• Journal of Powder Materials
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• v.31 no.2
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• pp.119-125
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• 2024

The n-type Bi_2-xSb_xTe₃ compounds have been of great interest due to its potential to achieve a high thermoelectric performance, comparable to that of p-type Bi_2-xSb_xTe₃. However, a comprehensive understanding on the thermoelectric properties remains lacking. Here, we investigate the thermoelectric transport properties and band characteristics of n-type Bi_2-xSb_xTe₃ (x = 0.1 - 1.1) based on experimental and theoretical considerations. We find that the higher power factor at lower Sb content results from the optimized balance between the density of state effective mass and nondegenerate mobility. Additionally, a higher carrier concentration at lower x suppresses bipolar conduction, thereby reducing thermal conductivity at elevated temperatures. Consequently, the highest zT of ~ 0.5 is observed at 450 K for x = 0.1 and, according to the single parabolic band model, it could be further improved by ~70 % through carrier concentration tuning.

• Bulletin of the Korean Chemical Society
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• v.31 no.1
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• pp.52-58
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• 2010

Human histamine H1 receptor (HHR1) is a G protein-coupled receptor and a primary target for antiallergic therapy. Here, the ligand-based three-dimensional pharmacophore models were built from a set of known HHR1 inverse agonists using HypoGen module of CATALYST software. All ten generated pharmacophore models consist of five essential features: hydrogen bond acceptor, ring aromatic, positive ionizable and two hydrophobic functions. Best model had a correlation coefficient of 0.854 for training set compounds and it was validated with an external test set with a high correlation value of 0.925. Using this model Maybridge database containing 60,000 compounds was screened for potential leads. A rigorous screening for drug-like compounds unveiled RH01692 and SPB00834, two novel molecules for HHR1 with good CATALYST fit and estimated activity values. The new lead molecules were docked into the active site of constructed HHR1 homology model based on recently crystallized squid rhodopsin as template. Both the hit compounds were found to have critical interactions with Glu177, Phe432 and other important amino acids. The interpretations of this study may effectively be deployed in designing of novel HHR1 inverse agonists.