cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19672021.v1
title: <i>N</i>-(Phenylsulfonyl)Benzenesulfonamide: A New Organocatalyst for One-Pot, Solvent-Free Synthesis of Biginelli’s 3,4-Dihydropyrimidine-2(1<i>H</i>)-Thiones

description: This report describes an efficient method for one-pot, three-component coupling of aldehydes, β-ketoesters/β-diketone, and urea/thiourea catalyzed by <i>N</i>-(phenylsulfonyl)benzene sulfonamide (NPBSA) as efficient organocatalyst to afford the corresponding 3,4-dihydropyrimidine-2(1<i>H</i>)-ones/thiones via Biginelli condensation. Novel catalyst, high yields, quick reaction time, solvent-free environment, simple workup, and the ability to tolerate a variety of functional groups are some of the advantages of the current method, providing economic and environmental benefits. The present work also includes the synthesis of active pharmaceutical ingredient Piperasterol as application of the method.
DOI: 10.6084/m9.figshare.19689286
title: Nonlinear Optical Behavior Due to Charge Transfer within Selected Heterocyclic Anthracenyl Chalcones under Continuous Wave Laser Excitation

description: Three new heterocyclic-chalcone (HC) derivatives consisting of the π-conjugated system attached to anthracene moiety were proposed for nonlinear optical properties and optical limiting application. The NLO behavior is confirmed through obtained χ<sup>3</sup> by Z-scan method. The closed aperture z-scan showed the HC possesses a self-defocusing effect with a negative nonlinear refractive index, <i>n</i><sub>2</sub> ∼ 10<sup>−8 </sup>cm/W, with a magnitude of real part of the third-order nonlinear optical susceptibilities, Re χ<sup>(</sup><sup>3</sup><sup>)</sup> of the order of 10<sup>−7 </sup>esu. Open Z-scan results showed that the HC samples demonstrate a reverse saturable absorption (RSA), β ∼ 10<sup>−4 </sup>cm/W, corresponding to large imaginary parts, Im χ<sup>(</sup><sup>3</sup><sup>)</sup> in the order of 10<sup>−6 </sup>esu. Overall, the Z-scan analysis unveils an excellent value of χ<sup>3</sup> in order of 10<sup>−6</sup> which indicates good nonlinear material under 532 nm continuous wave laser. The optical limiting study reveals that AC exhibit a strong limiting behavior with action beginning from 0.8 KW/cm<sup>2</sup>, and seems to be promising optical limiting candidates for future optoelectronic applications. Through B3LYP/6-311G++d,p level of theory Density Functional Theory (DFT), Global Reactivity, Natural Bond Orbital (NBO), and Natural Population were calculated and investigated. Delocalization and hyperconjugation interactions, intramolecular charge transfers, and stabilization energies were discovered using NBO and NPA. The comprehensive studies of Hirshfeld surface (HS) and fingerprint plots (FP) calculations were done in order to evaluate the nature of intermolecular interactions in the compounds. The inclusion of a strong donor and the π-conjugated system improved charge transfer, chemical stability, and optoelectronic properties of the anthracene-heterocyclic chalcone derivatives. As a result, the present work realizes the potential of designed derivatives that can be used in NLO applications.
DOI: 10.6084/m9.figshare.19689286.v1
title: Nonlinear Optical Behavior Due to Charge Transfer within Selected Heterocyclic Anthracenyl Chalcones under Continuous Wave Laser Excitation

description: Three new heterocyclic-chalcone (HC) derivatives consisting of the π-conjugated system attached to anthracene moiety were proposed for nonlinear optical properties and optical limiting application. The NLO behavior is confirmed through obtained χ<sup>3</sup> by Z-scan method. The closed aperture z-scan showed the HC possesses a self-defocusing effect with a negative nonlinear refractive index, <i>n</i><sub>2</sub> ∼ 10<sup>−8 </sup>cm/W, with a magnitude of real part of the third-order nonlinear optical susceptibilities, Re χ<sup>(</sup><sup>3</sup><sup>)</sup> of the order of 10<sup>−7 </sup>esu. Open Z-scan results showed that the HC samples demonstrate a reverse saturable absorption (RSA), β ∼ 10<sup>−4 </sup>cm/W, corresponding to large imaginary parts, Im χ<sup>(</sup><sup>3</sup><sup>)</sup> in the order of 10<sup>−6 </sup>esu. Overall, the Z-scan analysis unveils an excellent value of χ<sup>3</sup> in order of 10<sup>−6</sup> which indicates good nonlinear material under 532 nm continuous wave laser. The optical limiting study reveals that AC exhibit a strong limiting behavior with action beginning from 0.8 KW/cm<sup>2</sup>, and seems to be promising optical limiting candidates for future optoelectronic applications. Through B3LYP/6-311G++d,p level of theory Density Functional Theory (DFT), Global Reactivity, Natural Bond Orbital (NBO), and Natural Population were calculated and investigated. Delocalization and hyperconjugation interactions, intramolecular charge transfers, and stabilization energies were discovered using NBO and NPA. The comprehensive studies of Hirshfeld surface (HS) and fingerprint plots (FP) calculations were done in order to evaluate the nature of intermolecular interactions in the compounds. The inclusion of a strong donor and the π-conjugated system improved charge transfer, chemical stability, and optoelectronic properties of the anthracene-heterocyclic chalcone derivatives. As a result, the present work realizes the potential of designed derivatives that can be used in NLO applications.
DOI: 10.6084/m9.figshare.20292218.v1
title: Spectroscopic Investigation, DFT Calculations, anti-Inflammatory Activity and Molecular Dynamic Simulation Study on Fagaramide Alkaloid

description: Fagaramide (FA) alkaloid was investigated experimentally using FT-IR, FT-Raman and NMR (<sup>1</sup>H and <sup>13</sup>C) spectra, also theoretically studied using density functional theory (DFT) calculations. To obtain the ground state geometry and vibrational frequencies of FA molecule, DFT calculations were performed at the B3LYP/6-31++G(d,p) level. The potential energy distribution (PED) analysis of the title molecule was obtained with the help of normal co-ordinate analysis (NCA) and these assignments were compared with the experimental FT-IR and FT-Raman spectrum. The natural bond orbital (NBO), reduced density gradient (RDG) and Hirshfeld surface analysis were applied to evaluate the relative strength of hydrogen bond interaction and to represent their effect on the stabilization of molecular arrangements. Electron localization function (ELF) and localized orbital locator (LOL) maps were generated to show electron delocalization in the molecule. The reactivity of the molecule was studied by the investigation of frontier molecular orbital analysis, density of states (DOS), molecular electrostatic potential (MEP) and chemical reactivity descriptors. Furthermore, through molecular docking, the anti-inflammatory activity of FA was studied and discussed. A molecular dynamic simulation (MDS) was employed to explore biomolecular stability.
DOI: 10.6084/m9.figshare.20292218
title: Spectroscopic Investigation, DFT Calculations, anti-Inflammatory Activity and Molecular Dynamic Simulation Study on Fagaramide Alkaloid

description: Fagaramide (FA) alkaloid was investigated experimentally using FT-IR, FT-Raman and NMR (<sup>1</sup>H and <sup>13</sup>C) spectra, also theoretically studied using density functional theory (DFT) calculations. To obtain the ground state geometry and vibrational frequencies of FA molecule, DFT calculations were performed at the B3LYP/6-31++G(d,p) level. The potential energy distribution (PED) analysis of the title molecule was obtained with the help of normal co-ordinate analysis (NCA) and these assignments were compared with the experimental FT-IR and FT-Raman spectrum. The natural bond orbital (NBO), reduced density gradient (RDG) and Hirshfeld surface analysis were applied to evaluate the relative strength of hydrogen bond interaction and to represent their effect on the stabilization of molecular arrangements. Electron localization function (ELF) and localized orbital locator (LOL) maps were generated to show electron delocalization in the molecule. The reactivity of the molecule was studied by the investigation of frontier molecular orbital analysis, density of states (DOS), molecular electrostatic potential (MEP) and chemical reactivity descriptors. Furthermore, through molecular docking, the anti-inflammatory activity of FA was studied and discussed. A molecular dynamic simulation (MDS) was employed to explore biomolecular stability.
DOI: 10.6084/m9.figshare.20454419
title: Isophthaloylbis (Azanediyl) Dipeptide Ligand and Its Complexes: Structural Study, Spectroscopic, Molecular Orbital, Molecular Docking, and Biological Activity Properties

description: The ligand 2,2′-(isophthaloylbis(azanediyl))bis(3-phenylpropanoic acid; H<sub>2</sub>L) was used to build novel metal complexes of Co(II), Ni(II), Fe(III), and Zn(II) metal ions. Elemental analyses, thermal, infrared, mass, electronic spectra, magnetic moments, X-ray diffraction analysis, and conductivity measurements were used to predict the nature of bonding and the stereochemistry of the complexes. The complexes were proposed to have the general formula [M(H<sub>2</sub>L)(H<sub>2</sub>O)<sub>2</sub>]Cl<i><sub>n</sub></i>, where M = Co(II), Ni(II), and Zn(II) (<i>n</i> = 2) and Fe(III) (<i>n</i> = 3), based on the elemental analyses data. All of the complexes were electrolytes, according to the molar conductivity measurements. The FT-IR spectra revealed that the dipeptide ligand is tetradentately coordinated to metal ions, with NNOO donor atoms participating in coordination with metal (II)/(III) ions, resulting in octahedral complexes. Using the recommended programme, the structural formula for the investigated ligand was optimized. Using the density-functional theory (DFT) approach, the energy gaps and other essential theoretical parameters were calculated. The agar diffusion method was used to test the <i>in vitro</i> biological characteristics of the ligand (H<sub>2</sub>L) and its transition metal complexes against Gram(+) bacteria (<i>Bacillis subtilis</i> and <i>Staphylococcus aureus</i>) and Gram(−) bacteria (<i>Escherichia coli</i> and <i>Pseudomonas aeruginosa</i>). The title compounds were found to be more biologically active than the parent dipeptide ligand. The title compounds have a good interaction with the crystal structures of 3t88-<i>Escherichia coli</i>, 3ty7-<i>S. aureus</i>, 5h67-<i>Bacillus subtilis</i>, and 5i39-<i>Pseudomonasaeruginosa</i>, according to molecular docking study.
DOI: 10.6084/m9.figshare.20454419.v1
title: Isophthaloylbis (Azanediyl) Dipeptide Ligand and Its Complexes: Structural Study, Spectroscopic, Molecular Orbital, Molecular Docking, and Biological Activity Properties

description: The ligand 2,2′-(isophthaloylbis(azanediyl))bis(3-phenylpropanoic acid; H<sub>2</sub>L) was used to build novel metal complexes of Co(II), Ni(II), Fe(III), and Zn(II) metal ions. Elemental analyses, thermal, infrared, mass, electronic spectra, magnetic moments, X-ray diffraction analysis, and conductivity measurements were used to predict the nature of bonding and the stereochemistry of the complexes. The complexes were proposed to have the general formula [M(H<sub>2</sub>L)(H<sub>2</sub>O)<sub>2</sub>]Cl<i><sub>n</sub></i>, where M = Co(II), Ni(II), and Zn(II) (<i>n</i> = 2) and Fe(III) (<i>n</i> = 3), based on the elemental analyses data. All of the complexes were electrolytes, according to the molar conductivity measurements. The FT-IR spectra revealed that the dipeptide ligand is tetradentately coordinated to metal ions, with NNOO donor atoms participating in coordination with metal (II)/(III) ions, resulting in octahedral complexes. Using the recommended programme, the structural formula for the investigated ligand was optimized. Using the density-functional theory (DFT) approach, the energy gaps and other essential theoretical parameters were calculated. The agar diffusion method was used to test the <i>in vitro</i> biological characteristics of the ligand (H<sub>2</sub>L) and its transition metal complexes against Gram(+) bacteria (<i>Bacillis subtilis</i> and <i>Staphylococcus aureus</i>) and Gram(−) bacteria (<i>Escherichia coli</i> and <i>Pseudomonas aeruginosa</i>). The title compounds were found to be more biologically active than the parent dipeptide ligand. The title compounds have a good interaction with the crystal structures of 3t88-<i>Escherichia coli</i>, 3ty7-<i>S. aureus</i>, 5h67-<i>Bacillus subtilis</i>, and 5i39-<i>Pseudomonasaeruginosa</i>, according to molecular docking study.
DOI: 10.6084/m9.figshare.20417744
title: On Analysis of Topological Co-Indices for Triangular Benzenoids and Starphene Nanotubes

description: A chemical graph is a molecular complex that significantly explains the molecular structres. In this way atoms are identified by vertices and that are connected by lines known as edges of graph. Triangular benzenoids and starphene nanotubes are an inorganic compound with trigonal crystal system. We have computed the degree-based topological co-indices of triangular benzenoids and starphene nanotubes, that are successfully linked with its thermodynamic properties.
DOI: 10.6084/m9.figshare.20417744.v1
title: On Analysis of Topological Co-Indices for Triangular Benzenoids and Starphene Nanotubes

description: A chemical graph is a molecular complex that significantly explains the molecular structres. In this way atoms are identified by vertices and that are connected by lines known as edges of graph. Triangular benzenoids and starphene nanotubes are an inorganic compound with trigonal crystal system. We have computed the degree-based topological co-indices of triangular benzenoids and starphene nanotubes, that are successfully linked with its thermodynamic properties.
DOI: 10.5281/zenodo.10453093
title: Iron-rich grain-decorated Depressions on Surfaces of Lunar Impact Glasses

description: The dataset includes the semi-quantitative values and EDS spectra of constitutions of iron-rich grain-decorated depressions on surfaces of Chang'E-5 impact glass particles. Semi-quantitative values were classified by ultra-thin sections, and EDS spectra were marked by sampling sites.
DOI: 10.5281/zenodo.10453094
title: Iron-rich grain-decorated Depressions on Surfaces of Lunar Impact Glasses

description: The dataset includes the semi-quantitative values and EDS spectra of constitutions of iron-rich grain-decorated depressions on surfaces of Chang'E-5 impact glass particles. Semi-quantitative values were classified by ultra-thin sections, and EDS spectra were marked by sampling sites.
DOI: 10.5281/zenodo.10804997
title: Iron-rich grain-decorated Depressions on Surfaces of Lunar Impact Glasses

description: The dataset includes the semi-quantitative values and EDS spectra of constitutions of iron-rich grain-decorated depressions on surfaces of Chang'E-5 impact glass particles. Semi-quantitative values were classified by ultra-thin sections, and EDS spectra were marked by sampling sites.
DOI: 10.5281/zenodo.10847679
title: Iron-rich grain-decorated Depressions on Surfaces of Lunar Impact Glasses

description: The dataset includes the semi-quantitative values and EDS spectra of constitutions of iron-rich grain-decorated depressions on surfaces of Chang'E-5 impact glass particles. Semi-quantitative values were classified by ultra-thin sections, and EDS spectra were marked by sampling sites.
DOI: 10.5281/zenodo.10842354
title: 12S
DOI: 10.5281/zenodo.10842355
title: 12S
DOI: 10.5281/zenodo.10043508
title: UKCP data on daily precipitation, jet diagnostics and weather types
DOI: 10.5281/zenodo.10043509
title: UKCP data on daily precipitation, jet diagnostics and weather types
DOI: 10.6084/m9.figshare.25449808
title: Cambodia Disposal Sites v.1

description: Disposal sites are also known as open dumping and landfills, and they include all areas referred to as the final disposal in Cambodia. This data shows the final results of disposal site detection by a Sentinel-2P image trained for a machine learning model (random forest and convolutional neural network) with the epoch training by 100 iteration.
DOI: 10.6084/m9.figshare.22785356
title: Surviving at the highest and coldest: nutritional and chemical components of fallback foods for Yunnan snub-nosed

description: 1. The food availablility index between two lichen groups (<em>Bryoria</em> spp. and <em>Usnea longissima</em>) and leaes, and the temperature.
2. The nutritional and chemical components of 27 lichen samples.
3. The diet of asian colobines.
4. The feeding times spend on different lichen groups.
<br>
DOI: 10.6084/m9.figshare.22785356.v3
title: Surviving at the highest and coldest: nutritional and chemical components of fallback foods for Yunnan snub-nosed

description: 1. The food availablility index between two lichen groups (<em>Bryoria</em> spp. and <em>Usnea longissima</em>) and leaes, and the temperature.
2. The nutritional and chemical components of 27 lichen samples.
3. The diet of asian colobines.
4. The feeding times spend on different lichen groups.
<br>
DOI: 10.6084/m9.figshare.22785356.v2
title: Nutritional and chemical components of lichens, unique fallback food in nonhuman primates

description: 1. The food availablility index between two lichen groups (<em>Bryoria</em> spp. and <em>Usnea longissima</em>) and leaes, and the temperature.
2. The nutritional and chemical components of 27 lichen samples.
3. The diet of asian colobines.
4. The feeding times spend on different lichen groups.
<br>
DOI: 10.6084/m9.figshare.25422748.v1
title: <b>Taurolithocholic acid suppresses hemorrhagic fever virus-induced ferroptosis and inhibits viral replication</b>

description: The dataset contains the all source data of this manuscript.
DOI: 10.5281/zenodo.10684863
title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents - MD Simulation XVG Files and Complex PDB Files (Docking Results)

description: This repository contains XVG files representing both unbound and ligand-bound complexes of TSLP and IL33 proteins (Output of MD Simualtions). Additionally, it includes the PDB files corresponding to these complexes for both TSLP and IL33 (Output of docking calculation).

Manuscript Title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents
DOI: 10.5281/zenodo.10837120
title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents - MD Simulation XVG Files and Complex PDB Files (Docking Results)

description: This repository contains input and output files of MD simulations along with MM/PBSA related files

Manuscript Title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents
DOI: 10.5281/zenodo.10684862
title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents - MD Simulation XVG Files and Complex PDB Files (Docking Results)

description: This repository contains input and output files of MD simulations along with MM/PBSA related files

Manuscript Title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents
DOI: 10.5281/zenodo.10835032
title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents - MD Simulation XVG Files and Complex PDB Files (Docking Results)

description: This repository contains XVG files representing both unbound and ligand-bound complexes of TSLP and IL33 proteins (Output of MD Simualtions). Additionally, it includes the PDB files corresponding to these complexes for both TSLP and IL33 (Output of docking calculation).

Manuscript Title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents
DOI: 10.5281/zenodo.5081029
title: "@alex, this fixes #9": Analysis of Referencing Patterns in Pull Request Discussions

description: This publication consists of a dataset of 7k references manually identified in 450 Pull request (PR) discussion threads sampled from GitHub in CSV format. In addition to the dataset, it also contains R code files which were written to analyze this dataset statistically. This dataset is released under the research, which is accepted for publication at CSCW 2021 conference, titled "@alex, this fixes #9": Analysis of Referencing Patterns in Pull Request Discussions". <strong>Paper Abstract</strong> Pull Requests (PRs) are a frequently used method for proposing changes to source code repositories. When discussing proposed changes in a PR discussion, stakeholders often reference a wide variety of information objects for establishing shared awareness and common ground. Previous work has not considered how referential behavior impacts collaborative software development via PRs. This knowledge gap is the major barrier in evaluating the current support for referencing in PRs and improving them. We conducted an explorative analysis of ~7K references, collected from 450 public PRs on GitHub, and constructed taxonomies of referent types and expressions. Using our annotated dataset, we identified several patterns in the use of references. Referencing source code elements was prevalent but the authoring interface lacks support for it. Three classes of contextual factors influence referencing behaviors: referent type, discussion thread, and project attributes. Referencing patterns may indicate PR outcomes (e.g., merged PRs frequently reference issues, users, and tests). We conclude with design implications to support more effective referencing in PR discussion interfaces.
DOI: 10.5281/zenodo.7806109
title: Evaluation of the impact of interdisciplinarity on the careers of researchers

description: This questionnaire, developed by CNRS’ Mission for Transversal and Interdisciplinary Initiatives, aims to assess the impact of involvement in the development of an interdisciplinary research project on the careers of researchers. It has been sent to a list of pre-identified CNRS staff. Answers, together with facts and figures from CNRS HR department have been analysed and discussed in a publication, which is under review. THe original questionnaire was in French. In order to give access to a wide audience, we have translated into English. Please feel free to contact us, if you are interested in the French version.