.; Bryantsev, Vyacheslav S. & Ma, Shengqian
Object Type:
Article
System:
The UNT Digital Library
Two-Layer High-Throughput: Effective Mass Calculations Including Warping
Article performing and analyzing two-layer high-throughput calculations.
Date:
February 26, 2022
Creator:
Supka, Andrew; Mecholsky, Nicholas A.; Buongiorno Nardelli, Marco; Curtarolo, Stefano & Fornari, Marco
Object Type:
Article
System:
The UNT Digital Library
Calculation of Abraham Model L-Descriptor and Standard Molar Enthalpies of Vaporization for Linear C7-C14 Alkynes From Gas Chromatographic Retention Index Data
Article determines Abraham model L solute descriptors for an additional 33 linear C7-C14 alkynes based on published gas chromatographic retention indices for solutes eluted from capillary columns coated with squalane and apiezon L stationary phases.
Date:
2021
Creator:
Shanmugam, Neel; Eddula, Shrika; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data
Article determines Abraham model L solute descriptors for 174 additional mono-methyl branched alkanes based on published linear-programmed gas chromatographic retention indices.
Date:
June 18, 2020
Creator:
Liu, Grace; Eddula, Shrika; Jiang, Carina; Huang, Jennifer; Tirumala, Priya; Xu, Angelina et al.
Object Type:
Article
System:
The UNT Digital Library
Soft Metal Cations Trigger Sandwich-Cluster Luminescence of a New Au(I)-Vinylimidazolate Cyclic Trinuclear Complex
Article presenting results from a study where a new gold(I)-vinylimidazolate CTC, 1, was prepared and the formation of highly emissive sandwich adducts with the soft metal cations Cu+, Ag+, and Tl+, 2–4, respectively, was investigated.
Date:
February 14, 2022
Creator:
Lu, Zhou; Burini, Alfredo; McDougald, Roy N., Jr.; Ricci, Simone; Luciani, Lorenzo; Nesterov, Vladimir N. et al.
Object Type:
Article
System:
The UNT Digital Library
Soft Metal Cations Trigger Sandwich-Cluster Luminescence of a New Au(I)-Vinylimidazolate Cyclic Trinuclear Complex
Article presenting research that obtained a new Au(I) CTC bearing the 1-vinylimidazolate ligand and furthered the controllable synthetic pathway to afford heterometallic sandwich-like clusters.
Date:
February 14, 2022
Creator:
Lu, Zhou; Burini, Alfredo; McDougald, Roy N., Jr.; Ricci, Simone; Luciani, Lorenzo; Nesterov, Vladimir N. et al.
Object Type:
Article
System:
The UNT Digital Library
Covalent organic framework nanofluidic membrane as a platform for highly sensitive bionic thermosensation
Article reporting a nanofluidic membrane based on an ionic covalent organic framework (COF) that is capable of intelligently monitoring temperature variations and expressing it in the form of continuous potential differences. This article pioneers a way to explore COFs for mimicking the sophisticated signaling system observed in the nature.
Date:
March 23, 2021
Creator:
Zhang, Pengcheng; Chen, Sifan; Zhu, Changjia; Hou, Linxiao; Xian, Weipeng; Zuo, Xiuhui et al.
Object Type:
Article
System:
The UNT Digital Library
Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature
This article shows a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. This work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.
Date:
April 12, 2021
Creator:
Costa, Marcio; Mera Acosta, Carlos; Padilha, Antonio C.M.; Cerasoli, Frank T.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type:
Article
System:
The UNT Digital Library
PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking
Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.
Date:
January 15, 2020
Creator:
Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang-Hwi et al.
Object Type:
Article
System:
The UNT Digital Library
Exploring NIR Aza-BODIPY-Based Polarity Sensitive Probes with ON-and-OFF Fluorescence Switching in Pluronic Nanoparticles
The articles is about a study of the response of six NIR aza-BODIPY-based and structurally similar fluorophores to polarity and viscosity for incorporation inside Pluronic nanoparticles as switchable fluorescent probes (SFPs). Based on their results, all of these fluorophores were moderately to strongly sensitive to the polarity of the microenvironment. They concluded that attaching amine groups to the fluorophore is not necessary for having strong polarity sensitive probes.
Date:
March 2, 2020
Creator:
Saremi, Bahar; Bandi, Venugopal; Kazemi, Shahrzad; Hong, Yi; D'Souza, Francis & Yuan, Baohong
Object Type:
Article
System:
The UNT Digital Library
Self-reporting molecularly imprinted polymer with the covalently immobilized ferrocene redox probe for selective electrochemical sensing of p-synephrine
Article simultaneously imprinting the p-synephrine 1 template and covalently immobilizing a a ferrocene redox probe in a (bis-bithiophene)-based polymer. The resulting molecularly imprinted polymer (MIP) was deposited on the Pt electrode as a thin film to form a redox self-reporting MIP film-based chemosensor.
Date:
June 10, 2021
Creator:
Lach, Patrycja; Cieplak, Maciej; Noworyta, Krzysztof R.; Pieta, Piotr; Lisowski, Wojciech; Kalecki, Jakub et al.
Object Type:
Article
System:
The UNT Digital Library