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opencc-by-4.0Jul 2022View details →

Data for "Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage"

<div>In the following subdirectories are the input and output of DFT and conformer calculations for this publication:</div> <div> </div> <div>DOI: 10.1039/D3CC00072A</div> <div> </div> <div>Previously uploaded in 10.5281/zenodo.8432296 and <a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer">https://github.com/andrewtarzia/citable_data</a></div> <div> </div> <div>sub-directories:</div> <div> <ul> <li>intermediate_calculations/ <ul> <li>Input intermediate structures, incl. amine, aldehyde and water precursors, as `.mol` files.</li> <li>Output structures from GFN2-xTB optimisation as `_opt.mol` and `_opt.xyz` files.</li> <li>GFN2-xTB energies for different solvents as `_SOLV.ey` files.</li> <li>`.csv` files containing: <ul> <li>all_total_energies.csv : Total energy of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]</li> <li>all_formation_energies.csv : Formation energy of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]</li> <li>all_formation_energies_per_imine.csv : Formation energy per imine bond formed of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]</li> </ul> </li> </ul> </li> <li>intermediate_calculations/gaussian_calculations/ [note that these are not used in the manuscript] <ul> <li>Gaussian16 input and output for DFT calculations on the intermediates.</li> <li>Structures are the GFN2-xTB optimised structures.</li> <li>File names match the directory above as such `NAME_opt_SOLV_METHOD.gau/log` <ul> <li>SOLV include `gas`, `dcm` (dichloromethane) and `cfm` (chloroform).</li> <li>METHOD inclde `pbe` (PBE1PBE/Def2TZVP) and `mp2` (MP2/aug-cc-pVDZ).</li> </ul> </li> </ul> </li> <li>intermediate_calculations/orca_calculations/ [note that these are not used in the manuscript] <ul> <li>Orca input and output for DFT calculations on the intermediates.</li> <li>Structures for B97-3c optimisation are the GFN2-xTB optimised structures. <ul> <li>Result for each intermediate are saved as `_o_NAME_opt_B97-3c.xyz`.</li> </ul> </li> <li>Structures for the MP2 single-point are the B97-3c output. [note that these are not used in the manuscript]</li> <li>File names match the directory above as such `o_NAME_opt_METHOD.in/out` <ul> <li>All calculations performed in gas phase.</li> <li>METHOD inclde `B97-3c` (composite method) and `MP2` (RI-MP2 cc-pVTZ). [note that these are not used in the manuscript]</li> </ul> </li> </ul> </li> <li>conformer_calculations/ <ul> <li>Eight zipped directories for four diamines and four imines used in conformer analysis including all optimised conformer structures and their energies.</li> <li>Four zipped directories (`opls_structures`) containing Macromodel/OPLS3e conformers.</li> </ul> </li> </ul> </div>

opencc-by-4.0Apr 2024View details →

DESIGN, SYNTHESIS AND STUDY OF BIOLOGICAL ACTIVITY OF PEPTIDES WITH NEUROPROTECTIVE PROPERTIES

The main purpose of this project is to search for novel compounds that will protect neurons against oxidative stress (6-hydroxydopamine, 6-OHDA) and glucocorticoids (corticosterone, CORT) in a human neuroblastoma cell line (SH-SY5Y) and elucidate the mechanism by which attenuated the physiological changes induced by these neurotoxins. We will explore whether this protective role of tested compounds will be involved also in the regulation of apoptosis, maintaining oxidoreductive balance, and stabilization of mitochondrial membrane potential. Furthermore, the involvement of the BDNF/TrkB-ERK-CREB/mTOR signalling pathway in neuronal survival will be examined.

opencc-by-4.0Apr 2024View details →

Solution-Based Synthesis of Oxide-Free MoS2 Film: Exploring Interface Mechanisms

We present a novel method for synthesizing oxidation-free MoS2 films, focusing on interface mechanisms. By utilizing a sulfurization-free solution process and single-step annealing, we fabricate films on Si3N4 surfaces with improved uniformity, exhibiting surface roughness below 0.5 nm and a 4 nm thickness at a precursor concentration of 30 mM, annealed between 700 and 800ºC. Characterization reveals a hexagonal lattice structure with crystallographic orientations of (1 1 0 0) and (1 2 1 0), featuring lattice spacings of 0.27 nm and 0.16 nm, respectively. XPS analysis on SiO2 substrates shows migration of oxygen species, evidenced by a Si 2p spectrum shift to binding energies between 102.6 eV and 102.8 eV. MoS2 films on Si3N4 exhibit a complex Si 2p peak evolution between 100.9 eV and 101.8 eV, providing insights into oxide-free MoS2 film synthesis for advanced electronic devices. This dataset includes all the raw data associated with this study.

opencc-by-4.0Apr 2024View details →

Data for 'From Gel to Crystal: Mechanism of HfO2 and ZrO2 Nanocrystal Synthesis in Benzyl Alcohol'

Data of the figures in the publication "From Gel to Crystal: Mechanism of HfO2 and ZrO2 Nanocrystal Synthesis in Benzyl Alcohol". The .pxp documents contain the experimental data of the figures in the manuscript and they can be opened/edited with the software IGOR Pro 6.3 or higher. Table of contents: Figure 1. (A) Microwave-assisted solvothermal synthesis of HfO2 nanocrystals starting from HfCl4·2THF in benzyl alcohol. (B) XRD spectrum (black) with a monoclinic reference spectrum (blue, Crystallographic Open Database ID 9013470). (C) Pictures of the upside down microwave tube, stopped at different time points in the reaction to indicate the disappearance of the gel over time. (D) TEM image of the synthesized NCs shows their ellipsoidal shape. The size distribution and a zoom of a single NC are shown in the top and bottom left corner, respectively. (E) The rapid increase in storage modulus G′ and loss modulus G″ over time (average of 3 measurements) indicates the point where the solution turns into a gel. (F) Storage modulus G′ and loss modulus G″ of the gel after repeatedly (three cycles) applying 10% (stress) and 1% (recovery) shear stress (γ) at 25 °C and (G) at 160 °C. Figure 2. (A) Titration of HfCl4·2THF with benzyl alcohol in the presence of TOPO in C6D6, followed via 31P NMR. The spectra have a relative x-offset of 1 ppm with respect to each other for clarity. (B) Coordination numbers of chloride and oxygen surrounding the hafnium center, calculated from the EXAFS data. (C) Hf–O distance contraction at increasing temperature. The octahedral of the HfCl3OBn·2THF structure is shown for clarity. Figure 3. (A) 1H NMR assignment of the resonances in the supernatant between 4.4 and 4.8 ppm. The full width at half-maximum (in Hz) of the benzyl alcohol peak is indicated and decreases with increasing temperature. (B) Equivalents of benzyl alcohol, dibenzyl ether, and benzyl chloride with respect to hafnium (taking into account other side products present) in the reaction supernatant at increasing temperature. The amount of water is calculated based on the amount of dibenzyl ether and benzyl chloride detected. Figure 4. (A) In situ total scattering data showing G(r) as a function of time. Dashed lines indicate when temperature is increased. Selected PDFs from the intermediate and the final stage of the reaction are plotted. (B) PDF of the precursor structure with major peaks assigned and in comparison to simulated PDFs based on the possible precursor structures. Fit of the PDF data of (C) the intermediate gel, collected after 9 min of reaction at 150 °C, and (D) the final product to m-HfO2, collected after 81 min of total reaction time. (E) Refined crystallite size and scale factor as a function of time. (F) TEM image of a sample after 3 min at 220 °C. The size distribution (25 particles) and zoom of a single NC are shown in the top and bottom left corner, respectively. Figure 5. Isolated particle yield of HfO2 NC syntheses run for different reaction times. The yield can be significantly improved at only 1 h by adding water postsynthesis. Each reaction is performed in triplicate, and yield is determined gravimetrically.

opencc-by-sa-4.0May 2024View details →

Extracted synthesis conditions for Nb:TiO2 films from scientific papers

The csv file contains the dataset for synthesis conditions for Nb doped TiO2 films extracted from scientific papers using a knowledge graph.

Rendered Stimuli for "Spatial Analysis and Synthesis Methods: Subjective and Objective Evaluations Using Various Microphone Arrays in the Auralization of a Critical Listening Room"

<h2>Rendered Stimuli from the Subjective Evaluation</h2> This archive (<code>Stimuli.zip</code>) contains the rendered stimuli used in the subjective evaluation of various spatial analysis and synthesis methods, as described in the paper "Spatial Analysis and Synthesis Methods: Subjective and Objective Evaluations Using Various Microphone Arrays in the Auralization of a Critical Listening Room" by Alan Pawlak, Hyunkook Lee, Aki Mäkivirta, and Thomas Lund. The stimuli are provided to improve the reproducibility of the study and to allow readers to listen to the same audio samples used in the subjective evaluation. <h2>File Naming Convention:</h2> <code>SYSTEM_PROGRAMMEMATERIAL_AZIMUTH_ELEVATION_-26LUFS.wav</code> - <code>SYSTEM</code>: The spatial analysis and synthesis method used (e.g., BSDM-6OM1-Omni, HO-SIRR, SDM-em32, etc.) - <code>PROGRAMMEMATERIAL</code>: The anechoic audio sample used (Bongo, Speech, Orchestra) - <code>AZIMUTH</code>: The azimuth angle of the sound source (e.g., 0, 30, 45, 90, 135) - <code>ELEVATION</code>: The elevation angle of the sound source (e.g., 0, 45) <h2>Audio File Specifications:</h2> - Format: WAV - Sample Rate: 48 kHz - Bit Depth: 32-bit - Loudness Normalization: -26 LUFS To use these stimuli, simply load the desired WAV file into your audio playback software. For more information about the study, please refer to the full paper. Pawlak, A., Lee, H., Mäkivirta, A. and Lund, T., 2024. Spatial Analysis and Synthesis Methods: Subjective and Objective Evaluations Using Various Microphone Arrays in the Auralization of a Critical Listening Room.

The Aliased Complex Oscillator as a Paradigm for Analog Physical Modeling Sound Synthesis --- Audio Samples

Additional material to the paper with the title: "The Aliased Complex Oscillator as a Paradigm for Analog Physical Modeling Sound Synthesis"

Data for article: 'Synthesis and Reactivity of an Anionic Diazoolefin'

This upload contains raw data (NMR, Mass, IR, UV) files for the article:  Bastiaan Kooij, Zhaowen Dong, Farzaneh Fadaei-Tirani, Rosario Scopelliti, and Kay Severin, 'Synthesis and Reactivity of an Anionic Diazoolefin'  Angew. Chem. Int. Ed. 2023, DOI: 10.1002/anie.202308625

Computational Data for "Synthesis of (1-silyl)allylboronates by KOtBu-catalyzed ring-opening gem-silylborylation of cyclopropenes"

Computational data used for the article "Synthesis of (1-silyl)allylboronates by KOtBu-catalyzed ring-opening gem-silylborylation of cyclopropenes". This Includes the computational output files of geometries, optimizations, and frequency calculations of all mentioned structures.

Synthesis and characterization of fluorescent silica nanoparticles DATASET

The synthesis of fluorescent nanoparticles has many potential applications in bio-imaging for enhanced and safer cell marking. Herein, two Stöber synthesis pathways were explored to incorporate fluorescein and rhodamine B in silica nanoparticles. Their luminescence properties were studied and probed with fluorescence spectroscopy. Mixed results were obtained. Simultaneous synthesis of nanoparticles and addition of fluorescent molecules seems to be the more promising pathway.

opencc-by-4.0Jul 2020View details →

Figure 6 in Synthesis of silver nanoparticles using Lactobacillus bulgaricus and assessment of their antibacterial potential

Figure 6. EDS Analysis of AgNPs synthesized by Lactobacillus bulgaricus.

opencc-by-4.0Jul 2020View details →

Figure 3 in Synthesis of silver nanoparticles using Lactobacillus bulgaricus and assessment of their antibacterial potential

Figure 3. Results of suspension at different AgNO 3 concentrations of Lactobacillus bulgaricus.

opencc-by-4.0Jun 2024View details →

Synthesis of 4-Quinolone N-Oxides via Controlled Partial Hydrogenation of 2-Nitrobenzoyl Enamines - NMR Data

This archive contains raw 1H/13C FIDs and associated data in Bruker-specific format that can be viewed with Bruker’s TopSpin or other appropriate NMR processing software. The subfolders are named in accordance with the compound numbering in the associated research paper (Synthesis of 4-Quinolone N-Oxides via Controlled Partial Hydrogenation of 2-Nitrobenzoyl Enamines). Correspondence: angelov@uni-plovdiv.bg

FIGURE 115 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

FIGURE 115. Tropidolaemus subannulatus (Puerto Princesa, Palawan Id.) (KU 309565). Photo © RMB.

FIGURE 103 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

FIGURE 103. Laticauda laticaudata. Photo © JT.

FIGURE 84 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

FIGURE 84. Oxyrhabdium modestum (Agusan del Norte Prov., Mindanao Id.) (KU 334388). Photo © RMB.

MAP 1 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

MAP 1. Topographic base map for the Philippine Archipelago.

FIGURE 101 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

FIGURE 101. Hydrophis [Leioselasma] spiralis. Photo © HV.

FIGURE 22 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature

FIGURE 15 in Synopsis of the Snakes of the Philippines A Synthesis of Data from Biodiversity Repositories, Field Studies, and the Literature