cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19901831
title: Complexes with Furyl-Substituted 3-Hydroxychromone: Synthesis, Characterization and Fluorescence Studies

description: 2-(2-Furyl)-3-hydroxychromone (HL) reacts with MII ions in the formation of quadratic [Cu(L)2] (3), octahedral [M(L)2(OH2)2] (M = Co (1), Ni (2), Zn (4), Mn (5)) and seesaw [M(L)2] (M = Sn (6), Pb (7)) complexes. Recrystallization of complexes 1-3 in presence of pyridine lead to [M(L)2(py)2] (1a-3a) aducts. All compounds were characterized by Fourier transform infrared spectroscopy (FTIR). Complexes 1-7 were analyzed by UV-Vis and diffuse reflectance spectroscopies. The estimated band gap energies range from 2.90-3.15 eV. The crystal structure of complexes 6 and 7 revealed the influence of the stereochemically active lone pair due to their electronic configuration ns2. An intense fluorescence emission band centered at approximately 600 nm (λexc centered at 340 nm) has been observed for complex 6 in the solid state. In N,N-dimethylformamide (DMF) solution, complex 6 showed two emission bands (468 and 538 nm) when excited from 300 to 380 nm, and only one emission band (468 nm) when excited from 385 to 420 nm.
DOI: 10.6084/m9.figshare.19901831.v1
title: Complexes with Furyl-Substituted 3-Hydroxychromone: Synthesis, Characterization and Fluorescence Studies

description: 2-(2-Furyl)-3-hydroxychromone (HL) reacts with MII ions in the formation of quadratic [Cu(L)2] (3), octahedral [M(L)2(OH2)2] (M = Co (1), Ni (2), Zn (4), Mn (5)) and seesaw [M(L)2] (M = Sn (6), Pb (7)) complexes. Recrystallization of complexes 1-3 in presence of pyridine lead to [M(L)2(py)2] (1a-3a) aducts. All compounds were characterized by Fourier transform infrared spectroscopy (FTIR). Complexes 1-7 were analyzed by UV-Vis and diffuse reflectance spectroscopies. The estimated band gap energies range from 2.90-3.15 eV. The crystal structure of complexes 6 and 7 revealed the influence of the stereochemically active lone pair due to their electronic configuration ns2. An intense fluorescence emission band centered at approximately 600 nm (λexc centered at 340 nm) has been observed for complex 6 in the solid state. In N,N-dimethylformamide (DMF) solution, complex 6 showed two emission bands (468 and 538 nm) when excited from 300 to 380 nm, and only one emission band (468 nm) when excited from 385 to 420 nm.
DOI: 10.6084/m9.figshare.19901847
title: Image Filters: Effects of Emotion Displays on Followers’ Perceptions of Principled Leaders

description: ABSTRACT We analyze how followers respond to principled and unprincipled leaders as they express positive and negative emotions, based on the moral tenets of authentic leadership theory. Grounded on the theoretical principles of emotion contagion and cognitive interpretation, we propose that negative affective displays taint followers’ perceptions of authentic leaders and that positive affective displays brighten followers’ perceptions of inauthentic leaders. We tested these hypotheses in two laboratory experiments. Results indicate that while negative affective displays significantly disfavored perceptions about an authentic leader, positive affective displays did not favor attitudes about the leader. In contrast, positive affective displays not only favored attitudes toward an inauthentic leader but also positively influenced judgments regarding the leader’s ethicality. Passive negative displays led to more favorable attitudes toward an inauthentic leader than active negative displays. Our findings unveil followers’ susceptibility to distant leader’s emotion displays, highlighting the nexus among leadership, emotions, and ethics, as well as their relevance in the organizational and political arenas.
DOI: 10.6084/m9.figshare.19901847.v1
title: Image Filters: Effects of Emotion Displays on Followers’ Perceptions of Principled Leaders

description: ABSTRACT We analyze how followers respond to principled and unprincipled leaders as they express positive and negative emotions, based on the moral tenets of authentic leadership theory. Grounded on the theoretical principles of emotion contagion and cognitive interpretation, we propose that negative affective displays taint followers’ perceptions of authentic leaders and that positive affective displays brighten followers’ perceptions of inauthentic leaders. We tested these hypotheses in two laboratory experiments. Results indicate that while negative affective displays significantly disfavored perceptions about an authentic leader, positive affective displays did not favor attitudes about the leader. In contrast, positive affective displays not only favored attitudes toward an inauthentic leader but also positively influenced judgments regarding the leader’s ethicality. Passive negative displays led to more favorable attitudes toward an inauthentic leader than active negative displays. Our findings unveil followers’ susceptibility to distant leader’s emotion displays, highlighting the nexus among leadership, emotions, and ethics, as well as their relevance in the organizational and political arenas.
DOI: 10.6084/m9.figshare.19901855.v1
title: Green Synthesis of Upconverting NaYF4 and NaGdF4 Materials and Energy Levels Determination

description: An alternative green route using a domestic microwave oven to synthesize NaGdF4:Yb,Tm and NaYF4:Yb,Er was successfully developed. Decreasing dopants concentration increased the β-NaREF4/α-NaREF4 ratio in NaGdF4. The scanning electron microscopy (SEM) images of NaGdF4 showed particles ranging from 500 nm to 1 μm with formation of aggregates up to 100 μm, with two different surface morphologies. The NaGdF4:Yb,Tm emission spectrum showed white-like emission due to Er3+ and Eu3+ contamination. The bandgaps of undoped NaGdF4 and NaYF4 were measured using synchrotron radiation vacuum-UV (VUV) diffuse reflectance, with values of 10.20 eV for the cubic phase and 10.80 eV for the hexagonal phase for both materials. The determination of the RE2+/3+ energy level positions in these fluorides sheds new light on the design of efficient upconversion materials.
DOI: 10.6084/m9.figshare.19901855
title: Green Synthesis of Upconverting NaYF4 and NaGdF4 Materials and Energy Levels Determination

description: An alternative green route using a domestic microwave oven to synthesize NaGdF4:Yb,Tm and NaYF4:Yb,Er was successfully developed. Decreasing dopants concentration increased the β-NaREF4/α-NaREF4 ratio in NaGdF4. The scanning electron microscopy (SEM) images of NaGdF4 showed particles ranging from 500 nm to 1 μm with formation of aggregates up to 100 μm, with two different surface morphologies. The NaGdF4:Yb,Tm emission spectrum showed white-like emission due to Er3+ and Eu3+ contamination. The bandgaps of undoped NaGdF4 and NaYF4 were measured using synchrotron radiation vacuum-UV (VUV) diffuse reflectance, with values of 10.20 eV for the cubic phase and 10.80 eV for the hexagonal phase for both materials. The determination of the RE2+/3+ energy level positions in these fluorides sheds new light on the design of efficient upconversion materials.
DOI: 10.48370/ofd/fat6rs/rbfh13
title: FMW Dichostereum granulosum (Pers.) Boidin & Lanq. M-4101 (2).JPG

description: :unav
DOI: 10.48370/ofd/fat6rs/rezci2
title: FMW Dichostereum granulosum (Pers.) Boidin & Lanq. M-4101.JPG

description: :unav
DOI: 10.48370/ofd/fat6rs/opnkia
title: FMW Dichostereum granulosum (Pers.) Boidin & Lanq. M-4101 (3).JPG

description: :unav
DOI: 10.48370/ofd/fat6rs
title: Dichostereum granulosum (Pers.) Boidin Lanq., 4101

description: Fungarium Macromycetes
DOI: 10.6084/m9.figshare.19901873
title: DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2

description: A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations. In the docking study, the receiver was considered rigid and the drugs flexible. The Lamarckian genetic algorithm with global search and Pseudo-Solis and Wets with local search were adopted for docking. Absorption, distribution, metabolism, excretion and toxicological properties were obtained from the Pre-ADMET online server. In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS-CoV-2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties. Therefore, we recommend carrying out further studies with in vitro tests and subsequent clinical tests to analyze its effectiveness in the treatment of SARS-CoV-2.
DOI: 10.6084/m9.figshare.19901873.v1
title: DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2

description: A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations. In the docking study, the receiver was considered rigid and the drugs flexible. The Lamarckian genetic algorithm with global search and Pseudo-Solis and Wets with local search were adopted for docking. Absorption, distribution, metabolism, excretion and toxicological properties were obtained from the Pre-ADMET online server. In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS-CoV-2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties. Therefore, we recommend carrying out further studies with in vitro tests and subsequent clinical tests to analyze its effectiveness in the treatment of SARS-CoV-2.
DOI: 10.6084/m9.figshare.19901871
title: Synergy between Experimental and Theoretical Investigations Reveals the Anti‑Corrosion Efficiency of Imine-Chalcones

description: The inhibitory action of three imine-chalcones on carbon steel corrosion in HCl was investigated by theoretical and experimental methods. Quantum descriptors were calculated at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)-D3/def2-TZVPP level allowing the prediction of efficiency inhibition ranking. Electrochemical techniques and mass loss experiments were employed to determine inhibition efficiencies and related experimental parameters. Scanning electron microscopy was employed for metal surface analysis. The N-[(1Z,2E)-1,3-diphenylprop-2-in-1-ylidene]-1-phenethylamine (IM-F) was pointed out as the most efficient inhibitor in this group, with 96% of corrosion inhibition. Moreover, theoretical results obtained from periodic calculations for the adsorption on the Fe(110) surface corroborated the highest efficacy of IM-F.
DOI: 10.6084/m9.figshare.19901871.v1
title: Synergy between Experimental and Theoretical Investigations Reveals the Anti‑Corrosion Efficiency of Imine-Chalcones

description: The inhibitory action of three imine-chalcones on carbon steel corrosion in HCl was investigated by theoretical and experimental methods. Quantum descriptors were calculated at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)-D3/def2-TZVPP level allowing the prediction of efficiency inhibition ranking. Electrochemical techniques and mass loss experiments were employed to determine inhibition efficiencies and related experimental parameters. Scanning electron microscopy was employed for metal surface analysis. The N-[(1Z,2E)-1,3-diphenylprop-2-in-1-ylidene]-1-phenethylamine (IM-F) was pointed out as the most efficient inhibitor in this group, with 96% of corrosion inhibition. Moreover, theoretical results obtained from periodic calculations for the adsorption on the Fe(110) surface corroborated the highest efficacy of IM-F.
DOI: 10.48370/ofd/zf6mrd/0pnzhh
title: m-4493.tif

description: :unav
DOI: 10.48370/ofd/zf6mrd/wrfrio
title: FMW Diplomitoporus crustulinus (Bresadola) Domański M-4493 (2).JPG

description: :unav
DOI: 10.48370/ofd/zf6mrd/uoui03
title: FMW Diplomitoporus crustulinus (Bresadola) Domański M-4493.JPG

description: :unav
DOI: 10.48370/ofd/zf6mrd/gps9m7
title: FMW Diplomitoporus crustulinus (Bresadola) Domański M-4493 (3).JPG

description: :unav
DOI: 10.48370/ofd/zf6mrd
title: Diplomitoporus crustulinus (Bresadola) Domański, 4493

description: Grzyby makromycetes
DOI: 10.6084/m9.figshare.19901906
title: SALTPETER: THE STRATEGIC CHEMICAL PRODUCT IN THE PAST OF BRAZIL.

description: Saltpeter demanded for a long-time strategic attention in view of its importance in the form of gunpowder by the governments of many nations. The sources of this mineral in Brazil were almost always associated to the soil in caves, which was extracted because of a limited amount of that precious salt. The first references pointed out that saltpeter was first discovered in the São Francisco basin in regions of the south of the Captaincy of Bahia and in the north of Minas Gerais. Some historical documents show that the Serra do Baldim was the object of intensive mining activities of saltpeter from its caves and the product became the focus of conflicts and left scars on the walls of some limestone caverns.
DOI: 10.6084/m9.figshare.19901906.v1
title: SALTPETER: THE STRATEGIC CHEMICAL PRODUCT IN THE PAST OF BRAZIL.

description: Saltpeter demanded for a long-time strategic attention in view of its importance in the form of gunpowder by the governments of many nations. The sources of this mineral in Brazil were almost always associated to the soil in caves, which was extracted because of a limited amount of that precious salt. The first references pointed out that saltpeter was first discovered in the São Francisco basin in regions of the south of the Captaincy of Bahia and in the north of Minas Gerais. Some historical documents show that the Serra do Baldim was the object of intensive mining activities of saltpeter from its caves and the product became the focus of conflicts and left scars on the walls of some limestone caverns.
DOI: 10.6084/m9.figshare.19901907
title: EFFECT OF Hg2+ AND OF THE IONS Cu2+, Fe2+, Ni2+, Sn2+, AND Zn2+ ON THE STABILITY OF SILVER NANOPARTICLES: AN INTERDISCIPLINARY PRACTICE OF EXPERIMENTAL NANOTECHNOLOGY.

description: The growing predominance of nanoscience and nanotechnology makes it increasingly important that these topics become an integral part of all scientific education. For this reason, in the present work, an interdisciplinary experiment of nanotechnology is introduced. As silver nanoparticles (AgNPs) are the most applied nanomaterial in consumer products, the current understanding of their stability is needed. Silver nanoparticles were synthesized using chitosan as a capping agent and a size distribution of 9.7 nm was determined by transmission electron microscopy. After preparation, the AgNPs colloid was divided into two parts. One part was stored in dark at 4.0 ± 1.0 ºC and it was removed out from the fridge only to be analyzed by UV-vis. The second part was used to study the colloid stability in the presence of Hg2+, and also in the combination of mercury with the ions Cu2+, Fe2+, Ni2+, Sn2+, and Zn2+. The UV-vis analysis indicated that the AgNPs were oxidized in the presence of these ions, but in different intensities, which can be explained by using the electrochemistry approach. This work may be relevant for graduate-level or upper-level undergraduate experimental course preparation as the procedure is simple and easily reproducible in a typical chemistry laboratory.
DOI: 10.6084/m9.figshare.19901907.v1
title: EFFECT OF Hg2+ AND OF THE IONS Cu2+, Fe2+, Ni2+, Sn2+, AND Zn2+ ON THE STABILITY OF SILVER NANOPARTICLES: AN INTERDISCIPLINARY PRACTICE OF EXPERIMENTAL NANOTECHNOLOGY.

description: The growing predominance of nanoscience and nanotechnology makes it increasingly important that these topics become an integral part of all scientific education. For this reason, in the present work, an interdisciplinary experiment of nanotechnology is introduced. As silver nanoparticles (AgNPs) are the most applied nanomaterial in consumer products, the current understanding of their stability is needed. Silver nanoparticles were synthesized using chitosan as a capping agent and a size distribution of 9.7 nm was determined by transmission electron microscopy. After preparation, the AgNPs colloid was divided into two parts. One part was stored in dark at 4.0 ± 1.0 ºC and it was removed out from the fridge only to be analyzed by UV-vis. The second part was used to study the colloid stability in the presence of Hg2+, and also in the combination of mercury with the ions Cu2+, Fe2+, Ni2+, Sn2+, and Zn2+. The UV-vis analysis indicated that the AgNPs were oxidized in the presence of these ions, but in different intensities, which can be explained by using the electrochemistry approach. This work may be relevant for graduate-level or upper-level undergraduate experimental course preparation as the procedure is simple and easily reproducible in a typical chemistry laboratory.
DOI: 10.6084/m9.figshare.19901918
title: OPTIMIZATION OF BREWING WASTE’S (TRUB) PHENOLIC COMPOUNDS EXTRACTION BY ULTRASOUND ASSISTED USING RESPONSE SURFACE METHODOLOGY

description: The brewing waste, also known as trub, is an abundant by-product of the brewing industry. Such material presents high levels of phenolic compounds, which promote antioxidant, antimicrobial and antifungal effects, turning the trub economically attractive. In this study, the trub’s phenolic compounds were extracted by ultrasound-assisted extraction technology. Such experiments were conducted according to a central composite rotatable design (CCRD), with the evaluated parameters being ethanol concentration, solid-liquid ratio and extraction temperature. Response surface methodology (RSM) described the effect of process’ variables through second order polynomial models, adjusted appropriately for such analysis, and optimized the operating conditions, aiming to obtain the maximum extraction of phenolic compounds through the proposed technique. The extraction’s optimal conditions for the evaluated variables were ethanol concentration of 58%, solid-liquid ratio of 1 g per 32 mL, and extraction temperature of 36 ºC, during a 30 minute process. Considering such experimental conditions, the total amount of phenolic compounds was equal to 7.23 mg of gallic acid g-1 trub, indicating that a great concentration of phenolic compounds can be extracted from this material through the proposed technique. Thus, this indicates that trub might be a promising by-product that can be used in different industrial fields.
DOI: 10.6084/m9.figshare.19901918.v1
title: OPTIMIZATION OF BREWING WASTE’S (TRUB) PHENOLIC COMPOUNDS EXTRACTION BY ULTRASOUND ASSISTED USING RESPONSE SURFACE METHODOLOGY

description: The brewing waste, also known as trub, is an abundant by-product of the brewing industry. Such material presents high levels of phenolic compounds, which promote antioxidant, antimicrobial and antifungal effects, turning the trub economically attractive. In this study, the trub’s phenolic compounds were extracted by ultrasound-assisted extraction technology. Such experiments were conducted according to a central composite rotatable design (CCRD), with the evaluated parameters being ethanol concentration, solid-liquid ratio and extraction temperature. Response surface methodology (RSM) described the effect of process’ variables through second order polynomial models, adjusted appropriately for such analysis, and optimized the operating conditions, aiming to obtain the maximum extraction of phenolic compounds through the proposed technique. The extraction’s optimal conditions for the evaluated variables were ethanol concentration of 58%, solid-liquid ratio of 1 g per 32 mL, and extraction temperature of 36 ºC, during a 30 minute process. Considering such experimental conditions, the total amount of phenolic compounds was equal to 7.23 mg of gallic acid g-1 trub, indicating that a great concentration of phenolic compounds can be extracted from this material through the proposed technique. Thus, this indicates that trub might be a promising by-product that can be used in different industrial fields.
DOI: 10.15156/bio/sh0908024.09fu
title: SH0908024.09FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0908025.09fu
title: SH0908025.09FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0908026.09fu
title: SH0908026.09FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.