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12 results for “geometry optimization”
Optimized geometries for selected ions of ionic liquids and small molecules
<p>The geometries of these selected chemical entities were optimized at the ab initio or semiempirical levels of theory. They can be conveniently used to create more complicated systems through combining species like the free PACKMOL software offers. </p>
Dataset of structural and energetic descriptors for optimized geometries of the pyrene dimer in the S1 state and Jupyter Notebbok used for the unsupervised clustering, analysis and visualization
<p>Geometrical and energy data extracted from a set of 188 optimized geometries for the pyrene dimer in the first excited singlet state at the TD-CAMB3LYP + D3BJ / 6-31G* / C-CPCM(Cyclohexane) level. </p> <p>Coordinates (in xyz format) of the 188 optimized geometries considered.</p> <p>Jupyter notebook used to perform unsupervised clustering and analysis of the available structures.</p>
Platinum pyridine cations: the DFT optimized geometries
<p>The geometries were optimized with the hybrid M06 functional, the mDZP all-electron basis set for platinum atom, and the def2-TZVP basis set for light atoms.</p> <p>Working material for the upcoming article.</p>
Optimized geometries for Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts
<p>Optimized geometries for Global Aromaticity in Neutral Porphyrin Nanobelts</p>
QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules
<p>The QM9-OR data set consists of 121,416 molecules extracted from the original QM9 data set. For each molecule, the coordinate geometry is optimized using density functional theory, and the calculated specific rotations at three wavelengths using CAM-B3LYP/6-31G** are provided. The number of chiral centers and the absolute configurations are also provided for each molecule. Data set is a binary file in NumPy (npy) format. Each entry contains the following: index number, InChI identifier, Cartesian coordiantes, one-hot encoded atom type (H, C, N, O, F), chiral centers, and calculated optical rotations at 355 nm, 589.3 nm, and 633 nm.</p>
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>
Greedy optimization of the geometry of Majorana Josephson junctions
<p>Code used to produce figures of "Greedy optimization of the geometry of Majorana Josephson junctions".</p>
Optimized Geometries
<p>The Cartesian coordinates of adenosine, remdesivir, and their complexes with uridine, optimized at the M06-2X/cc-pVDZ level of theory using Gaussian09.</p>
Adaptive Restraints to Accelerate Geometry Optimizations of Large Biomolecular Systems
<p>Supplementary Dataset for above-titled manuscript. Contains input files and representative final structures for tested GFP system, diaspartic acid system, and mNeonGreen system.</p>
Geometry optimizations and electronic excitation spectra of an OLED emitter
<p>This dataset contains the main input and output files for the simulations reported in the study Wagner, J.; Kumar, D.; Kochman, M. A.; Gryber, T.; Grzelak, M.; Kubas, A.; Data, P.; Lindner, M. Facile Functionalization of Ambipolar, Nitrogen-Doped PAHs toward Highly Efficient TADF OLED Emitters. <em>ACS Appl. Mater. Interfaces</em> <strong>2023</strong>, <em>15</em>, 37728−37740. DOI: 10.1021/acsami.3c07552.</p> <p>The electronic structure calculations were performed within the program Turbomole, version 6.3.1. The ground electronic state of the model compound was treated at the SOS-MP2/6-31G(d) level of theory, while its excited electronic states were described at the SOS-ADC(2)/6-31G(d) level. </p> <p>The geometry optimizations were carried out by interfacing Turbomole to the program Gaussian 16. In this setup, Gaussian acts as a "wrapper" around Turbomole, and calls Turbomole for the calculation of the energy and the gradient of the chosen electronic states. The interface consists of the C++ programs "get_forces_opt.cpp", "format_gradient.cpp", and the script "run_tm.bash". The number of atoms in the molecule is defined in the file "settings". </p> <p>A detailed summary of the computational parameters will be provided in a correction to our article.</p>
Optimized geometries of acids and their deprotonated ions on various metal surfaces.
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optimized geometries under force of the 2 methyl furan N methyl maleimide DA adducts Proximal endo and proximal exo
<p>optimized geometries under force of the 2 methyl furan N methyl maleimide DA adducts Proximal enod and proximal exo</p> <p>CoGEF DFT/Uwb97Xd/6-31G(d,p) and CAS(4,4)/6-31G(d,p)</p> <p>EFEI DFT/Uwb97Xd/6-31G(d,p) reactant and TS</p> <p>Minimum energy point of the spin-orbit crossing CAS(4,4)/6-31G(d,p)</p>
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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)
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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.