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65 results for “XYZ”
ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.
<p>ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.</p> <p>Data refers to structures generated with the paper published in MDPI Crystals 2021 article "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes". Please cite this article if you use this data, many thanks. The article pre-print can be found here: https://www.preprints.org/manuscript/202109.0361/v1 but please cite the final published article.</p>
DFT Calculated xyz and log Files as well as csv Files for Machine Learning in Support of "Tailoring Phosphine Ligands for Improved C H Activation: Insights from Δ-Machine Learning"
<p>Transition metal complexes have played crucial roles in various homogeneous catalytic processes due to their exceptional versatility. This adaptability stems not only from the central metal ions but also from the vast array of choices of the ligand spheres, which form an enormously large chemical space. For example, Rh complexes, with a well-designed ligand sphere, are known to be efficient in catalyzing the C-H activation process in alkanes. To investigate the structure-property relation of the Rh complex and identify the optimal ligand that minimizes the calculated reaction energy ΔE of an alkane C-H activation, we have applied a Δ-Machine Learning method trained on various features to study 1,743 pairs of reactants (Rh(PLP)(Cl)(CO)) and intermediates (Rh(PLP)(Cl)(CO)(H)(propyl)). Our findings demonstrate that the models exhibit robust predictive performance when trained on features derived from electron density (R<sup>2 </sup>= 0.816), and SOAPs (R<sup>2 </sup>= 0.819), a set of position-based descriptors. Leveraging the model trained on xTB-SOAPs that only depend on the xTB-equilibrium structures, we propose an efficient and accurate screening procedure to explore the extensive chemical space of bisphosphine ligands. By applying this screening procedure, <a>we identify ten newly selected reactant-intermediate pairs with an average ΔE </a>of 33.2 kJ mol<sup>-1</sup>, remarkably lower than the average ΔE of the original data set of 68.0 kJ mol<sup>-1</sup>. This underscores the efficacy of our screening procedure in pinpointing structures with significantly lower energy levels.</p> <p>_______________________________________________________________________</p> <p>The dataset contains three file types:</p> <p>Version 1.0:</p> <ol> <li>xyz files of the final optimized Rh-phosphine complexes; one set for the starting materials denoted as "molecule-XXXX_4-times" and one set for the intermediates after C-H activation denoted as "molecule-XXXX_6-times"</li> <li>Gaussian16 log files for the optimization process; one set for the starting materials denoted as "molecule-XXXX_4-times" and one set for the intermediates after C-H activation denoted as "molecule-XXXX_6-times"</li> <li>csv files containing the per molecule features used for training the different machine learning models. The name of the csv files indicates which property was predicted and which model was used</li> </ol> <p>New in version 1.1 (other data is unchanged):</p> <ol> <li>Gaussian16 log files for the ten newly identified bisphosphine ligands; one set for the product material denoted as "LXX_6-times-axial" and one set for the transition state for the C-H activation denoted as "LXX_C-H-activation_TS"</li> </ol>
Data Review Handphone Toko Online XYZ Market Place XYZ
<p>Data set review Handphone di toko online di market place yang dipergunakan untuk natural language processing. </p>
Initial Structures of PKM1/M2 proteins for AMOEBA Molecular Dynamics studies (xyz Tinker format)
<p>Here are presented our initial structures of PKM1/M2 (solvated and neutralized) for the different states to initiate molecular dynamics in AMOEBA force field.</p> <p>Those are represented in xyz Tinker format and come from their respectives PDB crystal structure after extraction of the unwanted ligands :</p> <p>3SRF for PKM1,</p> <p>1ZJH for monomer PKM2,</p> <p>6B6U for dimer PKM2,</p> <p>3SRH for free-tetramer PKM2,</p> <p>3SRD for tetramer PKM2 bound to FBP,</p> <p>3U2Z for tetramer PKM2 bound to TEPP-46.</p>
DFT Calculated xyz and log Files in Support of "Reaction Mechanism of Pd-catalyzed "CO-free" Carbonylation Reaction Uncovered by In situ Spectroscopy: The Formyl Mechanism"
<p>Theoretically calculated xyz and log files for hydrogen, carbon monoxide, carbon dioxide, methane, methanol, methyl formate, butene, methyl pentanoate and multiple Pd-dtbpx complexes (dtbpx = 1,2-Bis(di-<em>tert</em>-butylphosphino)xylene) which catalyze the addition of HCOOMe/CO onto butene to form methyl pentanoate.</p> <p>All quantum chemical simulations were performed using the Gaussian16 software. The ground state equilibrium structures and electronic properties were obtained at the density functional (DFT) level of theory utilizing the B3LYP XC functional.The def2-SVP basis set as well as the respective core potentials were applied for all atoms. A subsequent vibrational analysis was carried out for each optimized ground state structure to verify that a minimum on the potential energy (hyper‑)surface (PES) was obtained. All calculations were performed including D3 dispersion correction with Becke-Johnson damping.</p> <p>An analogous computational setup was applied for the optimization of transition states (TSs), while an initial guess in the vicinity of the saddle point was at first obtained via the Nudged Elastic Band (NEB) method as implemented in pysisyphus with xtb.<sup> </sup>Thereafter, the TSs were obtained in Gaussian16 via the Berny algorithm, followed by a vibrational analysis to verify that a first-order saddle point on the PES was obtained.</p>
[XYZ School] CW draft. Excavator chest.
Excavator chest. Coursework. The draft is made according to the concept of Lisa Kasyanova.  Source: Objaverse 1.0 / Sketchfab
DFT Calculated xyz Files in Support of "Bidentate Rh(I)-Phosphine Complexes for the C-H Activation of Alkanes: Computational Modelling and Mechanistic Insight"
<p>Theoretically calculated xyz files for propane, carbon monoxide, butyraldehyde and multiple Rh-phosphine complexes as well as transition states relevant for the C-H activation and subsequent carbonylation of alkanes.</p> <p>All quantum chemical simulations were performed using the Gaussian 16 software package. Closed-shell equilibrium structures, i.e., minima and transition states (TSs) as well as electronic properties of educts, intermediates, and products involved in the C-H activation of propane (methyl group activation) and subsequent steps mediated by the Rh complexes were obtained at the DFT level of theory. The range-separated B97XD functional was employed. The def2-SVP basis set and the respective effective core potential (ECP) were utilized for all atoms. TSs were fully optimized at the same level of theory using the rational function optimization (RFO) approach as well as nudged elastic band (NEB) method as implemented in the pysisyphus<sup> </sup>software suite. Subsequently, a vibrational analysis was carried out for each stationary point to verify that a minimum or first-order saddle point was obtained on the 3<em>N</em>-6-dimensional potential energy (hyper)surface (PES).</p>
Encapsulation Enhances the Catalytic Activity of C-N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst - XYZ Structure files
<p>XYZ Structures corresponding to DOI: 10.1002/cctc.202200662</p>
SmokeTube. Homework XYZ. Bake normal.
SmokeTube. Homework XYZ. Bake normal. First step on road to bake normal maps. First baking normal map - first bread on my 3D-kitchen. Домашняя работа по запечке карт нормалей и АО. Source: Objaverse 1.0 / Sketchfab
Analysis of Determining the Location of Public Electric Battery Exchange Stations (SPBKLU) using The Buffer Method in The Geographical Information System (GIS) in The Central Jakarta Region (Case Study of PT. XYZ)
<p>Figure 1. The Existing Station Map in the Central Jakarta Area</p> <p><strong><span>Figure 2.</span></strong><span> The Suitability of Battery Replacement Station Location and Closeness to Alfamart Supermarket </span></p> <p><strong><span>Figure 3.</span></strong><span> The Suitability of Battery Replacement Station Location and Closeness to District Office </span></p> <p><strong><span>Figure 4.</span></strong><span> The Suitability of Battery Replacement Station Location in the Central Jakarta Area</span></p> <p><span>Data (The Variable Weight & The Variable Criteria)</span></p>
[HW XYZ School] Ship Lantern (Draft 02)
Source: Objaverse 1.0 / Sketchfab
XYZ_HW5
Source: Objaverse 1.0 / Sketchfab
XYZ Day 3 daily quest
#XYZDaily #XYZDay3 Source: Objaverse 1.0 / Sketchfab
[XYZ Draft Punk] Blocking Homework 1
My first homework from "Draft Punk" 3D courses at XYZ School Source: Objaverse 1.0 / Sketchfab
Facies-xyz
Facies model of Irwin, 1965 Source: Objaverse 1.0 / Sketchfab
kadomatsu (XYZ School speed draft Final)
A kadomatsu (門松, "gate pine") is a traditional Japanese decoration of the New Year placed in pairs in front of homes to welcome ancestral spirits or kami of the harvest. They are placed after Christmas until January 7 (or January 15 during the Edo period) and are considered temporary housing (shintai) for kami. Designs for kadomatsu depending on region but are typically made of pine, bamboo, and sometimes ume tree sprigs which represent longevity, prosperity and steadfastness, respectively. After January 15 (or in many instances the 19th) the kadomatsu is burned to appease the kami or toshigami and release them. wiki: https://en.wikipedia.org/wiki/Kadomatsu photos: https://matcha-jp.com/en/1397 Source: Objaverse 1.0 / Sketchfab
[XYZ School] HW3
Source: Objaverse 1.0 / Sketchfab
XYZ school (HW4-2)
Source: Objaverse 1.0 / Sketchfab
Full Draft. Winchester (XYZ HOMEWORK)
Full draft, no subdiv Source: Objaverse 1.0 / Sketchfab
XYZ files of geometry optimized structures of TTM-TTM by DFT
<p>XYZ files of calculated geometry optimized structures of <strong>TTM-TTM </strong>by DFT methods ((U)B3LYP-D3/def-SVP).</p> <p>For unconstrained (uncon) geometry optimizations the initial structures were extracted from a single crystal structure.</p> <p>For the constrained geometry opimizations (XCH23065 and XCH23116) only the positions of the hydrogen atoms were optimized within the crystal structure.</p>
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
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.