cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7669966
title: data set related to article Reading Behaviors through Patterns of Finger-Tracking in Italian Children with Autism Spectrum Disorder

description: This record contains raw data related to article Reading Behaviors through Patterns of Finger-Tracking in Italian Children with Autism Spectrum Disorder Per la richiesta di accesso al file contattare il Dr. Antonio Narzisi all'indirizzo email antonio.narzisi@fsm.unipi.it
DOI: 10.6084/m9.figshare.22147448
title: Compositions of minerals from the Coto high-Al chromite deposit, Zambales ophiolite, Philippines

description: This dataset presents a series of elemental and isotopic compositions for rocks collected from the Coto high-Al chromite deposit, Zambales ophiolite, Philippines, including the major element compositions of chromite and in-situ Li isotopic compositions of olivine. These data were used to constrain parental magma compositions of the high-Al chromite ores, nature of their parental magma sources, and geodynamic setting during the chromite mineralization.
DOI: 10.6084/m9.figshare.21973517.v1
title: Evaluation of the Dimensional Changes in the Mandible, Condyles, and the Temporomandibular Joint Following Skeletal Class III Treatment with Chin Cup and Bonded Maxillary Bite Block Using Low-Dose Computed Tomography: A Single-center, Randomized Controlled Trial

description: Linear and angular measurements A new template was created from the Measure and Analyze tool of Mimics™, which was used to define the anatomical landmarks and planes and produce the desired measurements. Ikeda and Kawamura suggested that the condylar and glenoid fossa landmarks were made on the corrected sagittal view. After identifying the landmarks, the software automatically calculated the distances and the angles. Then, the data was exported in .cvs format. 3D mandibular regional superimposition and comparison analysis: The paired resulting reconstructed mandibular models were exported to 3-Matic software (3-matic13.0, Materialise NV, Leuven, Belgium), and their surfaces were warped using the Warp tool of Mimics™. Initially, The T1 and T2 3D volumes were superimposed manually by approximating similar anatomical regions of the mandible using Interactive Translate and Rotate tools of the software, followed by automatic global registration in 3-Matic software. The superimposition was repeated three times to enhance accuracy and reproducibility. The point-based analysis was performed to assess the changes in 3D mandibular models between T1 and T2, and a color map was produced to assess the mandibular shape changes. The threshold was set at 2 mm: green areas indicated differences within 2 mm (between −2 and 2 mm), red surfaces indicated positive values displacement more than 2 mm, and blue surfaces indicated negative values displacement greater than −2 mm between two 3D models. Quantitative changes were done by reporting the mean, minimum, and maximum values of part analyses on a spreadsheet and used for comparative analyses.
DOI: 10.5281/zenodo.3958820
title: Supplement to "Dynamic model of photovoltaic module temperature as a function of atmospheric conditions"

description: This dataset contains data from two measurement campaigns in autumn 2018 and summer 2019 that were part of the BMWi project "MetPVNet", and serve as a supplement to the paper "Dynamic model of photovoltaic module temperature as a function of atmospheric conditions", published in the special edition of "Advances in Science and Research", the proceedings of the 19th EMS Annual Meeting: European Conference for Applied Meteorology and Climatology 2019. Data are resampled to one minute, and include: PV module temperature Ambient temperature Plane-of-array irradiance Windspeed Atmospheric thermal emission The data were used for the dynamic temperature model, as presented in the paper
DOI: 10.5281/zenodo.3958819
title: Supplement to "Dynamic model of photovoltaic module temperature as a function of atmospheric conditions"

description: This dataset contains data from two measurement campaigns in autumn 2018 and summer 2019 that were part of the BMWi project "MetPVNet", and serve as a supplement to the paper "Dynamic model of photovoltaic module temperature as a function of atmospheric conditions", published in the special edition of "Advances in Science and Research", the proceedings of the 19th EMS Annual Meeting: European Conference for Applied Meteorology and Climatology 2019. Data are resampled to one minute, and include: PV module temperature Ambient temperature Plane-of-array irradiance Windspeed Atmospheric thermal emission The data were used for the dynamic temperature model, as presented in the paper
DOI: 10.6084/m9.figshare.22133477.v1
title: Data from 'The role of art in coastal and marine sustainability'

description: These data accompany the article ‘The role of art in coastal and marine sustainability' (Matias et al., 2020). <br> The main research question was: <em>What is the role of art in the sustainability of coasts and seas?</em> To answer this question we undertook a systematic literature review. <br> We describe the diversity of studies in terms of geographical distribution, art forms, audiences, and their contribution to sustainability. We associate artworks with envisaged human actions (e.g., raising awareness, fostering collaboration, and learning) and relate them with impacts on attitude, behaviour, and knowledge. <br> <strong>File 1</strong> is a figure representing the classification of art forms used for this study (adapted from McCarthy et al., 2001). <br> <strong>File 2</strong> presents the flowchart diagram for the identification of studies for the systematic review of the literature (adapted from Page et al., 2021). <br> <strong>File 3</strong> is the string of search used in Scopus database. <br> <strong>File 4</strong> is the dataset of 79 articles narrowed for this literature review. <br>
DOI: 10.6084/m9.figshare.16923131
title: Complete Forcing Numbers of Random Multiple Hexagonal Chains

description: Let <i>G</i> be a simple connected graph with vertex set <i>V</i>(<i>G</i>) and edge set <i>E</i>(<i>G</i>) that admits a perfect matching <i>M</i>. A forcing set of <i>M</i> is a subset of <i>M</i> contained in no other perfect matchings of <i>G</i>. The minimum cardinality of forcing sets is the forcing number of <i>M</i>. A complete forcing set of <i>G</i>, recently introduced by Xu et al. [Complete forcing numbers of catacondensed hexagonal systems, <i>J</i>. <i>Combin</i>. <i>Optim</i>. 29(4) (2015) 803-814], is a subset <i>S</i> of <i>E</i>(<i>G</i>) on which the restriction of any perfect matching <i>M</i> of <i>G</i> is a forcing set of <i>M</i>. A complete forcing set of the smallest cardinality is called a minimum complete forcing set, and its cardinality is the complete forcing number of <i>G</i>, denoted by <i>cf</i>(<i>G</i>). In this paper, we present the complete forcing sets and complete forcing number of random multiple hexagonal chains.
DOI: 10.6084/m9.figshare.17060588
title: Computational Evaluation of Molecular Structures and Spectroscopic Properties of Tryptamine Derivatives on Its Binding With Novel Corona Virus Proteins

description: The recent COVID-19 virus caused hundreds of thousands of deaths and a widespread fear that threatened the health security in the world. Chloroquine derivatives are among the drugs tested against corona virus pandemic in 2020 and have shown an apparent effectiveness. In this work, tryptamine derivatives have been identified as antiviral for treatment of COVID-19 diseases combining DFT and molecular docking and their activity is compared with the 7-chloro-4-hydrazinoquinoline drug. Using density functional theory, molecular geometries and electronic properties have been investigated. The frontier orbitals analysis has been predicted to determine charge transfer within molecules. The density of states was determined to perform a better description of the FMOs. The molecular electrostatic potential maps have been calculated to provide details about the molecule’s chemical reactivity and also to explain intermolecular interactions. All these studies help us a great in determining biological activities of the compounds described. Finally docking calculations were performed using AutoDock and Patchdock servers to assess the tryptamine derivative’s therapeutic activities against corona virus diseases.
DOI: 10.6084/m9.figshare.17060588.v1
title: Computational Evaluation of Molecular Structures and Spectroscopic Properties of Tryptamine Derivatives on Its Binding With Novel Corona Virus Proteins

description: The recent COVID-19 virus caused hundreds of thousands of deaths and a widespread fear that threatened the health security in the world. Chloroquine derivatives are among the drugs tested against corona virus pandemic in 2020 and have shown an apparent effectiveness. In this work, tryptamine derivatives have been identified as antiviral for treatment of COVID-19 diseases combining DFT and molecular docking and their activity is compared with the 7-chloro-4-hydrazinoquinoline drug. Using density functional theory, molecular geometries and electronic properties have been investigated. The frontier orbitals analysis has been predicted to determine charge transfer within molecules. The density of states was determined to perform a better description of the FMOs. The molecular electrostatic potential maps have been calculated to provide details about the molecule’s chemical reactivity and also to explain intermolecular interactions. All these studies help us a great in determining biological activities of the compounds described. Finally docking calculations were performed using AutoDock and Patchdock servers to assess the tryptamine derivative’s therapeutic activities against corona virus diseases.
DOI: 10.6084/m9.figshare.16912391
title: Synthesis, Characterization, Crystal Structure, Molecular Docking Analysis and Other Physico-Chemical Properties of (<i>E</i>)-2-(3,4-Dimethoxystyryl)Quinoline

description: A biologically active heterocyclic compound (<i>E</i>)-2-(3,4-dimethoxystyryl)quinoline has been synthesized. Detailed <sup>1</sup>H NMR, <sup>13</sup>C NMR spectra and elemental mass analysis has been carried out. The single crystal X-ray studies revealed that the asymmetric unit of the compound contains two crystallographically independent molecules with almost similar geometries and the compound crystallizes in a monoclinic space group <i>P</i> 21/<i>c</i>, <i>Z</i> = 8. The crystal structure is stabilized with elaborate network of intermolecular C–H…O hydrogen bonds, C–H…π, π–π and van der-Waal’s forces to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for non-covalent interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H…H (41.8%) and C···H/H···C (39.9%) interactions. Theoretical (DFT) studies on the molecular structure, vibrational spectra, Mulliken charges, HOMO, LUMO, MESP surfaces have been performed at B3LYP/6-311++G (d,p) level of theory. The geometrical parameters of the optimized compound are in good agreement with the XRD experimental data. Molecular docking studies supported by <i>in silico</i> drug likeness screening explored the promising anti-Alzheimer's activity of this N-containing bioactive styryl-quinoline, which could be considered as a lead compound for anti-Alzheimer's drug design.
DOI: 10.6084/m9.figshare.16912391.v1
title: Synthesis, Characterization, Crystal Structure, Molecular Docking Analysis and Other Physico-Chemical Properties of (<i>E</i>)-2-(3,4-Dimethoxystyryl)Quinoline

description: A biologically active heterocyclic compound (<i>E</i>)-2-(3,4-dimethoxystyryl)quinoline has been synthesized. Detailed <sup>1</sup>H NMR, <sup>13</sup>C NMR spectra and elemental mass analysis has been carried out. The single crystal X-ray studies revealed that the asymmetric unit of the compound contains two crystallographically independent molecules with almost similar geometries and the compound crystallizes in a monoclinic space group <i>P</i> 21/<i>c</i>, <i>Z</i> = 8. The crystal structure is stabilized with elaborate network of intermolecular C–H…O hydrogen bonds, C–H…π, π–π and van der-Waal’s forces to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for non-covalent interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H…H (41.8%) and C···H/H···C (39.9%) interactions. Theoretical (DFT) studies on the molecular structure, vibrational spectra, Mulliken charges, HOMO, LUMO, MESP surfaces have been performed at B3LYP/6-311++G (d,p) level of theory. The geometrical parameters of the optimized compound are in good agreement with the XRD experimental data. Molecular docking studies supported by <i>in silico</i> drug likeness screening explored the promising anti-Alzheimer's activity of this N-containing bioactive styryl-quinoline, which could be considered as a lead compound for anti-Alzheimer's drug design.
DOI: 10.6084/m9.figshare.16923135
title: On Extremal p-Energy of Bicyclic Digraphs

description: The <i>p</i>-energy of a <i>k</i>-vertex digraph <i>D</i> is defined by Ep(D)=∑j=1k|R(λj)I(λj)|, where λ1,…,λk are eigenvalues of <i>D</i> and R(λj) and I(λj) are respectively real and imaginary parts of the eigenvalue λj. In the present paper, we consider a class of bicyclic digraphs such that each digraph in this class contains two vertex-disjoint directed cycles. We find digraphs in this class with extremal <i>p</i>-energy.
DOI: 10.6084/m9.figshare.14935803.v1
title: Regioselective Synthesis, Spectroscopic Characterization, and Computational Chemical Study of Spiro[Indoline-3,4’-Pyrazolo[3,4-b] Pyridine Derivatives as Agrochemical Agents

description: Herein, new four-component domino reactions are described and utilized to synthesize spiro[indoline-3,4’-pyrazolo[3,4-b]pyridine derivatives via one-pot reaction. Different hydrazine derivatives such as hydrazine hydrate, methyl hydrazine, and phenylhydrazine were allowed to react with active methylene precursors (CH<sub>2</sub>CN) as malononitrile, ethyl cyanoacetate, isatin, and 1,3-dicarbonyl compounds in the presence of (+)-camphor-10-sulfonic acid (CSA) as the acid catalyst under microwave condition using water as the solvent. Two and three fused heterocyclic rings were obtained in a single synthetic operation with a facile work-up and less waste generation due to the absence of extraction and purification steps. Structural features of the obtained compounds were confirmed by utilizing elemental analyses, mass spectrometry, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR microanalyses. Insecticidal assessments for some of the synthesized pyrazole derivatives against the cotton leafworm <i>Spodoptera littoralis</i> were conducted. In addition, fungicidal activities against <i>Rhizoctonia solani</i> and <i>Fusarium solani</i> soil-borne fungi were also performed. The tested compounds showed poor insecticidal activity compared with the standard insecticide chlorpyrifos ethyl. Meanwhile, they showed remarkable fungicidal activity against tested pathogens. Analysis of the fungicidal study indicated that <i>R. solani</i> fungus was found to be more sensitive to the tested compounds than <i>F. solani</i> fungus. Some pyrazole derivatives particularly possessed close or even higher fungicidal activities than the standard fungicide Pencycuron (Monceren 25%WP). The density functional theory was then applied to explore the structural and electronic characteristics of these materials.
DOI: 10.6084/m9.figshare.14604814
title: Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities

description: The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl −2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5<i>H</i>-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and discussed on DFT calculations. The stable structural conformational analysis has been achieved using potential energy scan for different rotable bonds. The lowest energy of the conformer was obtained from rotation along C2-C3-C26-O27. Electrostatic potential map, UV-Vis and chemical descriptors and drug-likeness properties are analyzed. Localization function and local orbital locator functions are also discussed. Charge delocalization patterns and second order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted. Most of covalent region is in between blue circles around sulfur and few carbon, nitrogen atoms show that the electron depletion region. Docking binding affinities and the formation of a good number of hydrogen bonds suggests that the title compound appears to be a promising drug for the selected inhibitors.
DOI: 10.6084/m9.figshare.14604814.v1
title: Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities

description: The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl −2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5<i>H</i>-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and discussed on DFT calculations. The stable structural conformational analysis has been achieved using potential energy scan for different rotable bonds. The lowest energy of the conformer was obtained from rotation along C2-C3-C26-O27. Electrostatic potential map, UV-Vis and chemical descriptors and drug-likeness properties are analyzed. Localization function and local orbital locator functions are also discussed. Charge delocalization patterns and second order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted. Most of covalent region is in between blue circles around sulfur and few carbon, nitrogen atoms show that the electron depletion region. Docking binding affinities and the formation of a good number of hydrogen bonds suggests that the title compound appears to be a promising drug for the selected inhibitors.
DOI: 10.6084/m9.figshare.14935803
title: Regioselective Synthesis, Spectroscopic Characterization, and Computational Chemical Study of Spiro[Indoline-3,4’-Pyrazolo[3,4-b] Pyridine Derivatives as Agrochemical Agents

description: Herein, new four-component domino reactions are described and utilized to synthesize spiro[indoline-3,4’-pyrazolo[3,4-b]pyridine derivatives via one-pot reaction. Different hydrazine derivatives such as hydrazine hydrate, methyl hydrazine, and phenylhydrazine were allowed to react with active methylene precursors (CH<sub>2</sub>CN) as malononitrile, ethyl cyanoacetate, isatin, and 1,3-dicarbonyl compounds in the presence of (+)-camphor-10-sulfonic acid (CSA) as the acid catalyst under microwave condition using water as the solvent. Two and three fused heterocyclic rings were obtained in a single synthetic operation with a facile work-up and less waste generation due to the absence of extraction and purification steps. Structural features of the obtained compounds were confirmed by utilizing elemental analyses, mass spectrometry, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR microanalyses. Insecticidal assessments for some of the synthesized pyrazole derivatives against the cotton leafworm <i>Spodoptera littoralis</i> were conducted. In addition, fungicidal activities against <i>Rhizoctonia solani</i> and <i>Fusarium solani</i> soil-borne fungi were also performed. The tested compounds showed poor insecticidal activity compared with the standard insecticide chlorpyrifos ethyl. Meanwhile, they showed remarkable fungicidal activity against tested pathogens. Analysis of the fungicidal study indicated that <i>R. solani</i> fungus was found to be more sensitive to the tested compounds than <i>F. solani</i> fungus. Some pyrazole derivatives particularly possessed close or even higher fungicidal activities than the standard fungicide Pencycuron (Monceren 25%WP). The density functional theory was then applied to explore the structural and electronic characteristics of these materials.
DOI: 10.6084/m9.figshare.15121523
title: Gallium Oxide (Ga<sub>2</sub>O<sub>3</sub>): An Efficient Heterogeneous Nanocatalyst for One Pot, Multi-Component Synthesis of Polyhydroquinolines

description: A novel, facial, highly effective gallium oxide (Ga<sub>2</sub>O<sub>3</sub>) nanocatalyst was synthesized and characterized by FT-IR, X-ray diffraction pattern (XRD), Scanning electron microscope (SEM), and Energy-dispersive X-ray spectroscopy (EDAX) analysis. The resulting gallium oxide (Ga<sub>2</sub>O<sub>3</sub>) nanomaterial has been successfully used as a catalyst for condensation of various aldehydes, dimedone, ammonium acetate, and ethyl acetoacetate under ethanol condition to yield polyhydroquinoline derivatives via a one-pot four-component Hantzsch condensation reaction. The products were investigated by IR, NMR, and mass spectral techniques. The desired catalyst was recycled and reused without any considerable changes in the yield.
DOI: 10.6084/m9.figshare.14642544
title: Zn:Cr Mixed Oxide Catalyzed Facile Construction of 4-Aryl-6-(3-Coumarinyl)Pyrimidin-2(1<i>H</i>)-Ones Derivatives under the Solvent-Free Condition

description: Zn:Cr mixed oxide catalyst was examined as an effective and recyclable catalyst for the synthesis selected pyrimidine derivatives in high yield. The catalyst was characterized by FT-IR, XRD, BET, SEM, EDX and Zeta potential analysis. Substituted 4-aryl-6-(3-coumarinyl) pyrimidine-2(1<i>H</i>)-ones were prepared in high yield and purity <i>via</i> the cyclocondensation of urea and 3-acetylcoumarin with substituted aldehydes in the presence of a catalytic amount of Zn:Cr mixed oxide catalyst as Lewis acid at ambient temperature. The effect of the molar ratio of the catalyst was also studied, and as a result, Zn:Cr (10:1) showed better catalytic performance than Zn:Cr (1:1) at identical reaction conditions. Furthermore, catalyst stability was intact as confirmed by the catalyst recyclability experiment.
DOI: 10.6084/m9.figshare.14642544.v1
title: Zn:Cr Mixed Oxide Catalyzed Facile Construction of 4-Aryl-6-(3-Coumarinyl)Pyrimidin-2(1<i>H</i>)-Ones Derivatives under the Solvent-Free Condition

description: Zn:Cr mixed oxide catalyst was examined as an effective and recyclable catalyst for the synthesis selected pyrimidine derivatives in high yield. The catalyst was characterized by FT-IR, XRD, BET, SEM, EDX and Zeta potential analysis. Substituted 4-aryl-6-(3-coumarinyl) pyrimidine-2(1<i>H</i>)-ones were prepared in high yield and purity <i>via</i> the cyclocondensation of urea and 3-acetylcoumarin with substituted aldehydes in the presence of a catalytic amount of Zn:Cr mixed oxide catalyst as Lewis acid at ambient temperature. The effect of the molar ratio of the catalyst was also studied, and as a result, Zn:Cr (10:1) showed better catalytic performance than Zn:Cr (1:1) at identical reaction conditions. Furthermore, catalyst stability was intact as confirmed by the catalyst recyclability experiment.