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18 results for “Chemical bonding”
Quantum-Chemical Bonding Database (Unprocessed data : Part 4)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Penta-coordinated or -valent: the nature of the chemical bond of some Ti-C-Al compounds
<p>These folders contain the raw date which were used to prepare the above publication.<br> The zipfiles entitles compound-1.zip, compound-2.zip, and compound-3.zip contain the data for the computed compounds of the main publication. Please refer to that for further details. The zip-file xray.zip contains the original cif-file for convenience.<br> </p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 6)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 8)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 3)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 1)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p><p>Refer to README.md file instructions to reproduce the data.</p><p>This repository contains only part of the data due to size limitations. The rest of data can be found here:</p><ul><li><a href="https://doi.org/10.5281/zenodo.7852108">Part 2</a></li><li><a href="https://doi.org/10.5281/zenodo.7852792">Part 3</a></li><li><a href="https://doi.org/10.5281/zenodo.7852799">Part 4</a></li><li><a href="https://doi.org/10.5281/zenodo.7852807">Part 5</a></li><li><a href="https://doi.org/10.5281/zenodo.7852809">Part 6</a></li><li><a href="https://doi.org/10.5281/zenodo.7852821">Part 7</a></li><li><a href="https://doi.org/10.5281/zenodo.7852824">Part 8</a></li></ul><p> </p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 5)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials</a></p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 2)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Quantum-Chemical Bonding Database (Unprocessed data : Part 7)
<p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)</p>
Crossover from Hydrogen to Chemical Bonding
<p>The files contain the data that are shown in the figures of the Main Text and of the Supplementary Materials of the research article:</p> <p>Bogdan Dereka, Qi Yu, Nicholas H. C. Lewis, William B. Carpenter, Joel M. Bowman, Andrei Tokmakoff "Crossover from Hydrogen to Chemical Bonding"</p>
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)
<p>This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of JSON files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database. </p><p>Here, we also provide the larger computational data JSON files for 700 compounds. This file consists of all important LOBSTER computation output file data stored as a dictionary.</p><p>Rest 820 computational data JSONs are provided as part of the following repository: A Quantum-Chemical Bonding Database for Solid-State Materials (Part 2): <a href="https://doi.org/10.5281/zenodo.8092187">https://doi.org/10.5281/zenodo.8092187.</a> </p><p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a> Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Additionally, all the scripts and tools used for curating (including metadata description), benchmarking, and reusing our data are documented in the openly accessible repository. This enables one to reproduce the data and results presented in our work fully. These scripts can be accessed from either of the following links:</p><p>Zenodo: <a href="https://doi.org/10.5281/zenodo.8172527">https://doi.org/10.5281/zenodo.8172527</a></p><p>Github: <a href="https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/tree/v1.0.6">https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/ (v1.0.6)</a></p><p>The dataset will also be available through <a href="https://next-gen.materialsproject.org/">The Materials Project</a> soon.</p>
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)
<p>This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. </p><p>Here, we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output file data stored as a dictionary.</p><p>This dataset is published as part of our publication: <a href="https://www.nature.com/articles/s41597-023-02477-5">A Quantum-Chemical Bonding Database for Solid-State Materials. </a>Details about the data generation, validation, and metadata description can be found in our publication.</p><p>Additionally, all the scripts and tools used for curating (including metadata description), benchmarking, and reusing our data are documented in the openly accessible repository. This enables one to reproduce the data and results presented in our work fully. These scripts can be accessed from either of the following links:</p><p>Zenodo: <a href="https://doi.org/10.5281/zenodo.8172527">https://doi.org/10.5281/zenodo.8172527</a></p><p>Github: <a href="https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/tree/v1.0.6">https://github.com/naik-aakash/lobster-database-paper-analysis-scripts/ (v1.0.6)</a></p><p>The dataset will also be available through <a href="https://next-gen.materialsproject.org/">The Materials Project</a> soon.</p>
Processed data for the study on "Observation of site-selective chemical bond changes via ultrafast chemical shifts"
<p>This repository contains the underlying data for the paper entitled "Observation of site-selective chemical bond changes via ultrafast chemical shifts". The uploaded data are preprocessed data measured at the LCLS SLAC facility. Each individual file contains the measurements at a set delay time and spectrometer setting on a shot-by-shot basis.</p> <p>The files contain the following keys:</p> <pre>['Ebeam_energy_MeV', 'Electron_orbit_probe_x', 'Electron_orbit_probe_y', 'Electron_orbit_pump_x', 'Electron_orbit_pump_y', 'Fiducial', 'Fit_quality', 'Gas_monitor_mJ', 'Group', 'N_electrons', 'Photon_energy_FEL_eV', 'Probe_energy_xtcav', 'Probe_pulse_energy_mJ', 'Probe_width_fs', 'Pump_energy_xtcav', 'Pump_pulse_energy_mJ', 'Pump_width_fs', 'TOF_CO_yield', 'TOF_Ne_yield', 'Time_delay_XTCAV']</pre> <p>Description of the individual entries is found in the supplementary materials of the publication. The following table assigns the time delay and measure electron kinetic energy for each dataset.</p> <table> <tbody> <tr> <td>Time delay</td> <td>Ek = 234eV</td> <td>Ek = 220eV</td> <td>Ek = 210eV</td> </tr> <tr> <td>40fs</td> <td>Run_210</td> <td>Run_212</td> <td>Run_213</td> </tr> <tr> <td>20fs</td> <td>Run_231</td> <td>Run_236</td> <td>Run_235</td> </tr> <tr> <td>15fs</td> <td>Run_239</td> <td>Run_242</td> <td>Run_241</td> </tr> <tr> <td>10fs</td> <td>Run_238</td> <td>Run_233</td> <td>Run_234</td> </tr> <tr> <td>5fs</td> <td>Run_228</td> <td>Run_226</td> <td>Run_225</td> </tr> <tr> <td>0</td> <td>Run_221</td> <td>Run_223</td> <td>Run_224</td> </tr> <tr> <td>-5fs</td> <td>Run_217</td> <td>Run_219</td> <td>Run_220</td> </tr> </tbody> </table> <p> </p>
Data from: Potentials of mean force fail to describe chemical bond-breaking in solution
Open the record for dataset details and reuse information.
Bonding analysis results for "Chemical ordering and magnetism in face-centered cubic CrCoNi alloy"
<p>This repository contains the code and data to produce the results of chapter <em>IIIC. Covalent bonding analysis for L12/L10 type configurations</em> of the publication <em>Chemical ordering and magnetism in face-centered cubic CrCoNi alloy</em> by Sheuly Ghosh et al.</p>
Data set for Chemical bond analysis for the entire periodic table: Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
<p>Data related with the publication :Chemical bond analysis for the entire periodic table:<br> Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework by Diego Sorbelli, Paola Belanzoni, Loriano Storchi, Olivia Bizzarri, Beatrice Bizzarri, Edoardo Mosconi and Leonardo Belpassi</p> <p>Input and data for:</p> <p>Tab.1 --> data in dir "w_dimer_AVDZ" and in dir "ADF/w_dimer".</p> <p>Tab.2 --> data in dir "Agalkyne" and in dir "ADF/Agalkyne"</p> <p>Tab.3 --> data in dir "TMC05ethene"<br> </p>
Data from: Determining structural and chemical heterogeneities of surface species at the single-bond limit
Open the record for dataset details and reuse information.
Dataset associated with the manuscript titled "Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans"
<p>The dataset is a part of the supporting information of the <a href="https://chayast.github.io/frag-manuscript/#fragmentation-schemes-can-be-assessed-by-their-ability-to-preserve-the-chemical-environment-while-minimizing-fragment-size">fragmenter manuscript</a>, which also describes how this dataset was generated in more detail.</p> <p>This dataset includes all fragments generated from 730 FDA approved molecule without fragmenting rings.</p> <p>Scripts used to generate this set live <a href="https://github.com/choderalab/fragmenter_data/tree/master/combinatorial_fragmentation">here</a>.</p> <p>1. Filter DrugBank with the following criteria:<br> 1. FDA approved<br> 2. Largest ring size has less than 14 heavy atoms<br> 3. Smallest ring size has at least 3 heavy atoms<br> 4. Molecule has less than 10 rotatable bonds<br> 5. Molecule must have at least one aromatic ring<br> 6. Molecule has only one connected component<br> 2. Enumerate tautomers at physiological pH (this step generated 1243 molecules)<br> 3. Exhaustive fragmentation without fragmenting rings (~300,000 fragments)<br> 4. Generate conformations for each fragment using Omega<br> 5. Calculate AM1 WBO for each conformation </p>
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