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JARVIS-DFT
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2020-10-03
相关数据集
Publication data for: "Field evaporation and atom probe tomography of pure wa...
All primary data files and processed data of the journal article from Kästner group (DFT calculations).
B2FIND100
DFT Runs for Figure 3
Conformational Sampling and IRC runs for Figures 3B-3C in the EGAT paper and respective SI figures.
Figshare2024-01-31 更新70
Structure and Vibrational Spectrum of Some Polycyclic Aromatic Compounds Studied by Density Functional Theory. 1. Naphthalene, Azulene, Phenanthrene, and Anthracene †
The geometry and harmonic frequencies of naphthalene, azulene, phenanthrene, and anthracene have been computed using the Becke three-parameter Lee−Yang−Parr functional (B3LYP) and basis sets of spd an
NIAID Data Ecosystem50
Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
The hydrothermal reactions of trivalent lanthanide and actinide chlorides with 1,2-methylenediphosphonic acid (C1P2) in the presence of NaOH or NaNO3 result in the crystallization of three structure t
NIAID Data Ecosystem60
