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Dataset of "Elucidation of factors shaping reactivity of 5'-deoxyadenosyl – a prominent organic radical in biology"
<p>This study investigates the factors modulating the reactivity of 5'-deoxyadenosyl (5'dAdo•) radical, a potent hydrogen atom abstractor, present in the active sites of radical SAM enzymes, but otherwise undergoing a rapid self-decay in aqueous solution. Here, we compare hydrogen atom abstraction (HAA) reactions between native substrates of radical SAM enzymes and 5'dAdo• in aqueous solution and in two enzymatic microenvironments and reveal that HAA efficiency of 5'dAdo• depends on (i) formation of 5'dAdo• in a pre-ordered complex with a substrate, which attenuates the unfavorable effect of substrate:5'dAdo• complex formation, (ii) hindering the conformational change associated with self-decay by performing the reaction in a tight cavity. The enzymatic cavity, however, does not have a strong effect on the HAA activity of 5'dAdo•. We performed an analysis of HAA performed by 5'dAdo• based on the three-component thermodynamic model incorporating the diagonal effect of the free energy of reaction, and the off-diagonal effect of asynchronicity and frustration. The study is based on the straightforward relationship between the off-diagonal thermodynamic effects and the electronic-structure descriptor – the redistribution of charge between the reactants during the reaction. It allows to access HAA-competent redox and acidobasic properties of 5'dAdo• that are otherwise unavailable due to its instability upon one-electron reduction and protonation. The results show that all reactions feature a favourable thermodynamic driving force and tunneling, the latter of which lowers systematically barriers by ~2 kcal mol-1. In addition, most of the reaction experience a favourable off-diagonal thermodynamic contribution. In HAA reactions, 5'dAdo• acts as a weak oxidant as well as a base, also 5'dAdo•-promoted HAA reactions proceed with quite low degree of asynchronicity of proton and electron transfer. Finally, the study elucidates the crucial and dual role of asynchronicity. It directly lowers the barrier as a part of the off-diagonal thermodynamic contribution, but also indirectly increases the non-thermodynamic part of the barrier by controlling the adiabatic coupling between proton and electron transfer. The latter signals that the reaction proceeds as a hydrogen atom transfer rather than a proton-coupled electron transfer.</p>
Measurements and model simulations of iodine monoxide (IO) radical, water vapor (H2O), nitrogen dioxide (NO2) radical, formaldehyde (HCHO), gaseous elemental mercury (Hg0), and oxidized mercury (HgII) at Storm Peak Laboratory, Colorado, during April 2022
<p>This dataset was compiled to accompany the manuscript Lee et al., titled "Elevated Tropospheric Iodine over the Central Continental United States: Is Iodine a Major Oxidant of Atmospheric Mercury?", submitted to <em>AGU Geophysical Research Letters</em>.</p> <p> </p> <p><strong>file01</strong> contains two example spectral proofs for iodine monoxide (IO) radical measured by the University of Colorado Multi-AXis Differential Optical Absorption Spectroscopy (CU MAX-DOAS) instrument at Storm Peak Laboratory, CO (SPL; 3220 meters above sea level; 40.455 degrees North; 106.745 degrees West) during April 2022.</p> <p><strong>file02</strong> contains oxygen collision-induced absorption (O2-O2) slant column densities (SCDs) measured in a spectral fit window from 350 to 388 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file03</strong> contains O2-O2 SCDs measured in a spectral fit window from 425 to 490 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file04</strong> contains IO SCDs measured in a spectral fit window from 417.5 to 438 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file05</strong> contains water vapor (H2O) SCDs measured in a spectral fit window from 425 to 490 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file06</strong> contains nitrogen dioxide (NO2) radical SCDs measured in a spectral fit window from 425 to 490 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file07</strong> contains formaldehyde (HCHO) SCDs measured in a spectral fit window from 328,5 to 359 nm by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file08</strong> contains the profiles of pressure, temperature, O2-O2, ozone (O3), NO2, and H2O derived from ECMWF CAMS reanalysis (April 2022 at SPL) and used in the radiative transfer model McArtim3 to calculate weighting functions for the trace gas profile inversions of IO, H2O, NO2, and HCHO.</p> <p><strong>file09</strong> contains the a priori profiles used for the IO profile inversions during April 2022 at SPL. One profile assumes a "flat" profile shape with a constant volume mixing ratio of 0.10 pptv throughout the atmosphere. The other profile is adapted from the GEOS-Chem April 2022 daytime (SZA < 85) average.</p> <p><strong>file10</strong> contains the a priori profile used for the H2O profile inversions during April 2022 at SPL. The profile is adapted from the GEOS-Chem April 2022 daytime (SZA < 85) average.</p> <p><strong>file11</strong> contains the a priori profile used for the NO2 profile inversions during April 2022 at SPL. The profile is adapted from the GEOS-Chem April 2022 daytime (SZA < 85) average.</p> <p><strong>file12</strong> contains the a priori profile used for the HCHO profile inversions during April 2022 at SPL. The profile is adapted from the GEOS-Chem April 2022 daytime (SZA < 85) average.</p> <p><strong>file13</strong> contains the IO tropospheric vertical column densities (VCDtrop; surface to 12 km), volume mixing ratios near instrument altitude (VMRinstr), and degrees of freedom (DoF) measured by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file14</strong> contains the H2O VCDtrop, VMRinstr, and DoF measured by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file15</strong> contains the NO2 VCDtrop, VMRinstr, and DoF measured by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file16</strong> contains the HCHO VCDtrop, VMRinstr, and DoF measured by the CU MAX-DOAS instrument at SPL from April 1 to April 30, 2022.</p> <p><strong>file17</strong> contains GEOS-Chem simulated temperature, relative humidity, IO VCDtrop & VMRinstr, H2O VCDtrop & VMRinstr, NO2 VCDtrop & VMRinstr, HCHO VCDtrop & VMRinstr, and bromine monoxide (BrO) radical VCDtrop & VMRinstr at SPL from April 1 to April 30, 2022.</p> <p><strong>file18</strong> contains the gaseous elemental mercury (Hg0) measured by the Utah State University dual-channel mercury system at SPL from April 1 to April 30, 2022.</p> <p><strong>file19</strong> contains the oxidized mercury (HgII) measured by the Utah State University dual-channel mercury system at SPL from April 1 to April 30, 2022.</p> <p><strong>file20</strong> contains the GEOS-Chem simulated Hg0 and HgII at SPL from April 1 to April 30, 2022.</p> <p><strong>file21</strong> contains the profiles of pressure, temperature, relative humidity, BrO, bromine atom (Br), methane (CH4), chlorine monoxide (ClO) radical, chlorine atom (Cl), carbon monoxide (CO), Hg0, peroxy radical (HO2), IO, iodine atom (I), NO2, hydroxyl radical (OH), and O3 used as constraints for the gas-phase mercury box model. All profiles except IO and I are adapted from the GEOS-Chem April 2022 daytime (SZA < 85) average. The IO profile was calculated by scaling the GEOS-Chem April 2022 daytime (SZA < 85) average below 12 km by the average observed IO VCDtrop during April 2022. The I atom profile was calculated by multiplying the scaled IO profile by the ratio of unscaled I / unscaled IO profiles from GEOS-Chem.</p> <p> </p> <p><strong>file22</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file23</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file24</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file25</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file26</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file27</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file28</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file29</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file30</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file31</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file32</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file33</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file34</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file35</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file36</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file37</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file38</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file39</strong> contains the time-resolved gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p> </p> <p><strong>file40</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file41</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file42</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file43</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file44</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file45</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file46</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file47</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file48</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgOH</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file49</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file50</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file51</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at half the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file52</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file53</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file54</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at the same rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file55</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>8 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file56</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>9.5 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p> <p><strong>file57</strong> contains a profile of the gas-phase mercury box model output assuming that <strong>HgI forms at twice the rate as HgBr</strong> and that the Hg-I bond strength is <strong>11 kcal / mol</strong>, using <strong>HgBr</strong> as reference for the B-value in the HgI equilibrium coefficient.</p>
Data availability for "Photolytic Radical Persistence due to Anoxia in 1 Viscous Aerosol Particles"
<p>Data availability for the paper titled "Photolytic Radical Persistence due to Anoxia in 1 Viscous Aerosol Particles" by Peter A. Alpert et al. This repository contains all data tables and files necessary to reproduce plots. Also included are open source ".hdf5” files that contain all data for X-ray microscopy images and ".dat" files having the raw data for mie resonance scattering to derive size change and mass loss. Please see the "Readme.pdf" file for more information.</p>
Magnetic interactions between radical pairs in chiral graphene nanoribbons
<p>OPEN DATA related to the research publication:</p> <p>T. Wang, S. Sanz, J. Castro-Esteban, J. Lawrence, A. Berdonces-Layunta, M. S. G. Mohammed, M. Vilas-Varela, M. Corso, D. Peña, T. Frederiksen, and D. G. de Oteyza<br> <em>Magnetic interactions between radical pairs in chiral graphene nanoribbons</em><br> Nano Lett. <strong>22</strong>, 164-171 (2022) [arXiv:2108.13473]</p> <p>Abstract: Open-shell graphene nanoribbons have become promising candidates for future applications, including quantum technologies. Here, we characterize magnetic states hosted by chiral graphene nanoribbons (chGNRs). The substitution of a hydrogen atom at the chGNR edge by a ketone effectively adds one p<sub>z</sub> electron to the π-electron network, producing an unpaired π-radical. A similar scenario occurs for regular ketone-functionalized chGNRs in which one ketone is missing. Two such radical states can interact via exchange coupling, and we study those interactions as a function of their relative position, which includes a remarkable dependence on the chirality, as well as on the nature of the surrounding ribbon, that is, with or without ketone functionalization. Besides, we determine the parameters whereby this type of system with oxygen heteroatoms can be adequately described within the widely used mean-field Hubbard model. Altogether, we provide insight to both theoretically model and devise GNR-based nanostructures with tunable magnetic properties.</p>
Electron-spin decoherence in trityl radicals in the absence and presence of microwave irradiation
<p>Experimental data sets on bare-spin and dressed-spin decoherence of some trityl radicals, DFT-predicted hyperfine couplings and atom coordinates, simulation scripts, and simulated data. </p>
Direct synthesis of a stable radical doped electrically conductive coordination polymer
<ul> <li><strong>Data type</strong>: Experimental spectroscopic measurements.</li> <li>Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>,<strong>txt</strong></li> <li>Information on <strong>origin of the data</strong>:</li> </ul> <ul> <li>EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA.</strong></li> <li>EPR spectra are exported as <strong>txt</strong> files in ASCII format.</li> </ul> <ul> <li>X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.</li> <li><strong>If the dataset includes multiple files that relate to each other:</strong> <ul> <li>Files in <strong>PARACAT_WP4_20220202_ULEI_01_ONDICathedral_RT </strong>folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and txt formats.</li> </ul> </li> <li><strong>Information on</strong>: <ul> <li>specialized abbreviations: <strong>ONDICatechol– </strong>ONDI with Catechol, <strong>ONDIDMF– </strong>ONDI with DMF, <strong>ONDI_piperidine– </strong>ONDI with piperidine,<strong> ONDICdCl– </strong>ONDI with CdCl, <strong>ONDIDMSO– </strong>ONDI with DMSO.</li> <li>_RT– measured at 300 K</li> <li>definitions of variables: <strong>Magnetic field, Temperature.</strong></li> <li>units of measurement: <strong>Gauss (G), K, degree (°), milliTesla (mT)</strong>.</li> </ul> </li> </ul>
Reproducibility in science: calculated kinetic isotope effects for cyclopropyl carbonyl radical.
<p>Calculated kinetic isotope effects, without tunnelling corrections, for the ring opening of cyclopropylcarbinyl radical using a variety of different Hamiltonians and basis sets.</p>
Strong uptake of gas-phase organic peroxy radical (ROO•) by solid surfaces driven by redox reactions
<p>This repository contains publicly available data supporting the article *Strong uptake of gas-phase organic peroxy radical (ROO•) by solid surfaces driven by redox reactions*, Durif et al. (2024)</p>
Substituent-dependent absorption and fluorescence properties of perylene bisimide radical anions and dianions
<p>Original spectroscopic data to report: </p> <p>R. Renner <em>et. al. Mater. Horiz</em>., <strong>2022</strong>, <em>9</em>, 350–359; DOI: 10.1039/d1mh01019k</p> <p><strong>Abstract</strong>: Perylene-3,4:9,10-bis(dicarboximides) (PBIs) rank among the most important functional dyes and organic semiconductors, but only recently have their radical anions and dianions attracted interest for a variety of applications. Here, we systematically elucidate the functional properties (redox, absorption, and emission) of five PBI anions and dianions bearing different bay-substituents attached to the chromophore core. Cyclic voltammetry measurements reveal the influence of the substituents ranging from electron-withdrawing cyano to electron-donating phenoxy groups on the oxidation and reduction potentials that relate to the HOMO and LUMO levels ranging from −7.07 eV to −6.05 eV and −5.01 eV to −4.05 eV, respectively. Spectroelectrochemical studies reveal a significant number of intense absorption bands in the NIR-spectral range (750–1400 nm) for the radical anions, whereas the dianionic species are characterized by similar spectra to those for the neutral dyes, however being bathochromically shifted and with increased molar extinction coefficients of approximately 100 000 M<sup>−1</sup> cm<sup>−1</sup>. The increase of the transition dipole moment is up to 56% and accompanied by an almost cyanine-like red-shifted (by 300 nm) absorption spectrum for the most electron-poor tetracyanotetrachloro PBI. Whilst the outstanding fluorescence properties of the neutral PBIs are lost for the radical anions, an appreciable near-infrared (NIR) fluorescence with a quantum yield of up to 18% is revealed for the dianions by utilizing a custom-built flow-cell spectroelectrochemistry setup. Time-dependent density functional theory calculations help to assign the absorption bands to the respective electronic transitions.</p>
Radical Right On Twitter (ROT)
<p>We collected the Radical Right On Twitter dataset (ROT7) to advance research into radical right activity online. The resource addresses a lack of data in this field, particularly data that relates to the activity of radical right actors. The dataset was funded without commercial support.</p> <p>ROT follows six months of Twitter activity (8th July 2020 to 9th January 2021) from 35 radical right actors. We follow the advice given by Williams, Burnap, and Sloan (2017) for publishing Twitter data on sensitive topics. ROT includes:</p> <p>It contains:</p> <ol> <li> Actors' content: all content produced by the actors, including posts (n = 22,131), replies (n = 19,947), quotes (n = 11,314), and retweets (n = 37,283).</li> <li>Actors' profiles: Twitter profile information for all 35 actors.</li> <li>Actors' followers: a list of each actor's followers, collected each day (combined n = 6,592,056).</li> <li>Actors' friends: a list of each actor's friends, collected each day (combined n = 262,856).</li> <li>Direct engagement: all tweets which engage with actors, including replies, quotes and retweets (n = 31,443,828).</li> <li>Engagers’ followers: List of followers of every user who replied, quoted or retweeted actors' content. We only collected users' list of followers once, even if they engaged with the actors multiple times during the period studied.</li> <li>Other engagement: all other tweets collected through Twitter API that mentions an actor (n = 10,939,868). </li> </ol>
Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries
<p>Trajectories, which are discussed in our work "Tailored Charge Transfer Kinetics in Organic Radical Batteries - A Joint Synthetic-Theoretical Approach"</p> <p>The trajectories were obtained by linearly interpolating in internal coordinates (LIICs) of the relaxed ground state species of molecules A to F, where the charge is either localized on the thiophene backbone (B) or the TEMPO moiety (T1 and T2). Thereby, the program suite pysisyphus (Steinmetzer <em>et. al.</em> 2021) was used to obtain the LIICs. Endpoints represent the fully optimized redox species. The trajectories were used to calculate the intramolecular charge transfer reactions.</p> <p>Trajectories of the following charge transfer reactions are uploaded:</p> <p>1. A<sub>B</sub>→A<sub>T1</sub> (ABtAT1.trj)</p> <p>2. A<sub>B</sub>→A<sub>T2 </sub>(ABtAT2.trj)</p> <p>3. B<sub>B</sub>→B<sub>T1 </sub>(BBtBT1.trj)</p> <p>4. B<sub>B</sub>→B<sub>T2 </sub>(BBtBT2.trj)</p> <p>5. C<sub>B</sub>→C<sub>T1 </sub>(CBtCT1.trj)</p> <p>6. C<sub>B</sub>→C<sub>T2 </sub>(CBtCT2.trj)</p> <p>7. D<sub>B</sub>→D<sub>T1 </sub>(DBtDT1.trj)</p> <p>8. D<sub>B</sub>→D<sub>T2 </sub>(DBtDT2.trj)</p> <p>9. E<sub>B</sub>→E<sub>T </sub>(EBtET.trj)</p> <p>10. F<sub>B</sub>→F<sub>T </sub>(FBtFT.trj)</p>
Partial cutting of a boreal nutrient-rich peatland forest causes radically less on-site CO2 emissions than clear-cutting
<p>This package contains the data used in the research article: "Partial cutting of a boreal nutrient-rich peatland forest causes radically less on-site CO2 emissions than clear-cutting" published in Agricultural and Forest Meteorology.</p> <p>LAI_data.xlsx - Contains Leaf Area Index data and their standard deviations for all the measured areas</p> <p>WTL_data.csv - Contains the mean water table level data for pre-harvest, partial harvest and clearcut areas.</p> <p>Lettosuo_2010-2015_Section_A_fluxes.csv - Contains the pre-harvest (2010-2015) carbon flux data for Section A.</p> <p>Lettosuo_2010-2015_Section_BCD_fluxes.csv - Contains the pre-harvest carbon flux data for Section BCD.</p> <p>Lettosuo_2016-2021_Section_AB_(partialcut).csv - Contains the carbon flux data for the partial cut area (2016-2021, Section AB).</p> <p>Lettosuo_2016-2021_Section_D_(Clearcut).csv - Contains the carbon flux data for the clear-cut area (2016-2021, Section D)</p> <p>The carbon flux data files contain the following columns:</p> <p>Gapfilled PAR - Gapfilled photsynthetically active radiation</p> <p>Gapfilled air temperature - Gapfilled air temperature</p> <p>Measured NEE - Filtered NEE data</p> <p>Modelled TER - Modelled total ecosystem respiration</p> <p>Modelled GPP - Modelled gross primary production</p> <p>Modelled NEE - Modelled NEE calculated from the modelled TER and GPP</p> <p>Gapfilled NEE - A combination of measured and modelled NEE. Gaps in the measured data are filled with modelled NEE</p> <p>Modelling uncertainty - Uncertainty of the modelled NEE</p> <p>Measurement uncertainty - An estimation of the uncertainty of the measured NEE</p>
Data supplement to: "Refractory depression - Mechanisms & Efficacy of Radically Open Dialectical Behaviour Therapy (RefraMED): findings of randomised trial on benefits and harms"
<p>Data and code to support primary analyses reported in "Refractory depression – mechanisms and efficacy of radically open dialectical behaviour therapy (RefraMED): findings of a randomised trial on benefits and harms". British Journal of Psychiatry. doi: 10.1192/bjp.2019.53</p>
Primary data for N-heterocyclic carbene switchable radical or benzyne meditated arylation of thiols using DMF/KOtBu
<p>NMR data files for the manuscript:</p> <p><br>N-heterocyclic carbene switchable radical or benzyne mediated arylation of thiols using DMF/KOtBu</p> <p> </p> <p>Consists of FID files for all diaryl sulfides presented in the manuscript. These may be opened using NMR processing software such as Topspin, Spinworks or MestReNova.</p> <p> </p>
Absolute reactive cross sections for the reactions of methanimine radical cation (H2CNH+) and its isomer aminomethylene (HCNH2+) with C2H2
<p>This dataset contains the data in text format (.txt files) of the experimental absolute cross sections (with error) for the various products of the reactions of H<sub>2</sub>CNH<sup>+</sup> and HCNH<sub>2</sub><sup>+</sup> with C<sub>2</sub>H<sub>2</sub>. Absolute cross sections are reported as a function of the collision (<em>E<sub>CM</sub></em>) at fixed photon energies (<em>E<sub>phot</sub></em>) and as a function of the photon energy at fixed collision energies. </p> <p>The data are published (as Fig. 2-5) in the following original research paper:</p> <p>Title: <em>Experimental and computational studies on the reactivity of methanimine radical cation (H<sub>2</sub>CNH<sup>+.</sup>) and its isomer aminomethylene (HCNH2<sup>+.</sup>) with C<sub>2</sub>H<sub>2</sub></em></p> <p>Journal: <strong>Frontiers in Astronomy and Space Science - Astrochemistry</strong></p> <p>Research Topic: <a href="http://www.frontiersin.org/Journal/SpecialTopicDetail.aspx?s=79&name=Astrochemistry&st=14997&sname=Exploring_the_Chemical_Universe">Exploring the Chemical Universe</a></p> <p>Editors: Piero Ugliengo, Luca Bizzocchi, Ankan Das</p>
Data and Code Supplement to: "Processes of change in a randomized clinical trial of Radically Open Dialectical Behavior Therapy (RO DBT) for adults with treatment refractory depression"
<p>Dataset to support secondary analyses reported in "Processes of change in a randomized clinical trial of Radically Open Dialectical Behavior Therapy (RO DBT) for adults with treatment refractory depression" in the Journal of Consulting and Clinical Psychology</p>
The affiliation network of the Radical Open Access Collective visualised
<p>This figure depicts the affiliation network of the Radical Open Access Collective (https://radicaloa.postdigitalcultures.org/), which is an international community of scholar-led publishing initiatives. It was formed in 2015 and the data collection via web-based research took place in the period from April 2021 until April 2022. The visualisation process was developed interatively throughout a qualitatively driven mixed methods research on scholar-led publishing initiatives. As part of 23 qualitative expert interviews, network elicitation was embedded as a method of mixed methods social network analysis. Several iterations of the network map were created with the software MindManager 2020. An edited version of the network graph was published in the Journal of Scholarly Publishing (Schimmel, 2023).</p>
18Fluorine-Fluciclovine PET/CT for Staging Muscle Invasive Bladder Cancer Preceding Radical Cystectomy
ClinicalTrials.gov study NCT04018053. IPD Sharing: YES. Countries: 1. Publications: 1.
Raw data for the article "Azide Radical Initiated Ring Opening of Cyclopropenes Leading to Alkenyl Nitriles and Polycyclic Aromatic Compounds"
<p>Raw NMR, MS and IR data for the article "Azide Radical Initiated Ring Opening of Cyclopropenes Leading to Alkenyl Nitriles and Polycyclic Aromatic Compounds" published in Angewandte Chemie: </p> <p>https://onlinelibrary.wiley.com/doi/10.1002/anie.202013516 </p> <p>The number of the folders correspond to compounds numbers in the article. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p> <p> </p>
Liver-targeted polymeric prodrugs delivered subcutaneously improve tafenoquine therapeutic window for malaria radical cure
<p>Approximately 3.3 billion people live with the threat of Plasmodium vivax malaria. Infection can result in liver-localized hypnozoites, which when reactivated cause relapsing malaria. This is the first demonstration of an enzyme-cleavable polymeric prodrug of tafenoquine (TQ) that addresses key requirements for a mass administration, eradication campaign: excellent subcutaneous bioavailability, complete parasite control after a single dose, improved therapeutic window compared to the parent oral drug, and low Cost of Goods Sold (COGS) at less than $1.50/dose. Liver-targeting and subcutaneous dosing resulted in improved liver:plasma exposure profiles, with increased efficacy and reduced Glucose 6-Phosphate Dehydrogenase (G6PD)-dependent hemotoxicity in validated preclinical models. A COGS and manufacturability analysis demonstrated global scalability, affordability, and the ability to redesign this fully synthetic polymeric prodrug specifically to increase global equity and access. Taken together, this polymer prodrug platform is a candidate for evaluation in human patients and shows potential for P. vivax eradication campaigns.</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.