相关数据集
Data for: "Revealing the Effect of sp 3 Carbons on Electronic and Optical Properties of Graphene Quantum Dots Using Density Functional Theory"
Coordinates of structures and optical absorption calculations results (Gaussian .log format).The structures are based on the C54H18 graphene quantum dot and contain 1, 2 or 6 sp3 carbon atoms in vario
DataCite Commons2025-06-30 更新90
Structural Changes upon Reduction of Dipyrido[2,3-a:3‘,2‘-c]phenazine Probed by Vibrational Spectroscopy, ab Initio Calculations, and Deuteration Studies
A series of bridging ligands, dipyrido[2,3-a:3‘,2‘-c]phenazine (ppb), dipyrido[2,3-a:3‘,2‘-c]-6,7-dichlorophenazine (ppbCl2), and dipyrido[2,3-a:3‘,2‘-c]-6,7-dimethylphenazine (ppbMe2), and their binu
NIAID Data Ecosystem30
Electronic structure calculations of Cu(I) molybdovanadate and tungstovanadate compounds
Cu(I)-containing oxide semiconductors containing early transition-metal cations have been of growing interest as small bandgap semiconductors. Though, their lack of thermodynamic stability has slowed
DataCite Commons2026-03-12 更新50
