Dataset for gauge-including magnetically induced currents (GIMIC) published articles.
Kuvaus
The following contains the structures, NMR, and frequency analysis
corresponding to the articles based on the "gauge-including
magnetically induced currents (GIMIC)" implemented in deMon2k
The structure of the folders is as follows:
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Magnetically induced currents and aromaticity
in ligand-stabilized Au and AuPt superatoms
Nat. Commun. (2021), 12, 2477
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In Au9_Au8Pt, the XYZ files for both Au9_H and Au8Pt_H
protected nanocluesters are included.
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Cubic aromaticity in ligand-stabilized doped Au superatoms
J. Chem. Phys. (2021), 154, 204303
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In Cubic_aromaticity -> the subfolders based on the doping element
are separated (Ag, Au, Cd, Hg, Ir, Pd, Pt, Rh). In each subfolder,
the cube and butterfly shapes are distinguished and the XYZ files
are inside indicating the corresponding charge state.
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1 H NMR Global Diatropicity in Copper Hydride Complexes
Nanoscale (2022), 14, 12668
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In CuH -> the subfolders including the nuclear magnetic resonance
(NMR) for relevant hydrides during ab-initio Molecular Dynamics
(BOMD) at different temperatures, the frequency analysis (FREQ),
and the XYZ files for both copper hydrides systems (Cu20 and Cu32)
are reported.
Näytä enemmänJulkaisuvuosi
2023
Aineiston tyyppi
Tekijät
Projekti
Muut tiedot
Tieteenalat
Fysiikka; Kemia
Kieli
englanti
Saatavuus
Avoin