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Supercarborane Radical Anions with 2 n + 3 Electron Counts: A Combined Experimental and Theoretical Study
The synthesis, structure, spectroscopic characterization, and density functional theory (DFT) calculations of several 13-vertex carborane radical anions were described. Reactions of 13-vertex closo-ca
NIAID Data Ecosystem50
Unusual Structural and Spectroscopic Features of Some PNP-Pincer Complexes of Iron
We report a structural, spectroscopic, and computational study of two tBuPNP (2,6-bis(di-tert-butyl-phosphinomethyl)pyridine) complexes of iron, (tBuPNP)FeCl2 (1) and (tBuPNP)Fe(CO)2 (3). Complex 1, (
NIAID Data Ecosystem30
Electronic Evolution of Poly(3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals
Poly(3,4-ethylenedioxythiophene) (PEDOT) is the prototypical conjugated polymer used in the doped state as the hole injection/transport layer in organic (opto)electronic devices. Numerous experimental
NIAID Data Ecosystem20
LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP
We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well a
Mendeley Data30
colabfit/MP-ALOE
--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: cc-by-4.0 tags: - molecular dynamics - mlip - interatomic potential pretty_name
Hugging Face2026-04-13 更新30
