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Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings
Article describes how continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, and to address these challenges, the authors present the implementation of a double-cell formalism, in which the simulation cell used for the continuum environment is uncoupled from the one used for the electronic-structure simulation of the quantum-mechanical system.
Date:
August 1, 2023
Creator:
Medrano, G.; Bainglass, E. & Andreussi, O.
Object Type:
Article
System:
The UNT Digital Library
Optical Pump Terahertz Probe (OPTP) and Time Resolved Terahertz Spectroscopy (TRTS) of emerging solar materials Editor’s Pick
Article describes how photoconductivity is the crucial benchmark to assess the potential of any emerging material for future solar applications. This tutorial aims to familiarize the reader with the main THz techniques used to explore emerging materials.
Date:
July 19, 2023
Creator:
Neu, Jens
Object Type:
Article
System:
The UNT Digital Library
Nonlinear frequency analysis of porous Bi directional functionally graded beams utilizing reddy shear deformation theory
Article describes how the nonlinear frequency response of bi-directional functionally graded porous beams experienced range of various end conditions is investigated in this work. The findings are presented to aid in future research into the effects of various gradient indices, vibration amplitude ratios, porosity coefficients, shear and elastic substrate parameters, boundary conditions, and vibration frequencies on the bi-directional functionally graded beams.
Date:
September 3, 2023
Creator:
Forghani, Mohammadamin; Bazarganlari, Yousef; Zahedinejad, Parham & Kazemzadeh-Parsi, Mohammad Javad
Object Type:
Article
System:
The UNT Digital Library
Histological features of non-alcoholic fatty liver disease revealed in response to mixed vehicle emission exposure and consumption of a high-fat diet in wildtype C57Bl/6 male mice
Article describes how non-alcoholic fatty liver disease (NAFLD) is currently plaguing the population at pandemic proportions and is expected to become more prevalent over the next decade. The authors investigated the hypothesis that exposure to a mixture of gasoline and diesel engine emissions (MVE), coupled with the concurrent consumption of a HF diet, promotes the development of a NAFLD phenotype within the liver.
Date:
June 6, 2023
Creator:
Schneider, Leah J.; Santiago, Isabella; Johnson, Bailee; Stanley, Analana Hays; Penaredondo, Bea & Lund, Amie K.
Object Type:
Article
System:
The UNT Digital Library
Integrating low-cost sensor monitoring, satellite mapping, and geospatial artificial intelligence for intra-urban air pollution predictions☆
Article describes how there is a growing need to apply geospatial artificial intelligence analysis to disparate environmental datasets to find solutions that benefit frontline communities. This research addresses these challenges by leveraging a strategically deployed, extensive low-cost sensor (LCS) network that was rigorously calibrated through an optimized neural network.
Date:
May 18, 2023
Creator:
Liang, Lu; Daniels, Jacob; Bailey, Colleen; Hu, Leiqiu; Phillips, Ronney & South, John
Object Type:
Article
System:
The UNT Digital Library
Evolution of microstructure and mechanical properties in gas tungsten arc welded dual-phase Fe50Mn30Co10Cr10 high entropy alloy
Article describes how in recent years, high entropy alloys (HEAs) have been shown to be promising alternatives to common engineering alloys, depending on their composition and thermomechanical processing. In the present work, Gas Tungsten Arc Welding (GTAW) was used to achieve defect-free joints based on a novel transformation induced plasticity (TRIP) Fe50Mn30Co10Cr10 HEA.
Date:
June 3, 2023
Creator:
Lopes, J. G.; Agrawal, Priyanka; Shen, Jiajia; Schell, N.; Mishra, R. S. & Oliveira, J. P.
Object Type:
Article
System:
The UNT Digital Library
Quantification of Botrytis cinerea Growth in Arabidopsis thaliana
Article describes how yield losses attributed to plant pathogens pose a serious threat to plant productivity and food security. Here, the authors describe two methods to quantify B. cinerea development in Arabidopsis thaliana genotypes through measurements of lesion development and quantification of fungal genomic DNA in infected tissues.
Date:
August 20, 2023
Creator:
Scholz, Patricia; Chapman, Kent Dean; Ischebeck, Till & Guzha, Athanas
Object Type:
Article
System:
The UNT Digital Library
Analysis of Pectin-derived Monosaccharides from Arabidopsis Using GC–MS
Article describes how pectin is a complex polysaccharide present in the plant cell wall, whose composition is constantly remodeled to adapt to environmental or developmental changes. Here, authors describe a quick and efficient gas chromatography–mass spectrometry (GC–MS)-based method that allows the differential analysis of pectin monosaccharide composition in plants under different conditions or between mutant plants and their respective wild types.
Date:
August 20, 2023
Creator:
Scholz, Patricia; Chapman, Kent Dean; Ischebeck, Till & Guzha, Athanas
Object Type:
Article
System:
The UNT Digital Library
Linking random forest and auxiliary factors for extracting the major economic forests in the mountainous areas of southwestern Yunnan Province, China
Article describes how forests are generally extracted from remotely sensed images based on the spectral features, ignoring other important auxiliary information, and the techniques of precise extraction need to be further improved. By using the Sentinel–2 image and auxiliary factors (AFs) including site conditions (SCs) and vegetation indices (VIs), the random forest model with AFs (RF–AFs) was adopted for the extraction of the economic forests in Lancang County, which is a mountainous area with rich biodiversity and is witnessing rapid development of economic forests in Yunnan province of China.
Date:
February 24, 2023
Creator:
Huang, Pei; Zhao, Xiaoqing; Pu, Junwei; Gu, Zexian; Feng, Yan; Zhou, Shijie et al.
Object Type:
Article
System:
The UNT Digital Library
First-principles property assessment of hybrid formate perovskites
Article discusses how hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, the authors seek to focus on the comprehensive property assessment of a large number of formate perovskites.
Date:
August 17, 2023
Creator:
Popoola, Abduljelili; Ghosh, P. S.; Kingsland, Maggie; Kashikar, Ravi; DeTellem, D.; Xu, Yixuan et al.
Object Type:
Article
System:
The UNT Digital Library
Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort
Article describes how pathogenic germline variants in the protection of telomeres 1 gene (POT1) have been associated with predisposition to a range of tumor types, including melanoma, glioma, leukemia and cardiac angiosarcoma. The authors sequenced all coding exons of the POT1 gene in 2928 European-descent melanoma cases and 3298 controls, identifying 43 protein-changing genetic variants.
Date:
December 20, 2022
Creator:
Simonin-Wilmer, Irving; Ossio, Raul; Leddin, Emmett M.; Harland, Mark; Pooley, Karen A.; Martil de la Garza, Mauricio Gerardo et al.
Object Type:
Article
System:
The UNT Digital Library
Haptoglobin Gene Expression and Anthracycline-Related Cardiomyopathy in Childhood Cancer Survivors: A COG-ALTE03N1 Report
Article describes how anthracycline-related cardiomyopathy is a leading cause of premature death in childhood cancer survivors. The authors interrogated differentially expressed genes (DEGs) to identify genetic variants serving regulatory functions or genetic variants not easily identified when using genomewide array platforms.
Date:
February 7, 2023
Creator:
Singh, Purnima; Crossman, David K.; Zhou, Liting; Wang, Xuexia; Sharafeldin, Noha; Hageman, Lindsey et al.
Object Type:
Article
System:
The UNT Digital Library
Collaborative Research: Conference: Texas-Oklahoma Representations and Automorphic forms (TORA)
Data management plan for the grant, "Collaborative Research: Conference: Texas-Oklahoma Representations and Automorphic forms (TORA)."
Date:
2024-01-01/2026-12-31
Creator:
Beneish, Lea
Object Type:
Text
System:
The UNT Digital Library
CAREER: Orbital-based Descriptors for Dynamical Properties of Quantum Defects
Data management plan for the grant, "CAREER: Orbital-based Descriptors for Dynamical Properties of Quantum Defects."
Date:
2024-04-01/2029-03-31
Creator:
Wang, Yuanxi
Object Type:
Text
System:
The UNT Digital Library
Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products
This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.
Date:
June 11, 2021
Creator:
Kahlert, Lukas; Bernardi, Darlon; Hauser, Maurice; Lóca, Laura P.; Berlinck, Roberto G. S.; Skellam, Elizabeth et al.
Object Type:
Article
System:
The UNT Digital Library
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
Object Type:
Article
System:
The UNT Digital Library
Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans
This article investigates the role of the highly conserved α,β-hydrolase enzymes PyiE and ORFZ during the biosynthesis of pyrichalasin H and the ACE1 metabolite, respectively, using gene knockout and complementation techniques. Taken together the results suggest that the α,β-hydrolase enzymes are essential for first ring cyclisation, but the precise nature of the intermediates remains to be determined.
Date:
November 4, 2020
Creator:
Zhang, Haili; Hantke, Verena; Bruhnke, Pia; Skellam, Elizabeth & Cox, Russell J.
Object Type:
Article
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
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:
Miklík, David; Mousavi, S. Fatemeh; Burešová, Zuzana; Middleton, Anna; Matsushita, Yoshitaka; Labuta, J. et al.
Object Type:
Article
System:
The UNT Digital Library
Long-range nonspreading propagation of sound beam through periodic layered structure
Article analyzing dispersion of sound in a solid-fluid layered structure and found a flex point on the isofrequency curve where D vanishes for given direction of propagation and frequency. Nonspreading propagation is experimentally observed in a water steel lattice of 75 periods (~1 meter long) and occurs in the regime of anomalous dispersion and strong acoustic anisotropy when the effective mass along periodicity is close to zero. Under these conditions the incoming beam experiences negative refraction of phase velocity leading to backward wave propagation. The observed effect is explained using a complete set of dynamical equations and our effective medium theory.
Date:
September 2, 2020
Creator:
Zubov, Yurii; Djafari-Rouhani, Bahram; Jin, Yuqi; Sofield, Mathew; Walker, Ezekiel; Neogi, Arup et al.
Object Type:
Article
System:
The UNT Digital Library
Effect of increased embryonic temperature during developmental windows on survival, morphology and oxygen consumption of rainbow trout (Oncorhynchus mykiss)
This article applies a developmental 3-dimensional critical window experimental design for a vertebrate, using time, temperature, and phenotypic response (i.e., variables measured). To assess thermal effects on fish development, the authors examined trout hatchling phenotypes following rearing in constant temperatures (5, 10, 15 and 17.5 °C) and following exposure to increased temperature above 5 °C during specific developmental windows.
Date:
November 2, 2020
Creator:
Melendez, Christopher L. & Mueller, Casey A.
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
Team Resilience in Complex and Turbulent Environments: The Effect of Size and Density of Social Interactions
This article addresses the question of how teams cope with environmental threats by investigating two drivers of team resilience: the team size and the density of social interactions among team members.
Date:
July 24, 2018
Creator:
Giannoccaro, Ilaria; Massari, Giovanni F. & Carbone, Giuseppe
Object Type:
Article
System:
The UNT Digital Library
Topological View of Flows Inside the BOLD Spontaneous Activity of the Human Brain
Article describes study which found that persistent, recurring blood oxygen level dependent (BOLD) signals in triangulated rs-fMRI videoframes display previously undetected topological findings, i.e., vortex structures that cover brain activated regions.
Date:
April 22, 2020
Creator:
Don, Arjuna P. H.; Peters, James F.; Ramanna, Sheela & Tozzi, Arturo
Object Type:
Article
System:
The UNT Digital Library