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Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
Article presenting a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. The parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which were collected in the Solv@TUM database presented here. The accuracy of the optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise.
Date:
August 3, 2018
Creator:
Acree, William E. (William Eugene); Hille, Christoph; Ringe, Stefan; Deimel, Martin; Kunkel, Christian; Reuter, Karsten et al.
Object Type:
Article
System:
The UNT Digital Library
Genome Mining of Plant NPFs Reveals Varying Conservation of Signature Motifs Associated With the Mechanism of Transport
This article focuses on four structural features of nitrate peptide families/proton-coupled oligopeptide transporters/peptide transporters that have been shown by structural and functional studies to be essential to proton-coupled symport transport.
Date:
December 4, 2018
Creator:
Longo, Antonella; Miles, Nicholas W. & Dickstein, Rebecca
Object Type:
Article
System:
The UNT Digital Library
Local and Systemic Metabolic Responses during Light-Induced Rapid Systemic Signaling
This article reports that local application of light stress to one rosette leaf of bolting Arabidopsis (Arabidopsis thaliana) plants resulted in a metabolic response that encompassed local, systemic and transport tissues, demonstrating a high degree of physical and metabolic continuity between different tissues throughout the plant.
Date:
December 2018
Creator:
Choudhury, Feroza K.; Devireddy, Amith R.; Azad, Rajeev K.; Shulaev, Vladimir & Mittler, Ron
Object Type:
Article
System:
The UNT Digital Library
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
Date:
November 29, 2018
Creator:
Ingle, Brandall L.; Shrestha, Bibesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures
This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
Date:
November 26, 2018
Creator:
Costa, Marcio; Costa, Antônio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type:
Article
System:
The UNT Digital Library
Effects of Strategically Placed Water Droplets on Monolayer Growth of Molybdenum Disulfide
This article presents results of molybdenum disulfide monolayer (MoS₂) growth by strategically placing water droplets on the growth substrate and/or in the source prior to its loading in the growth chamber.
Date:
November 21, 2018
Creator:
Jiang, Yan; Lin, Yuankun; Cui, Jingbiao & Philipose, Usha
Object Type:
Article
System:
The UNT Digital Library
Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)
This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date:
November 20, 2018
Creator:
Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type:
Article
System:
The UNT Digital Library
Diabetes Treatment with Sunshine
Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Sujata Argawal presents her research methods, findings, and its significance in non-technical language.
Date:
November 17, 2018
Creator:
Argawal, Sujata
Object Type:
Video
System:
The UNT Digital Library
Immunized Plants: An Answer to Global Hunger
Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Devasantosh Mohanty presents his research methods, findings, and its significance in non-technical language.
Date:
November 17, 2018
Creator:
Mohanty, Devasantosh
Object Type:
Video
System:
The UNT Digital Library
Improving Reliability and Failure Prevention in Automobile Microelectronics
Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Muthappan Asokan presents his research methods, findings, and its significance in non-technical language.
Date:
November 17, 2018
Creator:
Asokan, Muthappan
Object Type:
Video
System:
The UNT Digital Library
A random walk version of Robbins' problem: small horizon
This article considers an analogous problem in which the observed random variables are the steps of a symmetric random walk. Assuming continuously distributed step sizes, it describes the optimal stopping rules for the cases n = 2 and n = 3 in two versions of the problem: a "full information" version in which the actual steps of the random walk are disclosed to the decision maker; and a "partial information" version in which only the relative ranks of the positions taken by the random walk are observed. When n = 3, the optimal rule and expected rank depend on the distribution of the step sizes. The authors give sharp bounds for the optimal expected rank in the partial information version, and fairly sharp bounds in the full information version.
Date:
November 17, 2018
Creator:
Allaart, Pieter C. & Allen, Andrew
Object Type:
Article
System:
The UNT Digital Library
Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing
This article describes the construction of a novel luminescent azo-linked polymer from 1,3,6,8-tetra(4--aminophenyl)pyrene using a copper(I)-catalyzed oxidative homocoupling reaction.
Date:
August 6, 2018
Creator:
El-Kadri, Oussama M.; Tessema, Tsemre-Dingel; Almotawa, Ruaa M.; Arvapally, Ravi K.; Al-Sayah, Mohammad H.; Omary, Mohammad A. et al.
Object Type:
Article
System:
The UNT Digital Library
Computational Topology Techniques Help To Solve A Long-Lasting Forensic Dilemma: Aldo Moro's Death
The article shows how a recently-introduced method from algebraic topology, namely proximal planar vortex 1-cycles, might be helpful in detecting hidden features of the shapes and holes in images, therefore contributing to the solution of both cold and fresh forensic cases. They apply this technique in a recent case, Aldo Moro's death.
Date:
November 13, 2018
Creator:
Peters, James F. & Tozzi, Arturo
Object Type:
Article
System:
The UNT Digital Library
Rapid Responses to Abiotic Stress: Priming the Landscape for the Signal Transduction Network
This article proposes that the integration of these signals is mediated through pulses of gene expression that are coordinated through out the plant in a systemic manner by the ROS/Ca⁺² waves.
Date:
November 3, 2018
Creator:
Kollist, Hannes; Zandalinas, Sara I.; Sengupta, Soham; Nuhkat, Maris; Kangasjärvi, Jaakko & Mittler, Ron
Object Type:
Article
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library
Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate
Access:
Use of this item is restricted to the UNT Community
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Date:
October 29, 2018
Creator:
Poddutoori, Prashanth K.; Kandrashkin, Yuri E.; Obondi, Christopher O.; D'Souza, Francis & van der Est, Art
Object Type:
Article
System:
The UNT Digital Library
The 2019 materials by design roadmap
This roadmap article presents an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.
Date:
October 24, 2018
Creator:
Alberi, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al.
Object Type:
Article
System:
The UNT Digital Library
Combined effects of elevated temperature and Deepwater Horizon oil exposure on the cardiac performance of larval mahi-mahi, Coryphaena hippurus
This article investigates physiological responses of larval fish to interactions between anthropogenic crude oile xposure andn atural factors.
Date:
October 17, 2018
Creator:
Perrichon, Prescilla; Mager, Edward M.; Pasparakis, Christina; Stieglitz, John D.; Benetti, Daniel D.; Grosell, Martin et al.
Object Type:
Article
System:
The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand
This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date:
October 11, 2018
Creator:
Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type:
Article
System:
The UNT Digital Library
An “ideal lignin” facilitates full biomass utilization
This article describes the ideal nature of the Catechyl lignin (C-lignin) via a revised compositional characterization of the vanilla seed coat fiber, new features of the C-lignin's reactivity and stability, and successful attempts at converting it to monomers in near-quantitative yields.
Date:
September 28, 2018
Creator:
Li, Yanding; Shuai, Li; Kim, Hoon; Hussain Motagamwala, Ali; Mobley, Justin K.; Yue, Fengxia et al.
Object Type:
Article
System:
The UNT Digital Library
Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction
Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).
Date:
September 27, 2018
Creator:
de Jesus, Janella; Bunch, Josephine; Verbeck, Guido F.; Webb, Roger P.; Costa, Catia; Goodwin, Richard J. A. et al.
Object Type:
Article
System:
The UNT Digital Library
Parametric nondifferentiable multiobjective fractional programming under (b;Ψ; Φ; ρ)-univexity
This article is concerned with optimality conditions and duality results for nondifferentiable multi-objective fractional programming problems.
Date:
September 27, 2018
Creator:
Antczak, Tadeusz & Verma, Ram U.
Object Type:
Article
System:
The UNT Digital Library
Convective oxygen transport during development in embryos of the snapping turtle Chelydra serpentina
This article describes a study investigating the maturation of convective oxygen transport in embryos of the snapping turtle (Chelydra serpentina). Measurements included: mass, oxygen consumption, heart rate, blood oxygen content and affinity and blood flow distribution at 50%, 70% and 90% of the incubation period.
Date:
September 24, 2018
Creator:
Sartori, Marina R.; Kohl, Zachary F.; Taylor, Edwin W.; Abe, Augusto S. & Crossley, Dane A., II
Object Type:
Article
System:
The UNT Digital Library
A dynamic model of lignin biosynthesis in Brachypodium distachyon
Article proposes a dynamic mathematical model that integrates various datasets and other information regarding the lignin pathway in Brachypodium distachyon and permits explanations for some counterintuitive observations.
Date:
September 19, 2018
Creator:
Faraji, Mojdeh; Fonseca, Luis L.; Escamilla-Treviño, Luis; Barros-Rios, Jaime; Engle, Nancy L.; Yang, Zamin K. et al.
Object Type:
Article
System:
The UNT Digital Library