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24 results for “quantum calculation”
Supplementary Information: On the Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
<p>Link to Gitlab repo: https://gitlab.com/jezsmartinez/azobencene_ep/-/tree/main</p>
Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. [Dataset]
<p>Dataset of the simulated ab initio molecular dynamics (AIMD) trajectories of the (2 × 2) × 6 slabs for MAPbI<sub>3</sub> (001)-PbI<sub>2</sub> and MAPbI<sub>3</sub> (001)-MAI slabs of the MAPbI<sub>3</sub> tetragonal phase. The calculations were performed with the CP2K code (V7.1), evaluating the forces with the PBE functional with the Grimme correction scheme (DFT- D3, Zero–damped correction). The trajectory productions include up to 40 ps using the microcanonical ensemble with 0.5 fs of time-step, considering 5 ps of thermalization time. More details in the article support information.</p> <p>For each surface, the dataset includes (i) AIMD trajectories (positions and energies), (ii) Electronic structure (PBE+SOC, calculated with VASP code) along the dynamics considering 270 representative configurations, (iii) Geometry and electronic structure of the 0K slab models.</p>
Data from: Accurate geometries for “mountain pass” regions of the Ramachandran plot using quantum chemical calculations
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CoreShellShell, a quantum dot excitonic energy and charge density calculator
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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)
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.