Two imine compounds named as (E)-2-(((3,4-dichlorophenyl)imino)methyl)phenol (DC2H) and (E)-4-(((2,4-dimethylphenyl)imino)methyl)phenol (DM4H) are synthesized, and their crystal structures are v

NIAID Data Ecosystem20

Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar

钙钛矿材料模拟

电子结构计算

Hartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds.

DataCite Commons2024-01-29 更新10

DFT and Charge Transport Simulation files of B-from ds-DNA 3'-CCCGCGCCC-5'.

DNA电荷传输

电子结构计算

DFT and Charge Transport Simulation files of B-from ds-DNA 3'-CCCGCGCCC-5' as studied in (https://doi.org/10.1103/PhysRevE.108.044403). Content includes: Gaussian input file, MATLAB Hamiltonian output

DataCite Commons2025-09-19 更新20

Synthesis, Structures, and Optoelectronic Properties of Pyrene-Fused Thioxanthenes

有机光电材料

多环芳烃形成

A series of pyrene-fused thioxanthenes have been synthesized via a new concise route, and their crystal structures and photophysical properties have been fully investigated. The eight-ring fused dipyr

NIAID Data Ecosystem20

Datasets for CO2 DA paper

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