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5 results for “Atomic charges”
Predicting Partial Atomic Charges in Metal-Organic Frameworks: An Extension to Ionic MOFs
<p>This dataset is associated with the study <em>"Predicting Partial Atomic Charges in Metal-Organic Frameworks: An Extension to Ionic MOFs."</em> Detailed instructions for installation, usage, and example scripts for the PACMOF2 models can be found on our GitHub <a href="https://github.com/snurr-group/pacmof2">repository</a>.</p> <div> <div> <div> <div> <p>The dataset includes the following files:</p> <ul> <li><strong>DDEC6_data.zip</strong>: Contains the crystal structures of MOFs with DDEC6 partial charges.</li> <li><strong>PACMOF2_prediction_cifs.zip</strong>: Contains the crystal structures of MOFs with DDEC6 charges as predicted by the PACMOF2 models.</li> <li><strong>PACMOF2_ionic.gz</strong>: A machine learning model designed to predict charges in ionic MOFs with a non-zero formal charge.</li> <li><strong>PACMOF2_neutral.gz</strong>: A machine learning model designed to predict charges in neutral MOFs.</li> </ul> <p>For more details about each file, please refer to the accompanying <code>README.md</code> file.<br><br><br>Updates: <br>- September 2024 (version 1.0.1): Added README.md file.</p> </div> </div> </div> </div>
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>
Energy differences between multielectron atoms (H to Ne) with non-integer nuclear charges using SCF methods and AIT
<p>Energy difference predictions for multi-electron atoms: for the basis set def2-TZVP and the basis functions of the reference atom xenon, self-consistent field (SCF) energy differences between an atom's initial charge and an atom of final charge have been calculated using the unrestricted Hartree-Fock method of <a href="https://pyscf.org/">PySCF</a>. Each energy difference is complemented by the prediction of the same difference using the <a href="https://arxiv.org/abs/2203.13794">Alchemical Integral Transform</a> (AIT), given in separate perturbative orders 1,2,3,4,5.</p>
Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"
<p>This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany) </p> <p>It contains the following files:</p> <p>- PDB files of the reactant and product starting structure</p> <p>- modified AMBER95 force field file</p> <p>- AMS fragment files for the ligands and ions</p> <p>- AMS input files for all geometry optimizations and single point calculations</p>
Real-space imaging of an anisotropic atomic charge of σ-hole by means of Kelvin probe force microscopy
<p>Data set for the publication with the title 'Real-space imaging of an anisotropic atomic charge of σ-hole by means of Kelvin probe force microscopy'.</p> <p>An anisotropic charge distribution on individual atoms, such as σ-holes, may strongly affect the material and structural properties of systems. However, the spatial resolution of such anisotropic charge distributions on an atom represents a long-standing experimental challenge. In particular, the existence of the σ-hole on halogen atoms has been demonstrated only indirectly through the determination of the crystal structures of organic molecules containing halogens or via theoretical calculations, but its direct experimental visualization has not yet been reported . Here we demonstrate that Kelvin probe force microscopy with a properly functionalized probe can image the anisotropic charge of the σ-hole and of a quadrupolar charge of a carbon monoxide molecule. This achievement opens a new way to characterize biological and chemical systems where anisotropic atomic charges play a decisive role.</p>
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