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Dataset for gauge-including magnetically induced currents (GIMIC) published articles.

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DataCite Commons2023-01-27 更新2025-04-16 收录
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https://etsin.fairdata.fi/dataset/80120903-1dec-4bb1-9981-635901d10ff9
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资源简介:
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: ################################################################## Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms Nat. Commun. (2021), 12, 2477 ################################################################## In Au9_Au8Pt, the XYZ files for both Au9_H and Au8Pt_H protected nanocluesters are included. ################################################################## Cubic aromaticity in ligand-stabilized doped Au superatoms J. Chem. Phys. (2021), 154, 204303 ################################################################## 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. ################################################################## 1 H NMR Global Diatropicity in Copper Hydride Complexes Nanoscale (2022), 14, 12668 ################################################################## 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.
提供机构:
Omar Lopez Estrada
创建时间:
2023-01-27
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