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37 results for “Excited States”
XAlkeneDB: A database illuminating the electronic ground and excited state quantum chemical features of ethene, propene and butene
<div> <div> <div> <p>The dataset associated with this research has been published in <a href="https://pubs.rsc.org/en/content/articlelanding/2024/sc/d4sc04164j" target="_blank" rel="noopener"> Chem. Sci., 2024,15, 15880-15890.</a> Please cite this journal article when using the data.</p> </div> </div> </div>
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Figures
<p>This entry contains the figures included in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1320320</p> <p>There are three figures that use the (original) png files included in <a href="https://zenodo.org/api/files/7bda2e2b-ac69-41aa-a21e-821e88bfb973/original-figures.tar.bz2">original-figures.tar.bz2 </a>:</p> <p>figure 1: Potential energy curves of the spin-orbit split X<sup>2</sup>Π and A<sup>2</sup>Π states of the XO molecules, obtained with EOM-IP and the <sup>2</sup>DCG<sup>M</sup> Hamiltonian.</p> <p>figure 2: Internuclear distances (in Angstrom), harmonic vibrational frequencies (in cm<sup>−1</sup>) and the vertical Ω = 3/2 − 1/2 energy difference (in eV) for the X<sup>2</sup>Π and A<sup>2</sup>Π states of the XO molecules, obtained with EOM-IP and the <sup>2</sup>DCG<sup>M</sup> Hamiltonian.</p> <p>figure 3: SO-ZORA/QZ4P/Hartree-Fock (ADF) spinor magnetization plots (isosurfaces at 0.03 a.u.) and energies (in Eh) for the valence spinors of the XO<sup>−</sup> species (from left to right: X = Cl, Br, I, At, Ts).</p>
Storing single photons emitted by a quantum memory on a highly excited Rydberg state - Figure data
<p>The files contain the data associated with the paper Distante, Farrera et al. "Mapping single photons emitted by a quantum memory on a highly excited Rydberg state".</p> <p>The name of each file corresponds to the figure number (e.g. figure2a, figure3b, etc.) and the first element in each file (the first row) is the date in which the data has been taken. The data is the result of a pre-processing of histogram and time-stamping files in the experiment. On reasonable request, we can provide the raw data.</p> <p>The fits in the figures are referenced throughout the open-access paper, and can be found in the Supplementary Information of the publication.</p>
Source data for the publication "Tracking excited state decay mechanisms of pyrimidine nucleosides in real time", Nature Communications, 2021
<p>The archives contain the raw data used to generate the transient absorption spectra for uridine (Figure 1) and 5-methyluridine (Figure 2) presented in the main paper, as well as the trajectory plots and auxiliary spectra presented in the Supplementary Information of the paper "Tracking excited state decay mechanisms of pyrimidine nucleosides in real time" authored by R. Borrego-Varillas et al. published in Nature Communications, 2021. Specifically:</p> <p><strong>URD</strong>: folder with raw data from the uridine trajectories (56 trajectories) performed at the SS-CASPT2/SA-2-CASSCF(10,8) and SS-CASPT2/SA-2-CASSCF(10,10) level of theory</p> <p><strong>5mURD</strong>: folder with raw data from the 5-methyluridine trajectories (57 trajectories) performed at the SS-CASPT2/SA-2-CASSCF(10,8) and SS-CASPT2/SA-2-CASSCF(10,10) level of theory</p> <p>The raw data of each trajectory is inside a folder named <em>geom_XXX</em> where <em>XXX</em> stands for a 3-digit label of the trajectory. The trajectories have been selected out of a pool of 500 trajectories according to the S0-S1 vertical gap so that only trajectories whose energy gap falls under the envelope of the pulse are selected</p> <p><strong>URD</strong>: 003 005 006 011 015 023 039 040 054 056 060 083 098 104 112 114 116 121 122 147 152 158 161 171 173 175 177 186 189 200 204 211 219 223 225 232 234 235 236 246 251 252 257 259 265 268 271 272 279 286 287 289 305 313 318 336</p> <p><strong>5mURD</strong>: 010 044 045 048 052 057 065 074 085 094 097 099 100 105 110 112 113 121 131 137 138 140 144 145 159 164 170 179 182 183 184 186 189 199 203 205 209 214 219 220 221 239 243 250 251 273 284 290 295 301 302 320 325 327 328 333 334</p> <p>In each geom_XXX folder there are following files:</p> <p><strong>S1-S<em>Y</em>.dat</strong>: ASCII files () in which the individual columns correspond to </p> <p>col1: time [fs] </p> <p>col2: transition energy of state S<em>Y</em> with respect to S1 [cm-1] where S0 is the ground state</p> <p>col3-5: X, Y and Z components of the transition dipole moment between S1 and S<em>Y</em> [a.u.]</p> <p>col6: magnitude of the transition dipole moment between S1 and S<em>Y</em> [a.u.] </p> <p>col7: angle between transition dipole moment at time t and t=0 [deg]</p> <p>Note that in URD S1-S0.dat contains in most cases about 500 data points (0-500 fs), in 5mURD S1-S0.dat contains 1000 data points (0-1000 fs) except for a few cases in which the trajectories were interrupted earlier. This data has been used to simulate the stimulated emission before the hopping event and the hot ground state photoinduced absorption after hopping. S1-S<em>Y</em>.dat () contain only data points until the hopping event which have been used to simulate the excited state photoinduced absorption.</p> <p>The spectra reported in the main article (Figs 1 & 2) as well as in the SI can be reproduced following eq. 13-18 in the Supplementary Information.</p> <p> </p> <p><strong>HighMediumLayer_traj.xyz.zip</strong>: archived Cartesian coordinates of the High Layer (nucleobase) and Medium Layer (sugar and waters within 5 Å distance from nucleobase) along the dynamics</p> <p>Note that due to the different number of waters in each trajectory the size of the Medium layer (and thus the size of the system) may vary from trajectory to trajectory.</p> <p>Note that due to the different duration of each trajectory the number of geometries may vary from trajectory to trajectory.</p> <p><strong>LowLayer.xyz:</strong> Cartesian coordinates of the Low Layer (waters > 5 Å from the nucleobase); the coordinates of these waters are kept fixed along the trajectory.</p> <p>The coordinates of High, Medium and Low layers can be used to reproduce the QMMM calculations (energies, gradients and transition dipole moments along each trajectory) with the official COBRAMM release (<a href="https://gitlab.com/cobrammgroup/cobramm.git">https://gitlab.com/cobrammgroup/cobramm.git</a>) following the parameters provided in Supplementary Note 2 of the Supplementary Information.</p>
Vibrational coherences in half-broadband 2D electronic spectroscopy: spectral filtering to identify excited state displacements
<p>All data presented in the figures of "Vibrational coherences in half-broadband 2D electronic spectroscopy: spectral filtering to identify excited state displacements".</p>
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Dataset
<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fits for obtaining spectroscopic constants) results discussed in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.</p>
Data Set for Anisole-water and anisole-ammonia complexes in ground and excited (S1) states: a multiconfigurational SAPT study
<p>Funding:</p> <ul> <li>National Science Center of Poland, grants no. 2019/35/B/ST4/01310 and no. 2021/43/D/ST4/02762</li> <li>European Centre of Excellence in Exascale Computing TREX - Targeting Real Chemical Accuracy at the Exascale. European Union’s Horizon 2020 - Research and Innovation program - grant agreement no. 952165.</li> <li>COST Action CA21101 ‘Confined molecular systems: from a new generation of materials to the stars’ (COSY) supported by COST (European Cooperation in Science and Technology).</li> </ul>
Set of cross sections presented in "Electronic excitation of benzene by low energy electron impact and the role of higher lying Rydberg states"
<p>Contents:</p> <p>117_ch_thresholds.txt: TCIS excitation energies obtained from the 117CH-B1 calculation.</p> <p>305_ch_thresholds.txt: TCIS excitation energies obtained from the 305CH-B2 calculation.</p> <p>117_ch_DCS.tar.gz: differential cross sections obtained from the 117CH-B1 calculation.</p> <p>305_ch_DCS.tar.gz: differential cross sections obtained from the 305CH-B2 calculation.</p> <p>305_ch_DCS_BC.tar.gz: differential cross sections obtained from the 305CH-B2 calculation with the Born-Closure procedure for the dipole-allowed transitions of band V.</p> <p>305_ch_ICS_and_ICS_BC.tar.gz: elastic and summed electronic excitation integral cross sections and total cross sections, obtained from the 305CH-B2 calculation, with and without the Born-Closure procedure for the dipole-allowed transitions of band V.</p>
Excited-state photoemission band mapping data of the topological insulator Bi2Te2Se
<p>The dataset contains excited-state photoemission band mapping data of the topological insulator Bi2Te2Se.</p> <p><strong>Provenance</strong>; The measurements were carried out at the Fritz Haber Insititute of the Max Planck Society, Germany. The Bi2Te2Se sample was grown at Aarhus University, Denmark. The photoelectrons were detected using SPECS METIS 1000 3D detector with extreme UV pulses centered at 21.7 eV as probe and a pump light pulses centered at 800 nm, which populates part of the excited electronic states (i.e. first conduction band).</p> <p><strong>Content</strong>: The dataset comes from (1) binning of the single-electron event data and (2) preprocessing through symmetrization and MCLAHE algorithm (https://ieeexplore.ieee.org/document/8895993) for contrast adjustment</p> <p><strong>Usage</strong>: The dataset is the prerequisite for band structure reconstruction, which may be used for reproducing the results in (https://arxiv.org/abs/2005.10210). For reconstruction, see the source code and examples on GitHub (https://github.com/mpes-kit/fuller).</p>
Data for the study "Electronic excited states in deep variational Monte Carlo"
<p>This set of files contains the raw data generated by the study titled:</p> <p>'Electronic excited states in deep variational Monte Carlo'.</p> <p>The data for each results section (Sections II A - D in the main paper) is located in the respective *.tar.gz file.</p> <p> </p> <p> </p>
Data Set For Efficient Calculation of Dispersion Energy for Multireference Systems with Cholesky Decomposition. Application to Excited-state Interactions
<p>Data Set to Accompany:</p> <p>"Efficient Calculation of Dispersion Energy for Multireference Systems with Cholesky Decomposition. Application to Excited-state Interactions"</p>
Data: A New Twist on the Light-Switch Effect: Controlling the fate of excited states with pH in a 4-hydroxythiazol-extended Ruthenium(II) dppz complex
<p>The peer-reviewed publication for this dataset has been published in <a href="https://doi.org/10.1021/acs.jpca.3c06179">J. Phys. Chem. A 2023, 127, 50, 10613–10620, DOI: 10.1021/acs.jpca.3c06179.</a> Please cite this when using the data.</p>
Cross sections and rate coefficients for photoionization from the ground and excited states of H2+ and its deuterated isotopologues
<p>Photoionization cross sections for all bound vibrational levels of the ground electronic state of H2+, HD+, and D2+. Vibrationally-resolved and local thermal equilibrium rate coefficients have been calculated for radiation temperatures less than 50 000 K. Fitting parameters for an analytic model of the photoionization rate coefficients have been provided. Thermally-averaged photoionization cross sections for gas temperatures of 3 000, 5 000, 8 000, 12 000, 17 000, and 23 000 K have also been included.</p>
Structures in the ground and excited states of IFP1.4
<p>S0min_ABCD - structure of the ground state minimum in the pdb-format</p> <p>S1min-I,II,III - structures of the excited state minima in the pdb-format</p> <p>CI_A and CI_D - structures of the minimum energy conical intersaection points in the pdb-format</p>
Photodissociation of permanganate (MnO4-) produces the manganese dioxide anion (MnO2-) in an excited triplet state
<p>The photoelectron spectra of MnO4-, including thermionic emission and photodetachment of the photodissociation product MnO2-, recorded at photon energies of 2.53, 2.48 and 2.43 eV, and the electron action spectrum recorded at photon energies between 2.81 and 2.06 eV. </p>
Machine Learning the Hohenberg-Kohn Map to Molecular Excited States
<p>The dataset and code used in paper”Machine Learning the Hohenberg-Kohn Map to Molecular Excited States” For detailed information of each file, see Readme.txt</p>
Ground-state structural disorder and excited-state symmetry breaking in a quadrupolar molecule
<p>The files contains all the data that are shown in the figures of the article:</p> <p>Soederberg, M.; Dereka, B.; Marrocchi, A.; Carlotti, B.; Vauthey, E. Ground-state Structural Disorder and Excited-state Symmetry Breaking in a Quadrupolar Molecule. J. Phys. Chem. Lett. 10 (2019), 10.1021/acs.jpclett.9b01024</p> <p> </p>
Energy Decomposition Analysis for excited states: An Extension based on TDDFT
<p>The data contain the test results of the new exc-EDA methods, which include geometry optimisation of the test systems (fluorenone-methanol, quinoline-water, benzene-TCNE and pyridine-water) and the exc-EDA-results with and without TDA and different XC-functionals. In addition, data of exc-EDA calculations for oligomers of pentacene are also included. All calculations were performed with a developer version of AMS.</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>
Excited state observation of active K-Ras reveals differential structural dynamics of wild-type versus oncogenic G12D and G12C mutants
<p>Despite the prominent role of the K-Ras protein in many different types of human cancer, major gaps in atomic-level information severely limit our understanding of K-Ras function in health and disease. Here, we report the quantitative backbone structural dynamics of K-Ras by solution NMR spectroscopy of the active state of wild-type K-Ras·GTP and two of its oncogenic P-loop mutants, G12D and G12C, using a novel nanoparticle-assisted spin relaxation method, relaxation dispersion and chemical exchange saturation transfer experiments covering the entire range of timescales from picosecond to milliseconds. Our combined experiments allow the detection and analysis of the functionally critical Switch I and Switch II regions that have previously remained largely unobservable by X-ray crystallography and NMR spectroscopy. Our data reveal cooperative transitions of K-Ras·GTP to a highly dynamic excited state that closely resembles the partially disordered K-Ras·GDP state. These results advance our understanding of differential GTPase activities and signaling properties of the WT versus mutants and may thus guide new strategies for the development of therapeutics.</p>
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International Brain Laboratory public data
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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.