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29 results for “DFT calculations”
Calculating bond dissociation energies of X-H (X = C, N, O, S) bonds of aromatic systems via DFT: A detailed comparison of methods
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Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials
<p>Dataset of ShengBTE calculations for In2CuAgSe4 system considered in the article.</p>
DFT computational output files _ Single Point Calculation
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Data for: Thermodynamics of the gas-phase dimerization of formic acid: fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
<p>We provide data files needed to reproduce the MLPT calculations presented in work of Dávid Vrška, Michal Pitoňák and Tomáš Bučko: "Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels" or to perform such calculation for any other electronic structure method not considered in mentioned work. In particular, the structural data are available in the standard xyz file format containing the atomic labels and atomic coordinates in Angstroms (Å), and the energies are provided as data files in a two-column format, where the items in the first column represent the identification numbers of each configuration and those in the second column are the corresponding energies in electronvolts (eV).</p>
Fig. 2 in Dihydro-furanones from Hyptis species: Chemical correlations and DFT-NMR/ECD calculations for stereochemical assignments
Fig. 2. ECD spectra of monticofuranolide (1 in red) and pectinolide O (11 in blue).
DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes"
<p>The C-H activation of alkanes mediated by electron-rich metal complexes, such as Rh(I) complexes, has drawn considerable attention in recent decades. In order to interact with the C-H bond, most Rh complexes, such as <em>trans-</em>Rh(PMe<sub>3</sub>)<sub>2</sub>(CO)(Cl) need to be activated through irradiation, which leads to the photocleavage of the Rh-CO bond and the formation of the active species Rh(PMe<sub>3</sub>)<sub>2</sub>(Cl). To elucidate the details of the photochemistry of <em>trans-</em>Rh(PMe<sub>3</sub>)<sub>2</sub>(CO)(Cl), we here present a computationally derived picture as obtained at the density functional level of theory (DFT) in combination with multireference wavefunction-based methods. We have identified that the photocleavage of CO proceeds via the metal-centered excited state, which is populated through intersystem crossing (ISC) from the dipole-allowed excited state S<sub>1</sub>. Moreover, the present study unraveled the reasons for the low C-H activation efficiency when using Rh featuring the bidentate ligand 1,2-bis(dimethylphosphino)ethane (dmpe), namely due to its unfavorable photochemical properties, i.e., the small driving force for light-induced CO loss and the fast deactivation of <sup>3</sup>MC state back to the singlet ground state. In this study, we provide theoretical insight into mechanistic details underlying the light-induced CO dissociation process, for Rh complexes featuring PMe<sub>3</sub> and dmpe ligands.</p>
The hydrous mechanism changes in enstatite with Al incorporation studied by DFT calculations
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Data for: Thermodynamics of the gas-phase dimerization of formic acid: fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
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Results of ab initio (DFT) calculations of fullerenes
<p>This is the collection of input and output files of ground state DFT calculations of fullerenes. They were carried out using Quantum Espresso. These calculations correspond to the article <i>Electron-vibrational renormalization in fullerenes through ab initio and machine learning methods, by Pablo Garcıa-Risueno, Eva Armengol, Angel Garcıa-Cerdana, David Carrasco-Busturia and Juan Marıa Garcıa-Lastra. </i>The results make it possible to calculate renormalisations of electronic eigenvalues due to electron-vibrational (electron-phonon) interaction using the frozen-phonon method.</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)
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.