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Excited State Charge Separation in an Azobenzene-Bridged Perylenediimide Dimer – Effect of Photochemical Trans-Cis Isomerization
Article demonstrating photoinduced charge transfer and separation events in a newly synthesized azobenzene-bridged perylenediimide-dimer (PDI-dimer). Results offer key insights on the role of the azobenzene bridge and the dimer geometry in governing the excited state charge transfer and separation in symmetrically linked PDI dimer.
Date:
September 20, 2021
Creator:
Zink-Lorre, Nathalie; Seetharaman, Sairaman; Gutiérrez-Moreno, David; Fernández-Lázaro, Fernando; Karr, Paul A. & D'Souza, Francis
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.
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
Formal oxo- and aza-[3 + 2] reactions of α-enaminones and quinones: a double divergent process and the roles of chiral phosphoric acid and molecular sieves
Article develops a double divergent process for the reaction of α-enaminones with quinones through facile manipulation of catalyst and additive, leading to structurally completely different products.
Date:
September 21, 2020
Creator:
Luo, Weiwei; Sun, Zhicheng; Fernando, E. H. Nisala; Nesterov, Vladimir N.; Cundari, Thomas R., 1964- & Wang, Hong
System:
The UNT Digital Library
Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength
Article describes an efficient strategy for designing charge-transfer complexes using coinage metal cyclic trinuclear complexes (CTCs).
Date:
September 11, 2020
Creator:
Lu, Zhou; Chilukuri, Bhaskar; Yang, Chi; Rawashdeh, Abdel-Monem M.; Arvapally, Ravi K.; Tekarli, Sammer M. et al.
System:
The UNT Digital Library
Metallic nanoparticle production and exposure/deposition system for toxicological research applications using zebrafish
Article presents a method that provides a novel way to synthesize NPs and expose biological organisms for various toxicological analysis.
Date:
September 3, 2020
Creator:
Nayek, Subhayu; Aguilar, Roberto; Juel, Lauren A. & Verbeck, Guido F.
System:
The UNT Digital Library
New reactions of diazene and related species for modelling combustion of amine fuels
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
System:
The UNT Digital Library
Shared metadata for data-centric materials science
Article describes how the expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. The authors mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows.
Date:
September 14, 2023
Creator:
Ghiringhelli, Luca M.; Baldauf, Carsten; Bereau, Tristan; Brockhauser, Sandor; Carbogno, Chistian; Chamanara, Javad et al.
System:
The UNT Digital Library
Functional Carbon Capsules Supporting Ruthenium Nanoclusters for Efficient Electrocatalytic 99TcO4-/ReO4 Removal from Acidic and Alkaline Nuclear Wastes
Article describes how the selective removal of the β-emitting pertechnetate ion (99TcO4−) from nuclear waste streams is technically challenging. In this article, a practical approach is proposed for the selective removal of 99TcO4− (or its surrogate ReO4−) under extreme conditions of high acidity, alkalinity, ionic strength, and radiation field.
Date:
September 10, 2023
Creator:
Liu, Xiaolu; Xie, Yinghui; Li, Yang; Hao, Mengjie; Chen, Zhongshan; Yang, Hui et al.
System:
The UNT Digital Library