cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
A Vector Field Method for Non-Trapping, Radiating Spacetimes
Creators: name: Oliver, Jesús
Publisher: name: arXiv
Year: 2014
Subjects: subject: Analysis of PDEs (math.AP)
subject: FOS: Mathematics

description: We study the global decay properties of solutions to the linear wave equation in 1+3 dimensions on time-dependent, weakly asymptotically flat spacetimes. Assuming non-trapping of null geodesics and a local energy decay estimate, we prove that sufficiently regular solutions to this equation have bounded conformal energy. As an application we also show a conformal energy estimate with vector fields applied to the solution as well as a global $L^{\infty}$ decay bound in terms of a weighted norm on initial data. For solutions to the wave equation in these dynamical backgrounds, our results reduce the problem of establishing the classical pointwise decay rate t^{-3/2} in the interior and t^{-1} along outgoing null cones to simply proving that local energy decay holds.
description: 37 pages. V2: typos corrected; changed definition of the higher norms in order to improve readability. V3: References updated. Published in the Journal of Hyperbolic Differential Equations
Conservation laws of partial differential equations: Symmetry, adjoint symmetry and nonlinear self-adjointness
Creators: name: Zhang, Zhi-Yong
Publisher: name: arXiv
Year: 2014
Subjects: subject: Mathematical Physics (math-ph)
subject: Exactly Solvable and Integrable Systems (nlin.SI)
subject: FOS: Physical sciences

description: Nonlinear self-adjointness method for constructing conservation laws of partial differential equations (PDEs) is further studied. We show that any adjoint symmetry of PDEs is a differential substitution of nonlinear self-adjointness and vice versa. Consequently, each symmetry of PDEs corresponds to a conservation law via a formula if the system of PDEs is nonlinearly self-adjoint with differential substitution. As a byproduct, we find that the set of differential substitutions includes the set of conservation law multipliers as a subset. The results are illustrated by three typical examples.
Simulated precipitation change drives plant diversity and biomass change in the desert steppe
Creators: name: Wang, Yuehua
name: Li, Haigang
name: Sun, Hailian
name: Shen, Tingting
name: Song, Xiaohui
name: Wang, Zhanwen
name: Wang, Zhongwu
name: Han, Guodong
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: FOS: Biological sciences
subject: 20199 Astronomical and Space Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Plant Biology

description: There is a large uncertainty regarding the direction and magnitude of projected changes in the pattern and quantity of precipitation in future climate change scenarios. As changes in precipitation are likely to greatly impact plant diversity and biomass in desert ecosystems, we undertook a water addition/exclusion experiment to quantify the responses of plant diversity and biomass. To quantify the short-term impacts of changing the quantity of precipitation on plant species diversity and productivity in a desert steppe ecosystem. A simulated precipitation manipulation (addition and exclusion) experiment was made with four treatments: precipitation decreased by 50% (P-50%), precipitation increased by 50% (P+50%), precipitation increased by 100% (P+100%) and natural precipitation (Control). The richness of annual and biennial species was related to treatment; above-ground biomass increased in dry years in the P+100% treatment. Water addition had no statistically significant impacts on below-ground biomass. Increase in above-ground biomass with added precipitation in a drought year was mainly contributed by perennial grasses, suggesting that, from a management point of view, perennial grasses should be the focus of mitigation of projected future precipitation changes.
The functional substitution approach as a tool to build a database of alternatives to PFAS
Creators: name: Figuière, Romain
name: Miaz, Luc
name: Savvidou, Eleni
name: Cousins, Ian
Publisher: name: Zenodo
Year: 2023

description: The goal of this study is to build a database of alternatives to PFAS based on the functional substitution approach in order to identify the technical functions, end use functions and services provided by PFAS in each of their uses. The aim of the database is for the user to understand the reason why PFAS are used in certain consumer/industrial applications, and to determine whether alternatives are available.
The poster has been presented during the 2023 Association for the Advancement of Alternatives Assessment (A4) International Symposium, from October 24th to October 26th.
Stationary compressible Navier Stokes Equations with inflow condition in domains with piecewise analytical boundaries
Creators: name: Mucha, Piotr B.
name: Piasecki, Tomasz
Publisher: name: arXiv
Year: 2014
Subjects: subject: Analysis of PDEs (math.AP)
subject: FOS: Mathematics
subject: 35Q30, 76N10

description: We show the existence of strong solutions in Sobolev-Slobodetskii spaces to the stationary compressible Navier-Stokes equations with inflow boundary condition. Our result holds provided certain condition on the shape of the boundary around the points where characteristics of the continuity equation are tangent to the boundary, which holds in particular for piecewise analytical boundaries. The mentioned situation creates a singularity which limits regularity at such points. We show the existence and uniqueness of regular solutions in a vicinity of given laminar solutions under the assumption that the pressure is a linear function of the density. The proofs require the language of suitable fractional Sobolev spaces. In other words our result is an example where application of fractional spaces is irreplaceable, although the subject is a classical system.
Complexing properties of 2-pyridylphoshonate and 2-pyridylsulfonate ligands for Zn2+ and Ag+ central atoms
Creators: name: Vargová, Zuzana
name: Rendošová, Michaela
name: Saksová, Silvia
name: Gyepes, Róbert
name: Vilková, Mária
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences

description: The Zn2+/Ag+-pypo and pysu (pypo = 2-pyridylphosphonate, pysu = 2-pyridylsulfonate) complexes speciation in aqueous solution at I = 0.1 M (KNO3) and 25 °C is described in detail under our experimental synthetic conditions. Protonation and stability constants were determined, and distribution diagrams show protonated and deprotonated complexes formation in the case of Zn2+/Ag+ pypo/pysu binary system, respectively. Moreover, the new complex, {[Zn(H2pypo)2(H2O)2]}n(ClO4)2n·2nH2O, was isolated and its spectral and structural properties were determined. An unusual pypo bidentate coordination mode is described and compared with published ones.
Scope of Magnetic Tunnel Junction Based Molecular Electronics and Spintronics Devices
Creators: name: Tyagi, Pawan
name: Friebe, Edwards
name: Baker, Collin
Publisher: name: arXiv
Year: 2014
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: Dream of developing molecule-based logic and memory device is more than 70-year-old. Presently, molecule-based devices are also considered for quantum computation hardware. The recent studies have shown the molecule connected to metal leads can perform the qubit-based logic operation. This is an interesting question of why experimental progress is still very slow even when the scope of molecule-based devices may govern the advancement of next-generation logic and memory devices for the highest possible computer technologies. Molecules have the potential to be unmatched device elements as chemists can mass-produce an endless variety of molecules with novel optical, magnetic, and charge transport characteristics. However, the biggest challenge is to connect two metal leads to target molecules and develop a robust and versatile device fabrication technology that can be adopted for commercial-scale mass production. This paper discusses the distinct advantages of utilizing commercially successful magnetic tunnel junctions as a vehicle for developing molecular electronics and molecular spintronics devices. We describe the use of a tunnel junction with the exposed sides as a testbed for molecular devices. On the exposed sides of a tunnel, junction molecules are bridged across an insulator by chemically bonding with the two metal electrodes; sequential growth of metal-insulator-metal layers ensures that separation between two metal electrodes is controlled by the insulator thickness to the molecular device length scale. Here we also strongly emphasize a need for close collaboration between chemists and magnetic tunnel junction researchers. Such partnerships will have a strong potential to develop magnetic tunnel junction based molecular devices for the futuristic areas such as memory devices, magnetic metamaterials, and high sensitivity biosensors.
description: 27 pages, 10 figure. Published in World Scientific Publishing journal after peer review. Full Text also available from publisher website
Impact of superior ophthalmic vein thrombosis: a case series and literature review
Creators: name: van der Poel, Nicolien A.
name: de Witt, Kornelis D.
name: van den Berg, René
name: de Win, Maartje M.
name: Mourits, Maarten P.
Publisher: name: Taylor & Francis
Year: 2018
Subjects: subject: Space Science
subject: Medicine
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Hematology
subject: 60506 Virology

description: Purpose: To present nine new cases of superior ophthalmic vein thrombosis (SOVT) and compare these with the literature, and to assess the impact of SOVT for the clinician. Methods: Using the data bases of the Department of Ophthalmology of the AMC, we searched for patients with radiologically evidenced SOVT between January 2006 and December 2014. In addition, a PubMed search, using the mesh term ‘superior ophthalmic vein thrombosis’, was done. Results: We found nine patients with SOVT. In three patients, SOVT was related to dural arteriovenous fistulae. In one patient, it was caused by the acute reversal of warfarin by vitamin K. In two patients, an infectious cause was found. In three patients, the cause of SOVT was not found despite screening for coagulation and other disorders. All patients presented with eyelid swelling, proptosis, and/or motility impairment. We found complete recovery in four patients. Three patients had mild sequelae and two patients had severe visual impairment. In the literature, we found 60 cases reporting on SOVT with various aetiologies. Clinical presentation, treatment modalities, and outcomes were comparable to our findings. Conclusion: Our case series and literature review show that SOVT can occur simultaneously with cavernous sinus thrombosis (CST) but can also be a separate entity. Clinical presentation can mimic orbital cellulitis (OC) or CST and when no signs of OC can be found, an alternative cause for SOVT should be sought. When timely and adequate treatment is conducted, the prognosis is predominantly favourable.
Testing the correlation of rocks east and west of the Harrison Lake Shear Zone: Implications for the eastern boundary of the Insular Superterrane
Creators: name: Dorsey, Malcolm Scott
Publisher: name: Science
Year: 2018
Subjects: subject: Geology
subject: FOS: Earth and related environmental sciences
subject: Harrison Lake
subject: Geochronology
subject: Structure
subject: Southwest British Columbia
subject: Nooksack-Harrison
subject: Southwest British Columbia Terranes
subject: Geology

description: Located in southwest British Columbia the Harrison Lake Shear Zone (HLSZ) is one of a number of west-verging faults that form the Coast Belt Thrust System, which developed along the inboard margin of the Insular superterrane as it collided with the western margins of ancestral North America. Within the southern Coast Belt the inboard margin of the Insular superterrane is thought to occur along the Central Coast Belt Detachment (CCBD). The HLSZ has historically been interpreted as an intra-terrane fault and thus not considered a potential candidate for the inboard margin of the Insular superterrane, due to previous studies correlating the Peninsula and Brokenback Hill assemblages west of the HLSZ with metamorphosed Slollicum schist to the east. Point counting analysis, detrital zircon U-Pb geochronology, and calculated Maximum Depositional Ages (MDAs) of 7 samples, reported here, indicate this stratigraphic correlation may not be sound. Samples west of the HLSZ yield MDAs between 138 ± 0.6 Ma and 93 ± 0.8 Ma, and contain small populations of Paleozoic and Precambrian zircon grains. East of the HLSZ, samples from the Slollicum schist contain only Mesozoic grains yielding MDAs of 120 ± 1.1 Ma to 112 ± 0.7 Ma. Differing sandstone compositions also suggest that rocks west and east of the HLSZ derive from two separate source regions and were later juxtaposed by the HLSZ. The contention that prior correlations may not be valid is also supported by spatio-temporal variations in the timing of magmatism west and east of the HLSZ. West of the HLSZ magmatism is most active from 180 Ma to 70 Ma, with a lull in magmatism between 140 Ma and 120 Ma, whereas magmatism to the east is continuous from 120 Ma to 60 Ma. These findings suggest the HLSZ may mark the eastern boundary of the Insular Superterrane, not the CCBD. Because the HLSZ is not cross-cut by plutons until the late Paleogene, it is also proposed that by recognizing the HLSZ as a major terrane boundary the middle Cretaceous constraint on the timing of movement between the Insular and Intermontane superterranes in the southern Coast Belt is removed.
Investigating Direct Heteroarylation Reactivity in the Synthesis of π-Conjugated Materials for use in Organic Solar Cells
Creators: name: Payne, Abby-Jo
Publisher: name: Science
Year: 2018
Subjects: subject: Chemistry--Organic
subject: Energy
subject: Materials Science

description: This thesis is focused on applying direct heteroarylation as an efficient synthetic route to access new π-conjugated molecular materials for use in organic solar cells. Chapter one introduces π-conjugated materials, organic solar cells, and design considerations in the development of sustainable and efficient methods towards accessing high-performance materials. Chapter two introduces a novel π-conjugated building block, indoloquinoxaline, which is available from inexpensive starting materials and can be accessed from a modular and high yielding synthesis. Its materials’ properties are investigated through its incorporation as a terminal unit in three different molecular constructs (1-3) using Stille couplings and the more economical direct heteroarylation coupling. Building directly from this work, chapter three focuses on the use of the indoloquinoxaline building block and its fluorinated derivative to access a series of π-extended squaraine dyes (4-7) via Sonogashira and direct heteroarylation couplings expanding the substrate scope of the latter more versatile and atom-economical cross-coupling. Chapter four applies the synthetic methods developed in chapters two and three and extends these principles to the design and synthesis of an asymmetric π-conjugated molecular structure combining the organic dyes, perylene diimide, diketopyrrolopyrrole, and indoloquinoxaline in a linear fashion via direct heteroarylation (8). The asymmetric compound 8 is exploited for its low energy absorption as a non-fullerene acceptor in organic solar devices. Adapting the synthetic protocols from chapter four, chapter five explores the incorporation and effect of a rylene building block new to organic electronics, N-(alkyl)benzothioxanthene- 3,4-dicarboximide (BTXI), on materials properties in order to learn more about its potential use in organic electronic applications (9-11). The three molecular semiconductors (9-11) are compared and evaluated in organic thin-film transistors and organic solar cells. Chapter six concludes this thesis detailing unprecedented direct heteroarylation reactivity which is uncovered and exploited in order to access a novel tetrameric perylene diimide (12) non-fullerene acceptor for organic solar cell applications.
Copper-based coordination polymer as a fast and efficient dye adsorbent from aqueous solutions
Creators: name: Nazari-Arshad, Shayan
name: Mohammadikish, Maryam
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Biotechnology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: Plant Biology

description: Green synthesis of a copper-based coordination polymer (Cu-CP) is reported utilizing a simple precipitation method. The prepared coordination polymer was characterized and used as a potent adsorbent for the elimination of organic dyes from aqueous solutions. The results of zeta potential analysis showed that the surface charge of the Cu-CP was −33.6 mV. In spite of negative surface charge and moderate specific surface area (99 m2·g−1), the prepared Cu-CP was a good adsorbent for removal of cationic e.g., malachite green (MG) and methylene blue (MB) as well as an anionic dye e.g., Congo red (CR). This efficiency could be attributed to π-π interaction and hydrogen bonding between adsorbent and adsorbate as the major forces leading to uptake of the dyes. However, MG with high removal efficiency (85.44%) at 2 min was chosen as a targeted dye for further consideration. Then, the effect of various parameters for adsorption of the MG e.g., adsorbent amount, pH, and initial concentration of dye were optimized. The adsorption isotherm and kinetic model for MG adsorption were also investigated. Finally, the adsorbent was reused after recycling which indicated high MG removal efficiency in successive tests.
ADABIY ASARLARDAN KIRIB KELGAN  SO'Z BIRIKMALARINING TIBBIYOTDAGI DEONTOLOGIK MA'NOSI
Creators: name: Fomina, Mayde
Publisher: name: Zenodo
Year: 2023

description: Tibbiy etika va deontologiya shifokor uchun maxsus xulq-atvor normalarini ifodalaydi. Tibbiyot etikasi nafaqat shifokor va bemor o'rtasidagi munosabatlar, balki shifokorning kundalik hayotdagi xatti-harakati, jumladan, yuksak madaniyat, xayrixohlik, odob-axloqdir. Tibbiy deontologiya tibbiy etikaning bir qismidir.
Positive and negative parity states of the Two-Rotor Model and scissors modes
Creators: name: Palumbo, Fabrizio
Publisher: name: arXiv
Year: 2014
Subjects: subject: Nuclear Theory (nucl-th)
subject: FOS: Physical sciences

description: In previous investigations of the Two-Rotor Model with axially symmetric rotors the wave functions were assumed to be invariant under inversion of the axes of the rotors, which restricted the spectrum to positive parity states. We relax this condition requiring only that the wave functions be invariant under the square of the inversion operators. As a result we get positive as well as negative parity states that are all split by tunneling effect.
description: 5 pages
Link Discovery through Iterative Link Classification: Towards a Real-Time Analysis of Graph Evolution
Creators: name: Pusala, Murali Krishna
Publisher: name: Zenodo
Year: 2018
Subjects: Link Prediction
Real-Time Processing
Graph Analytics

description: n recent years, link prediction has been applied to a wide range of real-world applications which often generate massive dynamic networks that require an effective real-time approach to predicting the formation of future links. Traditionally, link prediction approaches utilize a single snapshot of a network to predict future links. However, real-world network data often evolves dynamically at a rapid pace by adding and removing links. Therefore, there is a need for a dynamic and online link prediction framework. This dissertation focuses on challenges and solutions with the aim of advancing a link prediction framework for use in real-time analytics. For real-time link prediction, the framework should 1) be reliable and accurate, 2) maintain learning models, and 3) calculate node similarities in real time. In a real-world application that deals with time-varying networks, it is important to understand predictive models in a time-varying context. In this work, we develop several guidelines for using prediction models in a dynamic network. We also propose an incremental support vector machine method for link prediction, which updates the model using the latest data available as well as historical information. While being able to forecast future links accurately is vital, another equally important problem is to identify the most important and relevant links among large numbers of future links. To address this problem, we propose a domain-independent, supervised method that predicts the rank of future links using objective interestingness measures. We also propose an iterative link classification method, which updates the network using only predicted links with a high confidence level at each iteration. Using this method, we observed a significant improvement in accuracy and recall over the baseline link prediction method. Our proposed solutions address two out of the three requirements defined above, by focusing on maintaining the learning models and increasing the reliability and accuracy of link prediction in a dynamic network. In our future work, we plan to extend this research to address the final requirement by developing the approximation algorithms for computing similarity measures in large dynamic and streaming networks, in real time, using distributed computing frameworks.
On symmetric Willmore surfaces in spheres II: the orientation reversing case
Creators: name: Dorfmeister, Josef F.
name: Wang, Peng
Publisher: name: arXiv
Year: 2014
Subjects: subject: Differential Geometry (math.DG)
subject: FOS: Mathematics
subject: 53A30, 53C35, 53C43

description: In this paper we provide a systematic treatment of Willmore surfaces with orientation reversing symmetries and illustrate the theory by (old and new) examples. We apply our theory to isotropic Willmore two-spheres in $S^4$ and derive a necessary condition for such ( possibly branched) isotropic surfaces to descend to (possibly branched) maps from $\mathbb{R} P^2$ to $S^4$. The Veronese sphere and several other examples of non-branched Willmore immersions from $\mathbb{R} P^2$ to $S^4$ are derived as an illustration of the general theory. The Willmore immersions of $\mathbb{R} P^2$, just mentioned and different from the Veronese sphere, are new to the authors' best knowledge.
description: 26 pages
Latinx development officer experiences at Hispanic Serving Institutions
Creators: name: Zumarán, Steven David
Publisher: name: The University of Texas at Austin
Year: 2022
Subjects: Latino(a)(x)
Hispanic Serving Institutions
Development
Qualitative phenomenology

description: The purpose of this study is to examine the experiences of Latinx development officers who serve in four-year Hispanic Serving Institutions (HSIs) within the state of Texas. The study was conducted through an interpretivist epistemology and qualitative phenomenological approach. The study was guided using two research questions. 1) How do Latinx development officers at four-year Texas HSIs describe their professional experiences with their fundraising responsibilities? 2) What challenges do Latinx development officers face as they enact their fundraising responsibilities, and how do they address those challenges? Five themes emerged at a) Student Centricity b) Ethnic Experiences c) Perseverance d) Collaboration e) Professional Development. Also it was determined that three Key Findings that reflect how Texas HSI Latinx fundraisers experience their work, which includes a commitment to student centricity as a motivation for the work, the ability to lean into their ethnic background as a means for success, Latina development officers having an instinctual approach to relationship building, and Latinas handling microaggressions and imposter syndrome. This study added to the scholarship of Hispanic Serving Institution support of Latinx frontline gift officers. The findings describe how Latinx development officers experience their role at Texas Hispanic Serving Institutions and how it will benefit the diversity and growth of their advancement teams.
Photodegradation of rhodamine-B and methyl orange employing nano-alumina developed from new aluminium(III) complex(es) associated with phenanthridine-salicylaldehyde derived ligands
Creators: name: Thanigachalam, Sathish
name: Pathak, Madhvesh
name: Sathiyanarayanan, Kulathu Iyer
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Cell Biology
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: A series of five new heteroleptic mononuclear derivatives of aluminium(III) have been synthesized and characterized. Complexes [(CH3COCH2COCH3)2Al(1a)] 2a, [(CH3COCH2COCH3)2Al(1b)] 2b, [(CH3COCH2COCH3)2Al(1c)] 2c, [(CH3COCH2COCH3)2Al(1d)] 2d and [(CH3COCH2COCH3)2Al(1e)] 2e were obtained by treating Al(OPri)3 with acetylacetone and bidentate ligands (developed by treating phenanthridine and salicylaldehyde) 1a–1e (1a = C27H21NO; 1b = C28H23NO2; 1c = C34H33NO4; 1d = C27H20BrNO; 1e = C27H20N2O3) in 1:2:1 stoichiometry using anhydrous benzene as solvent. All the newly synthesized aluminium(III) complexes were characterized by NMR (1H and 13C), FTIR, HPLC, HRMS and elemental analysis. Derivatives 2a-2e were confirmed by dept-135 and HSQC also. Complex 2a was employed as precursor for the synthesis of active alumina by well-established sol-gel technique. Nanostructured alumina was confirmed by powder XRD, FTIR, TGA-DTA and BET surface area, Fe-SEM and TEM analyses. Alumina synthesized from 2a was used for photodegradation of rhodamine-B and methyl orange dyes that resulted in remarkably high (>93%) decolorization within 140 minutes exposure of natural sunlight.
Inverse semigroup actions on groupoids
Creators: name: Buss, Alcides
name: Meyer, Ralf
Publisher: name: arXiv
Year: 2014
Subjects: subject: Operator Algebras (math.OA)
subject: FOS: Mathematics
subject: 46L55, 20M18, 22A22

description: We define inverse semigroup actions on topological groupoids by partial equivalences. From such actions, we construct saturated Fell bundles over inverse semigroups and non-Hausdorff étale groupoids. We interpret these as actions on C*-algebras by Hilbert bimodules and describe the section algebras of these Fell bundles. Our constructions give saturated Fell bundles over non-Hausdorff étale groupoids that model actions on locally Hausdorff spaces. We show that these Fell bundles are usually not Morita equivalent to an action by automorphisms. That is, the Packer-Raeburn Stabilisation Trick does not generalise to non-Hausdorff groupoids.
description: 59 pages. Proofreading with minor changes. Version accepted for publication at Rocky Mountain Journal
Supramolecular structural influences from remote functionality in coordination complexes of 4-picolylamine ligands
Creators: name: Slyusarchuk, V. D.
name: O’Brien, B. J.
name: Hawes, C. S.
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: Cell Biology
subject: Molecular Biology
subject: Neuroscience
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 111714 Mental Health
subject: FOS: Health sciences

description: A series of nine cobalt(II), copper(II) and silver(I) coordination complexes of structurally similar picolylamine ligands, N-(4-picolyl)piperidine (L1) and N-(4-picolyl)morpholine (L2), have been prepared and analyzed. These consist of a dinuclear copper(II) complex [Cu2(OAc)4(L1)2] (1), tetranuclear copper(II) complexes [Cu4OCl6(L1)4]·MeCN·H2O (2) and [Cu4OCl7(L2)2 (L2H)]·2MeCN·9H2O (3), trichlorocobaltate complexes [CoCl3 (L1H)]·MeCN (4) and [CoCl3(L2H)] (5), silver coordination polymers poly-[AgL1]SbF6·0.5THF) (6), poly-[Ag(L2)]SbF6·0.5THF (7) and poly-[Ag(L1)(CO2CF3)] (9) and discrete dinuclear silver complex [Ag2(L2)2(THF)4](SbF6)2 (8). While the coordination and classical N–H···X hydrogen bonding in these species is related and largely independent of backbone functionality, differences in ligand composition dictate the d weak interactions and the supramolecular structure. In 1, 2, 4, 6 and 9 piperidine acts as a weak hydrogen bond donor, with C–H···Cl/O/F contacts mostly observed from the methylene groups adjacent to the amine. In the morpholine species 3, 5, 7 and 8 the tendency for morpholine to associate via reciprocated C–H···O interactions overrides the other crystal packing tendencies, changing both the local and extended structures. By studying both strong and weak packing interactions, this study presents a test case for the design of discrete and polymeric coordination compounds with finely tuned modes of intermolecular interaction.
Synthesis and potentiometric studies of new asymmetric diimines and their Ni(II) complexes
Creators: name: Sürücüoğlu, Koray
name: Güngör, Özlem
name: Gürkan, Perihan
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biochemistry
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: Plant Biology
subject: FOS: Biological sciences

description: Three new Schiff bases (1a–3a) were synthesized as the starting compounds with the reaction of 5-(2-nitrophenyl)-2-furfural and 2-hydroxy-5-X aniline (X: H, Cl, Me, respectively). Afterwards, the asymmetric diimine ligands (1b–3b) were obtained by a two-step method as follows: nitro group of the starting Schiff bases was reduced into their amino derivative in solution and were reacted with 2-hydroxy-1-naphthaldehyde. Ni(II) complexes of the diimines (1c–3c) were then synthesized. The starting Schiff bases, asymmetric diimines and their complexes were characterized by elemental analyses, IR, LC-MS, TGA, UV-vis, 1H and 13C-NMR, conductivity and magnetic measurements. Square planar geometry was proposed for the complexes. The protonation constants of all the Schiff bases and the stability constants of the complexes were determined potentiometrically in 50% ethanol-water solution (1:1, v/v) at 25 °C and 0.5 M KCl ionic strength.
Subdatasets Follow-Up Study - The Analysis of Competing Hypotheses in Criminal Investigations
Creators: name: Volbert, Renate
name: Otzipka, Jana
Publisher: name: OSF Registries
Year: 2023
Subjects: subject: Social and Behavioral Sciences
subject: Psychology
subject: FOS: Psychology

description: The study entitled "The Analysis of Competing Hypotheses in Criminal Investigations" assessed possible benefits of the Analysis of Competing Hypotheses (ACH; Heuer, 1999) as a debiasing technique while counteracting confirmation bias in legal proceedings. In addition, the method's temporal stability was evaluated by means of a follow-up study.
Symplectic embeddings from concave toric domains into convex ones
Creators: name: Cristofaro-Gardiner, Dan
Publisher: name: arXiv
Year: 2014
Subjects: subject: Symplectic Geometry (math.SG)
subject: FOS: Mathematics
subject: 53D05, 53D42

description: Embedded contact homology gives a sequence of obstructions to four-dimensional symplectic embeddings, called ECH capacities. In "Symplectic embeddings into four-dimensional concave toric domains", the author, Choi, Frenkel, Hutchings and Ramos computed the ECH capacities of all "concave toric domains", and showed that these give sharp obstructions in several interesting cases. We show that these obstructions are sharp for all symplectic embeddings of concave toric domains into "convex" ones. In an appendix with Choi, we prove a new formula for the ECH capacities of convex toric domains, which shows that they are determined by the ECH capacities of a corresponding collection of balls.
description: more expository revisions; published version
Differential study on the transition from a new polyhalogen-substituted unsymmetric salamo-based ligand to its Cu(II) and Co(II) complexes
Creators: name: Dou, Lin
name: Hu, Zhi-Fei
name: Feng, Le-Chuan
name: Dong, Wen-Kui
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: Two structurally different Cu(II) and Co(II) complexes, [Cu(L)] (1) and [Co2(L)2]⋅2CH3OH (2), constructed from a new polyhalogen-substituted unsymmetric salamo-based ligand (H2L, 4-chloro-4′-bromo-6-bromo-6′-tert-butyl-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol) were synthesized by wet-chemical methods. Complexes 1 and 2 were characterized through elemental analyses, IR and UV-vis spectroscopies and single crystal X-ray crystallography. In addition, the differences of the structures, electronic absorption characteristics and fluorescence property transitions from the ligand to complexes 1 and 2 were studied. The largest difference is that the ligand H2L can react with M(OAc)2 (M = Cu(II) and Co(II)) to give two complexes with distinct structures and behaviors. There are two chemically identical but crystallographically independent structural units (molecules A and B) in 1. Moreover, each Cu(II) ion (Cu1 or Cu2) is four-coordinate and possesses a square planar geometry, but both Co(II) ions of 2 are bridged by phenoxide ions and possess five-coordinate trigonal bipyramidal configurations. At the same time, Hirshfeld surface analyses showed there are short-range interaction features from the ligand to complexes 1 and 2, the O···H/H···O interactions of the ligand are significantly stronger than those of 1 and 2.
Leveraging stochastic electronic structure methods at the exascale
Creators: name: Coppens, François
name: Jalby, William
name: Scemama, Anthony
Publisher: name: Zenodo
Year: 2023

description: TREX is taking part in the EuroHPC Summit 2023 in Göteborg, Sweden, during the poster session on day 1 (20 March). We present here the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale” (TREX). The main objective of TREX is the development of a user-friendly and open-source software suite in the domain of stochastic electronic structure simulations, which integrates a set of flagship quantum Monte Carlo codes within an interoperable, high-performance platform. The core of our software efforts is the creation of two libraries, the TREXIO and the quantum Monte Carlo kernel library (QMCkl).
Wellbeing and Urban Regeneration in China: Towards a People-Centred Urban Agenda
Creators: name: Cioboata, Ana-sabina
Publisher: name: University of Westminster
Year: 2022

description: Following four decades of reform, China has lifted millions out of poverty. Nevertheless, the social costs of the country’s growth-oriented agenda have long been scrutinised, with phenomena such as rapid urbanisation being one of the most transformative forces in this process. Under the umbrella of urban regeneration and quality of life improvements, state-led projects have been criticised for their primary focus on selective physical upgrading, large-scale demolition, and relocation, incurring significant social costs. However, recent paradigm and policy shifts are pointing towards increased governmental interest in promoting wellbeing-oriented urban development: a response aligned with global efforts to define new directions for evaluating human progress, beyond indicators such as Gross Domestic Product (GDP). This has led to growing scholarship on the topic of wellbeing and urbanisation in China, albeit theorisations remaining narrow. The present, exploratory research project therefore identifies that it is necessary to carry out further inquiries into current urban regeneration approaches in China. It also addresses the need for constructing new assessment frameworks, tailored to the political, socio-economic and cultural specificities of the country. In this sense, the thesis explores how the concept of wellbeing is understood and integrated in the context of current urban regeneration schemes in China. Towards this aim, the research employs qualitative methods such as systematised literature reviews, interviews and observation. It begins by constructing a theoretical framework for wellbeing in urban transformation, where wellbeing lies at the nexus of both processes and sociospatial outcomes of regeneration. The framework is contextualised by analysing political and intellectual engagements with the concept of wellbeing in China, revealing a complex picture of urban China in transition - one where wellbeing lies at the convergence between the legacy of collectivism, and the rise of individualism. This is followed by a review of Chinese urban regeneration mechanisms in the last three decades, focusing on three case studies from Shanghai, Beijing and Guangzhou in order to scrutinise the un-linear and complex path towards more people-centred regeneration approaches. Finally, the study explores the ways in which practitioner understandings of wellbeing are being materialised into current practices, revealing the emergence of new actors, innovative governance mechanisms and place-based solutions.
Puncture Initial Data for Black-Hole Binaries with High Spins and High Boosts
Creators: name: Ruchlin, Ian
name: Healy, James
name: Lousto, Carlos O.
name: Zlochower, Yosef
Publisher: name: arXiv
Year: 2014
Subjects: subject: General Relativity and Quantum Cosmology (gr-qc)
subject: FOS: Physical sciences

description: We solve the Hamiltonian and momentum constraints of general relativity for two black holes with nearly extremal spins and relativistic boosts in the puncture formalism. We use a non-conformally-flat ansatz with an attenuated superposition of two Lorentz-boosted, conformally Kerr or conformally Schwarzschild 3-metrics and their corresponding extrinsic curvatures. We compare evolutions of these data with the standard Bowen-York conformally flat ansatz (technically limited to intrinsic spins $χ=S/M^2_{\text{ADM}}=0.928$ and boosts $P/M_{\text{ADM}}=0.897$), finding, typically, an order of magnitude smaller burst of spurious radiation and agreement with inspiral and merger. As a first case study, we evolve two equal-mass black holes from rest with an initial separation of $d=12M$ and spins $χ_i=S_i/m_i^2=0.99$, compute the waveforms produced by the collision, the energy and angular momentum radiated, and the recoil of the final remnant black hole. We find that the black-hole trajectories curve at close separations, leading to the radiation of angular momentum. We also study orbiting nonspinning and moderate-spin black-hole binaries and compare these with standard Bowen-York data. We find a substantial reduction in the nonphysical initial burst of radiation which leads to cleaner waveforms. Finally, we study the case of orbiting binary black-hole systems with spin magnitude $χ_i=0.95$ in an aligned configuration and compare waveform and final remnant results with those of the SXS Collaboration, finding excellent agreement. This represents the first moving punctures evolution of orbiting and spinning black holes exceeding the Bowen-York limit. Finally, we study different choices of the initial lapse and lapse evolution equation in the moving punctures approach to improve the accuracy and efficiency of the simulations.
description: 23 pages, 32 figures. Version accepted to PRD
New transition metal(II) complexes with naphthoate and aminoguanidine-based ligands: a combined spectroscopic and theoretical study with its applications
Creators: name: Kanchana, Ponnusamy
name: Devi, Natarajan Aruna
name: Devi, Balakrishnan Prabha
name: Sundari, Sankaran Shanmuga
name: Hemapriya, Venkatesan
name: Chung, Ill-Min
name: Prabakaran, Mayakrishnan
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: Space Science
subject: Microbiology
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Biotechnology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified

description: A new series of transition metal complexes of Mn(ΙΙ), Fe(ΙΙ), Co(ΙΙ) and Ni(ΙΙ) is synthesized from aminoguanidine and 3-hydroxy-2-naphthoic acid ligands with the formula (N4H7C)2[M{(C10H6(O)(COO)}2]·2H2O. The synthesized complexes were characterized by analytical, spectral and thermal studies. The elemental analysis confirms the composition of the complexes. The XRD studies show that all the complexes are isostructural in nature. The complexes were screened for antimicrobial activity against a Gram-positive, Bacillus subtilis (B. subtilis), and a Gram-negative, Escherichia coli (E. coli), bacterial species. The antibacterial results were concurrent with the output of the DFT investigation of metal complex, showing that the aminoguanidine moiety plays a key role in biological activity. Molecular docking studies have been carried out to identify the binding affinity and the mode of interaction of metal complexes with E. coli protein (2FUM). Further the synthesized complex is used as a single source precursor for preparation of nano metal oxides. The photocatalytic activity was carried out using the metal oxide as catalyst for degradation of dye materials. The metal oxide is found to be an efficient catalyst for degradation of methyl orange dye.
An Integrated Framework for Managing Labour Resources Data in Industrial Construction Projects: A Knowledge Discovery in Data (KDD) Approach
Creators: Hammad, Ahmed Mohamed
Publisher: name: University of Alberta Library
Year: 2009

Improper management of labour resources causes major problems for companies working on multiple industrial construction projects. To address these problems, an integrated framework is developed based on a five-step knowledge discovery in data model. The framework transfers existing multidimensional historical data from completed projects into useful knowledge for future projects.

First, a synthesis of previous research is presented. Second, an inclusive analysis of the industrial construction domain is performed. Third, the concept of predefined progressable work packages is introduced to address issues in current data management practices. Fourth, a prototype data warehouse is built using the snowflake schema to centrally store the data, produce dynamic reports and exchange knowledge. Fifth, data mining techniques are applied to extract useful knowledge from three sets of real projects data.

Results show that the developed framework is capable of transferring previously unanalyzed data to valuable knowledge that significantly improves current resources management practices.
Can Sol's Explanation for the Evolution of Animal Innovation Account for Human Innovation?
Creators: name: Gabora, Liane
name: Ranjan, Apara
Publisher: name: arXiv
Year: 2014
Subjects: subject: Neurons and Cognition (q-bio.NC)
subject: Populations and Evolution (q-bio.PE)
subject: FOS: Biological sciences

description: Sol argues that innovation propensity is not a specialized adaptation resulting from targeted selection but an instance of exaptation because selection cannot act on situations that are only encountered once. In exaptation, a trait that originally evolved to solve one problem is co-opted to solve a new problem; thus the trait or traits in question must be necessary and sufficient to solve the new problem. Sol claims that traits such as persistence and neophilia, are necessary and sufficient for animal innovation, which is a matter of trial and error. We suggest that this explanation does not extend to human innovation, which involves strategy, logic, intuition, and insight, and requires traits that evolved, not as a byproduct of some other function, but for the purpose of coming up with adaptive responses to environmental variability itself. We point to an agent based model that indicates the feasibility of two such proposed traits: (1) chaining, the ability to construct complex thoughts from simple ones, and (2) contextual focus, the ability to shift between convergent and divergent modes of thought. We agree that there is a sense in which innovation is exaptation--it occurs when an existing object or behaviour is adapted to new needs or tastes--and refer to a mathematical model of biological and cultural exaltation. We conclude that much is gained by comparing and contrasting animal and human innovation.
description: 7 pages
iQonic_D2.3 System Architecture
Creators: name: Fraunhofer
Publisher: name: Zenodo
Year: 2019

description: Currently, manufacturing processes, evolution of equipment and instrumentation are challenges generally affecting the opto-electronics and photonics industry, that is determined to follow higher customization and individualization. The European H2020 project “iQonic” aims for establishing a multi-sensorial component manufacturing and photonic system assembly hardware and software environment for zero-defect manufacturing. The following report is generated within the iQonic project and is focusing on the respective architecture to do so. Based on laser photonics use cases, such as quantum cascade lasers, high power diode laser stacks and others, a sensorial network aligned with the current industrial internet of things architectures utilizing edge devices, will acquire production defect relevant data at the interface of components manufacturing and system assembly hardware. This data represents descriptors for main sources of defects, in particular contamination and surface damages, as well as component irregularities, such as geometry deviations. The “near” real-time data, in conjunction with historian data, flows via a unified middleware layer from the sensorial network into a software based manufacturing model, based on artificial intelligence and a decision support system that allows for error compensation throughout the complete manufacturing chain, early malfunction detection on the component and system level, component-rework and re-assessment. Error compensation mainly takes place by selecting individual components and by pre-compensating for the effects of errors on the assembly hardware level. Consequently, aiming for zero-defect manufacturing during various stages of production, a key performance indicator (KPI) of the iQonic architecture is to lift the overall photonics assembly yield to 80%, decreasing the configuration time of the production environment and enabling for the use of recycled parts. Finally, the iQonic supply chain scalable and holistic architectural approach is under development, with the goal to provide flexibility, efficiency and sustainability to the manufacturing industry.