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25 results for “Charge transfer”
Dataset of "The Impact of Spacer Size on Charge Transfer Excitons in Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites"
<p>This dataset underpins the following article published in the Journal of Physical Chemistry Letters:</p> <p>"The Impact of Spacer Size on Charge Transfer Excitons in Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites"</p> <p>DOI: 10.1021/acs.jpclett.3c01125</p> <p> </p> <p>The dataset contains steady state absorption (UV/Vis), transient absorption (TA) and electroabsorption (EA) data acquired from experiments on 2D perovskites incorporating different organic spacers. The dataset also includes data acquired from temperature dependent measurements.</p> <p>The transient absorption data has been treated using a home-written matlab script in order to correct for the chirp.</p> <p> </p>
Light-driven reversible charge transfers from ITO Nanocrystals
<p>Absorption spectra including ferrocene and ITO mix, both in ground state and photodoped.</p> <p>Includes reference absorption spectra of compounds/nanoparticles alone, and absorption spectra from solvents used.</p>
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>
Data for "Orthogonal phase transfer of oppositely charged FeII4L6 cages"
<p>The data deposited herein supports the manuscript entitled "Orthogonal phase transfer of oppositely charged FeII4L6 cages". Data includes raw UV-Vis, and raw and processed NMR. Data is saved under experiment codes which are explained in the "Data Summary" file.</p>
Dataset of the publication : "Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity"
<p>Dataset of the publication : "Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity"</p>
Examining the charge transfer in an unusual negative rocket-triggered lightning flash with branched upward positive leaders
<p>The data of the Case Tr_201807, figures, Optical images </p>
Nanotubes from the Misfit Layered Compound (SmS)1.19TaS2: Atomic Structure, Charge Transfer, and Electrical Properties_experimental dataset
<p>This dataset contains the raw experimental data for the Sreedhara et al., Nanotubes from the Misfit Layered Compound (SmS)1.19TaS2: Atomic Structure, Charge Transfer, and Electrical Properties, <em>Chem. Mater.</em> 2022, 34, 4, 1838–1853</p>
Experimental datasets on "Real-time Observation of sub-100-fs Charge and Energy Transfer Processes in DNA Dinucleotides"
<p>Experimental datasets referring to the manuscript entitled "Real-time Observation of sub-100-fs Charge and Energy Transfer Processes in DNA Dinucleotides"</p>
Raw Data and Codes for the Article "Strain-Affected Ferroelastic Domain Walls in RbMnFe Charge-Transfer Materials undergoing collective Jahn-Teller Distortion"
<p>Dataset for the article "Strain-Affected Ferroelastic Domain Walls in RbMnFe Charge-Transfer Materials undergoing collective Jahn-Teller Distortion", containing:</p> <ul> <li>The data and the codes used to generate the figures</li> </ul>
SourceData for "Correlating the charge transfer gap to the maximum transition temperature in Bi2Sr2Can-1CunO2n+4+x"
<p>SourceData for "Correlating the charge transfer gap to the maximum transition temperature in Bi2Sr2Can-1CunO2n+4+x"</p>
Open data for publication: Advanced catalyst for CO2 photo-reduction: From controllable product selectivity by architecture engineering to improving charge transfer using stabilized Au clusters
<p>Original data for publication: Advanced catalyst for CO2 photo-reduction: From controllable product selectivity by architecture engineering to improving charge transfer using stabilized Au clusters, published in Small, 2023.</p> <p>The dataset is organized according to the Figures in the manuscript.</p>
Zinc(II) Complexes with Triplet Charge-Transfer Excited States Enabling Energy-Transfer Catalysis, Photoinduced Electron Transfer, and Upconversion
<p>Raw data to the graphs of the publication</p>
Single-electron-charge transfer into putative Majorana and trivial modes in individual vortices
<p>Supporting data for Jian-Feng Ge, et al. “Single-electron-charge transfer into putative Majorana and trivial modes in individual vortices”.</p> <p>The following data files are used for the following figures.</p> <p> Fig. 1 a Illustration figure, no data used<br> b NbSe2_04_220202_0184.txt<br> c FeTeSe_08_210604_0614.txt</p> <p> Fig. 2 a NbSe2_04_220202_0133_raw.txt<br> b NbSe2_04_220202_dIdV_0033_0037_raw.txt<br> c NbSe2_04_220202_0133_raw.txt<br> d NbSe2_04_220202_0133_deconv.txt<br> e NbSe2_04_220202_dIdV_0033_0037_deconv.txt<br> f NbSe2_04_220202_0133_deconv.txt</p> <p> Fig. 3 a FeTeSe_08_210604_0188_raw.txt<br> b FeTeSe_08_210604_dIdV_0121_0122_raw.txt<br> c FeTeSe_08_210604_0188_raw.txt<br> d FeTeSe_08_210604_0188_deconv.txt<br> e FeTeSe_08_210604_dIdV_0121_0122_deconv.txt<br> f FeTeSe_08_210604_0188_deconv.txt</p> <p> Fig. 4 a 220210_NbSe2_04_2.3K_spectrum_06_08.txt<br> b qeff_NbSe2.txt<br> c 210622_FeTeSe08_2.3K_spectrum_06_04.txt<br> d qeff_FeTeSe.txt</p> <p>Supplementary Fig. 1 a PbtipPb111.txt<br> b PbtipAu111.txt<br> c Pbtipfits.txt</p> <p>Supplementary Fig. 2 a Illustration figure, no data used<br> b linecut_raw.txt<br> c linecut_deconv.txt<br> d peak_pos.txt<br> e peak_amp.txt</p> <p>Supplementary Fig. 3 a NbSe2_04_220202_0098_raw.txt<br> b NbSe2_04_220202_0098_c_33_31_a_63_0_raw.txt<br> c NbSe2_04_220202_0098_raw.txt<br> d 220210_NbSe2_04_2.3K_spectrum_04_03.txt<br> e NbSe2_04_220202_0098_deconv.txt<br> f NbSe2_04_220202_0098_c_33_31_a_63_0_deconv.txt<br> g NbSe2_04_220202_0098_deconv.txt<br> h 220210_NbSe2_04_2.3K_spectrum_04_03_qeff.txt<br> i NbSe2_04_220202_0172_raw.txt<br> j NbSe2_04_220202_0098_c_33_35_a_0_63_raw.txt<br> k NbSe2_04_220202_0172_raw.txt <br> l 220210_NbSe2_04_2.3K_spectrum_10_11.txt<br> m NbSe2_04_220202_0172_deconv.txt<br> n NbSe2_04_220202_0098_c_33_35_a_0_63_deconv.txt<br> o NbSe2_04_220202_0172_deconv.txt<br> p 220210_NbSe2_04_2.3K_spectrum_10_11_qeff.txt</p> <p>Supplementary Fig. 4 a FeTeSe_08_210604_0355_raw.txt<br> b FeTeSe_08_210604_0355_c_26_30_a_63_0_raw.txt<br> c FeTeSe_08_210604_0355_raw.txt<br> d 210622_FeTeSe08_2.3K_spectrum_15_14.txt<br> e FeTeSe_08_210604_0355_deconv.txt<br> f FeTeSe_08_210604_0355_c_26_30_a_63_0_deconv.txt<br> g FeTeSe_08_210604_0355_deconv.txt<br> h 210622_FeTeSe08_2.3K_spectrum_15_14_qeff.txt<br> i FeTeSe_08_210604_0463_raw.txt<br> j FeTeSe_08_210604_0463_c_26_27_a_0_0_raw.txt<br> k FeTeSe_08_210604_0463_raw.txt <br> l 210622_FeTeSe08_2.3K_spectrum_27_24.txt<br> m FeTeSe_08_210604_0463_deconv.txt<br> n FeTeSe_08_210604_0463_c_26_27_a_0_0_deconv.txt<br> o FeTeSe_08_210604_0463_deconv.txt<br> p 210622_FeTeSe08_2.3K_spectrum_27_24_qeff.txt</p> <p>Supplementary Fig. 5 a 220210_NbSe2_04_2.3K_spectrum_06_08_qeff.txt<br> b 210622_FeTeSe08_2.3K_spectrum_06_04_qeff.txt</p> <p>Supplementary Fig. 6 a FeSeTe_07_180716_0309_topo.txt<br> b FeSeTe_07_180716_0309_ring.txt<br> c FeTeSe_08_210604_0355_raw.txt<br> d 180809_FeSeTe7_ring_2.5MOhm_3K_map_04.txt<br> e 180907_FeSeTe7_Pbtip_10MOhm_3K_spectra_24.txt<br> f 180907_FeSeTe7_Pbtip_10MOhm_3K_spectra_24_qeff.txt<br> <br> Supplementary Fig. 7 qeff_vs_qpcontrib.py</p> <p>Supplementary Fig. 8 a FeTeSe_10_211111_didv_FB.txt<br> b FeTeSe_10_211111_didv_FB_ratio_sim.txt</p> <p>Supplementary Fig. 9 220810_NbSe2_06_2.3K_spectrum_01_19.txt</p> <p>Supplementary Fig. 10 a NbSe2_05_220503_dIdV_0017.txt<br> b 220510_NbSe2_05_2.3K_spectrum_01.txt</p>
Light-driven reversible charge transfers from ITO Nanocrystals
<p>Complete dataset, comprising:</p> <p>- absorption spectra data, for all redox compounds tested and reference solutions and solvents.</p> <p>- TEM images of nanoparticles used</p> <p>- diffraction pattern of nanoparticles used</p>
Source Data for the publication "Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state"
<p>Molecular Structures for solvated NADH. </p> <p>The folder "QMMM_OPTIMIZED_STRUCTS" contains the pdb files of the six representatives for the three conformational clusters obtained after REMD used in the Supplementary Information.</p> <p>The folder "SOLVENT_ENSEMBLE_AROUND_FIXED_SOLUTE" conatins AMBER RESTART files for 200 solvent configurations around two cluster reps displayed in Figure 2 of main manuscript. </p> <p>The folder "PARAMETERS_FOR_MLMCTDH" contains the input file, operator file and parameters for ML-MCTDH dynamics for the structures shown in Main Manuscript and Supplementary. </p>
Dataset for Assessing Charge Transfer Characteristics of Triphenylamine Derivatives
<p>This repository comprises various essential components, including Cartesian coordinates, input files, properties files generated by Orca, and a Python script enabling the complete recreation of the results.</p> <p>The repository contains four main types of files:</p> <ol> <li><strong>Orca Inputs:</strong> These are utilized to compute properties of hole transporting materials associated to the power efficiency conversion of perovskite solar cells, such as reorganization energies, chemical reactivity parameters and transfer integrals.</li> <li><strong>DFTB+ Inputs:</strong> These files facilitate the optimization of molecular structures using the tight-binding method DFTB3-3ob-MBD.</li> <li><strong>Optimized Conformers: </strong> Each file contains a set of conformers (xyz format) obtained through the global optimization procedure conducted with CREST.</li> <li><strong>Python Script: </strong>This script calculates transfer integrals using the DIPRO method.</li> </ol> <p>Additionally, the repository includes r2scan-3c Orca gradient files (which encompass energy, gradient, and Cartesian coordinates in Bohr units), DFTB3-3ob-MBD optimized geometries, TD-DFT-M06/6-31G(d,p) Orca outputs, and properties files generated by Orca during the reorganization energy calculation step.</p> <p><strong>Requirements</strong></p> <p>To effectively utilize the contents of this repository, ensure you have the following:</p> <ul> <li>The latest release of Orca, which can be downloaded for free from the official site: https://orcaforum.kofo.mpg.de/</li> <li>Python, along with the cclib library, available at https://cclib.github.io. Ensure you have Python (version 3.7 or higher) and NumPy (version 1.15 or higher) installed.</li> <li>The latest releases of CREST and xtb, both accessible from the Grimme Lab GitHub page: https://github.com/grimme-lab</li> <li>The most recent version of DFTB+, which can be obtained from DFTB+ Official Site: https://dftbplus.org</li> </ul> <p>These requirements are necessary for replicating and utilizing the results and functionalities provided by the repository effectively.</p> <p><strong>Python script</strong></p> <p>The python code files extract the data from Orca file output and perform the matrix and vector products to calculate and display the transfer integral.</p> <p>The python script require three arguments: the momomer A and B and dimer orca output files:</p> <p> <em> python Jeff-hole.py A.out B.out dimer.out</em></p> <p><strong>Acknowledgments </strong></p> <p>Raul Flores acknowledges CONAHCYT for the postdoctoral fellowship (CVU: 365229). The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Miztli at DGTIC UNAM.</p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p>
Data Related to "Charge-Transfer Contacts for the Measurement of Correlated States in Monolayer WSe2"
<p>Data related to "Charge-Transfer Contacts for the Measurement of Correlated States in Monolayer WSe2"</p>
Dataset for "Charge transfer dynamics in Ar+ + CO"
<p>Dataset for "Charge transfer dynamics in Ar+ + CO"</p>
Chiral-Induced Spin Selectivity in Photo-Induced Electron Transfer: investigating charge and spin dynamics in a master equation framework. Open data set
<p>Data supporting the original figures 2, 3, 4 and 5 of the related publication.</p>
Data from: Pseudo-enantiomeric chiral components and formation of the helical micro- and nanostructures in charge-transfer complexes
Open the record for dataset details and reuse information.
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