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182 results for “Cations”
MicroED Characterization of a Robust Cationic σ-Alkane Complex Stabilized by the [B(3,5-(SF5)2C6H3)4]– Anion, via On-Grid Solid/Gas Single-Crystal to Single-Crystal Reactivity.
<p>3DED/MicroED datasets collected using a Thermo Fisher Scientific Glacios microscope equipped with a Ceta-D Camera associated with the publication "MicroED Characterization of a Robust Cationic σ-Alkane Complex Stabilized by the [B(3,5- (SF5)2C6H3)4]– Anion, via On-Grid Solid/Gas Single-Crystal to Single-Crystal Reactivity." published in <a href="https://doi.org/10.1039/D2DT00335J">Dalton Transactions</a>. </p> <p>Data collection details: </p> <p>200kV, microprobe, gun lens 4, spot size 11, 30 µm C2 aperture. Illuminated area was ~4 µm and a 40 µm SA aperture was used. Under these conditions flux is ~0.01 e-/Å^2/s. Camera length calibrated from Al powder was 958.5 mm. Data acquired using EPU-D with following settings: 2x binning, 0.5 °/s, 2s exposure, rolling shutter, noise reduction mode enabled. </p> <p>MRC format images can be processed with DIALS using the FormatMRC dxtbx format (distributed with DIALS from version 3.5 onwards), use goniometer.axes=1,0,0. Some processing notes for the σ-alkane Complex ([1-NBA][S-BArF4] in the paper) can be found <a href="https://github.com/huwjenkins/ed_scripts/wiki/Processing-%5BRh(NBA)(dcpe)%5D%5BB(ArSF5)4%5D-data-from-zenodo.org-record-5760938">here</a>.</p>
The supplement for article "A synthetic analogue of the mineral ivanyukite: sorption behavior to lead cations"
<p>Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for Pb-exchanged ivanyukite. Ueq is defined as 1/3 of the trace of the orthogonalised UIJ tensor, anisotropic Displacement Parameters (Å2×103) for Pb-exchanged ivanyukite. Bond Lengths for Pb-exchanged ivanyukite. CIF file with structure of the ivanyukite-Pb.</p>
Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
<p>The simulation and experimental data underlying the paper work titled "Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water".</p>
Dataset from Nature Catalysis paper: Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction
<p>Dataset of the article "Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction" accepted in Nature Catalysis.</p> <p>The optimized geometries (in VASP format) and full 100-ps AIMD trajectories (in xyz format) of Pt(111)/water interface with alkali metal cations (Li+, Na+, K+) and with or without surface *OH.</p>
Data of: Quantitative imaging of the 3-D distribution of cation adsorption sites in undisturbed soil
<p>Here you can find the data underlying our article 'Quantitative imaging of the 3-D distribution of cation<br> adsorption sites in undisturbed soil' in the journal SOIL. In case there are any questions please contact the corresponding author directly. </p>
Simulations of POPC lipid bilayer in water solution with various molar fractions of cationic surfactant dihexadecylammonium using ECC-POPC force field
<p>Classical molecular dynamics simulations of a POPC lipid bilayer in water solution with various molar fractions of cationic surfactant dihexadecylammonium using ECC-POPC force field parameters, SPC/E water model and ECC-ions.</p> <p>Simulation at pure water is in a separate Zenodo deposit<br> https://doi.org/10.5281/zenodo.1118266</p> <p>file names report molar fraction of cations (i.e. not bulk concentrations)</p> <p>simulations performed with Gromacs 5.1.4 (*.xtc files) and openMM 7 (*.dcd files)</p> <p>simulation length 200 ns</p> <p>temperature 313 K (otherwise noted)</p>
Phonon Properties and Lattice Dynamics of Two- and Tri-Layered Lead Iodide Perovskites Comprising Butylammonium and Methylammonium Cations—Temperature-Dependent Raman Studies
Open the record for dataset details and reuse information.
Raw data for the article "Accessing elusive σ-type cyclopropenium cation equivalents through redox gold catalysis"
<p>Raw NMR, IR, X-ray and MS data and cartesian coordinates for computation for the article "Accessing elusive σ-type cyclopropenium cation equivalents through redox gold catalysis" published in Nature Chemistry, DOI: </p> <p>https://doi.org/10.1038/s41557-024-01535-8 </p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information can be found on the top of the raw data folder.</p>
Raw data for the article "Photocatalytic Decarboxylative Functionalization of Cyclopropenes via Cyclopropenium Cation Intermediates"
<p>Raw NMR, IR and MS data for the article "Photocatalytic Decarboxylative Functionalization of Cyclopropenes via Cyclopropenium Cation Intermediates" published in Angewandte Chemie, DOI: </p> <p><a href="https://doi.org/10.1002/anie.202404265">https://doi.org/10.1002/anie.202404265</a></p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information can be found on the top of the raw data folder.</p> <h2> </h2>
Geochemical Characteristic and Subsurface Temperature Calculation by Analyzing Cation & Anion at Guci Geothermal Prospect Area, Bumijawa, Tegal District, Central Java
<p>This material has presented on 2nd International Conference on Advanced Research in Engineering and Technology in October 25, 2023.</p>
Data Repository for Combined Experimental and Computational Study of the Reactivity of the Methanimine Radical Cation (H2CNH·+) and Its Isomer Aminomethylene (HCNH2·+) with Propene (CH3CHCH2)
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CHARMM36 simulations of POPC mixed with cationic surfactant
<p>CHARMM36 simulations of POPC mixed with cationic surfactants. The simulations are ran for NMRlipids IV project at 313 K using Gromacs 5.</p> <p>run10* for 10 mol% of surfactant</p> <p>run20* for 20 mol% of surfactant</p> <p>run30* for 30 mol% of surfactant</p> <p>run50* for 50 mol% of surfactant</p> <p>itp files called in top files from the folder ../47molF/CHARMMfiles/ are here in the root</p> <p> </p>
Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation
<p>We provide the codes and data required to generate each of the figures in our paper "Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation". As well, the input files and key output files of the calculations are included.</p>
Influence of Alkali Metal Cations in the Formation of the Heterobimetallic Actinide tert-Butoxides [AnM3(OtBu)7] and [AnM2(OtBu)6] (AnIV = Th, U; MI = Li, Na, K, Rb, Cs)
<p>These are the raw data for the modulated structure pertaining to compound <strong>URb</strong>. The following is the abstract of the corresponding paper.</p> <p>Heterobimetallic <em>tert</em>-butoxides of alkali metal cations and tetravalent actinide centers exhibit two distinctive structural motifs, [AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] and [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] (An<sup>IV</sup> = Th, U and M<sup>I</sup> = Li, Na, K, Rb, Cs), evidently govern by the size of the alkali metal ions. Both [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] <strong>AnM3 </strong>(An<sup>IV</sup> = U, M<sup>I</sup> = Li; An<sup>IV</sup> = Th, M<sup>I</sup> = Li, Na) and<strong> </strong>[AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] <strong>AnM2</strong> (An<sup>IV</sup> = U, M<sup>I</sup> = Na – Cs; An<sup>IV</sup> = Th, M<sup>I</sup> = K - Cs) compounds are obtained in nearly quantitative yields by reacting the actinide and alkali metal silyl amides with excess of <em>tert</em>-butyl alcohol. The <strong>AnM3</strong> complexes form a cubane-type coordination motif, whereas the <strong>AnM2</strong> complexes display a geometry resembling two face-shared bipyramids. The sodium derivatives of thorium and uranium (<strong>ThNa3</strong> and <strong>UNa2</strong>) allow to determine the structural transition threshold as function of the ratio of the ionic radii, r<sub>i</sub>(An<sup>IV</sup>)/r<sub>i</sub>(M<sup>I</sup>). The <strong>AnM3</strong> complexes are formed for ratios above 0.92 and the <strong>AnM2</strong> type is formed for ratios below 0.87. All compounds are unambiguously characterized in both solution and the solid-state via NMR and IR spectroscopic studies and single crystal X-ray diffraction analyses, respectively.</p>
Influence of Alkali Metal Cations in the Formation of the Heterobimetallic Actinide tert-Butoxides [AnM3(OtBu)7] and [AnM2(OtBu)6] (AnIV = Th, U; MI = Li, Na, K, Rb, Cs)
<p>These are the raw data the compound <strong>ThCs2</strong>, refined as a merohedral twin. The following is the abstract of the corresponding paper.</p> <p>Heterobimetallic <em>tert</em>-butoxides of alkali metal cations and tetravalent actinide centers exhibit two distinctive structural motifs, [AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] and [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] (An<sup>IV</sup> = Th, U and M<sup>I</sup> = Li, Na, K, Rb, Cs), evidently govern by the size of the alkali metal ions. Both [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] <strong>AnM3 </strong>(An<sup>IV</sup> = U, M<sup>I</sup> = Li; An<sup>IV</sup> = Th, M<sup>I</sup> = Li, Na) and<strong> </strong>[AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] <strong>AnM2</strong> (An<sup>IV</sup> = U, M<sup>I</sup> = Na – Cs; An<sup>IV</sup> = Th, M<sup>I</sup> = K - Cs) compounds are obtained in nearly quantitative yields by reacting the actinide and alkali metal silyl amides with excess of <em>tert</em>-butyl alcohol. The <strong>AnM3</strong> complexes form a cubane-type coordination motif, whereas the <strong>AnM2</strong> complexes display a geometry resembling two face-shared bipyramids. The sodium derivatives of thorium and uranium (<strong>ThNa3</strong> and <strong>UNa2</strong>) allow to determine the structural transition threshold as function of the ratio of the ionic radii, r<sub>i</sub>(An<sup>IV</sup>)/r<sub>i</sub>(M<sup>I</sup>). The <strong>AnM3</strong> complexes are formed for ratios above 0.92 and the <strong>AnM2</strong> type is formed for ratios below 0.87. All compounds are unambiguously characterized in both solution and the solid-state via NMR and IR spectroscopic studies and single crystal X-ray diffraction analyses, respectively.</p>
Cations make a difference: Soil nutrient patches and fine-scale root abundance of individual species in a mountain grassland
<p><span>1. Root densities in the field vary at the centimetre scale, but we have no information </span><span>on </span><span>whether this variation is linked to variation in nutrient concentrations and availability. Roots of many species are able to proliferate in nutrient-rich patches in controlled conditions in culture, but because data on nutrient concentrations and, in particular, on their temporal stability in the field are scarce, we do not know to what extent root distribution in the soil bears traces of such a response.</span></p> <p><span>2. Here</span><span>,</span><span> we linked </span><span>centimetre</span><span>-scale measurements of soil nutrient concentrations over a period of 6 weeks with estimation of root biomass and its species composition at the same points to determine whether there is any association between the two. In addition to phosphorus, nitrate and ammonium, we determined</span><span> the</span><span> concentrations of metal cations (magnesium, calcium and potassium). We used qPCR to determine</span><span> the</span><span> quantities of individual species in the root biomass samples.</span></p> <p><span>3. We found that calcium and magnesium (and to a lesser degree phosphorus and potassium) showed fine-scale patchiness that was stable over the duration of the study (6 weeks) and </span><span>was</span><span> consistent over all these elements. Nutrient patches were associated with high root biomass and </span><span>the </span><span>occurrence of roots of several species. Such patches are formed primarily by elements with known low mobility in soil (cations, phosphorus). In contrast, nitrogen ions showed overwhelmingly high temporal variation with no relationship between root density and nitrogen concentration.</span></p> <p><span>4. Soil nutrient concentrations thus constitute a multidimensional signal. Some elements strongly </span><span>vary</span><span> in time, while some are much more stable and thus form stable patches that permit root response over periods of weeks or months. Among them, calcium and magnesium play an important role in forming soil heterogeneity at a scale comparable to the scale at which fine root densities also vary. As these cations affect a number of plant functions, their association with higher root densities confirms their role in growth dynamics of terrestrial ecosystems.</span></p>
Data for "Femtosecond Symmetry Breaking and Coherent Relaxation of Methane Cations via X-ray Spectroscopy"
<p>This repository contains all the data and scripts needed to obtain the figures reported in the manuscript.</p> <p>The experimental data are processed using Matlab R2022a. </p>
In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of Cationic Group 7 Pincer Complexes
<p>3DED/microED datasets of [Mn(<sup>i</sup>Pr-PONOP)(CO)<sub>3</sub>][BAr<sup>F</sup><sub>4</sub>] collected using a Thermo Fisher Scientific Glacios microscope equipped with a Ceta-D Camera associated with the publication "In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of Cationic Group 7 Pincer Complexes" published in Chem. Commun.</p> <p>Data collection details:</p> <p>200kV, nanoprobe, gun lens 8, spot size 11, 30 µm C2 aperture. Illuminated area was ~1 µm. Under these conditions flux is 0.06 – 0.07 e-/Å^2/s. Camera length calibrated from Al powder was 958.5 mm. Data acquired using EPU-D with following settings: 2x binning, 2°/s, 0.5s exposure, rolling shutter, noise reduction mode enabled. </p> <p>MRC format images can be processed with DIALS using the FormatMRC dxtbx format (distributed with DIALS from version 3.5 onwards), use goniometer.axes=1,0,0. </p> <p> </p>
Major Cations Targeted Fluid Therapy In Renal Transplantation.
ClinicalTrials.gov study NCT03846869. IPD Sharing: Not stated. Countries: 1. Publications: 14.
The Inhibitory Effect of Metformin on Gluconeogenesis in Relation to Polymorphisms in Organic Cation Transporter 1
ClinicalTrials.gov study NCT01400191. IPD Sharing: Not stated. Countries: 1. Publications: 1.
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