Theoretical insights into Z-scheme BAs/GeC van der Waals heterostructure for high-efficiency solar cell.

The urgent need for solar electricity production is critical for ensuring energy security and mitigating climate change. Achieving the optimal optical bandgap and effective carrier separation, essential for high-efficiency solar cells, remains a significant challenge when utilizing a single material. In this study, we design a BAs/GeC heterostructure using density functional theory.

Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory.

The reaction mechanisms of the decomposition of glycerol carbonate have been investigated at the density functional theory level within the bond evolution theory. The four reaction pathways yield to 3-hydroxypropanal (TS1), glycidol (TS2a and TS2b), and 4-methylene-1,3-dioxolan-2-one (TS3). The study reveals non-concerted processes with the same number (four) of structural stability domains for each reaction pathway.

Solid-state-trapped reactive ammonium carbamate self-derivative salts of prolinamide.

Single crystals for two polymorphs of the ammonium carbamate self-derivative salt of prolinamide have been successfully obtained and characterized. Decarbonation of the carbamate salts was monitored by calorimetry, confirming stabilization of the reactive carbonated adducts in the solid state. Sublimation of the salts afforded crystals of prolinamide, leading to the first crystal structure of this otherwise common molecule.

Adsorption properties of the penicillin derivative DTPA on gold substrates.

Despite the large number of articles and patents dealing with penicillin and other beta-lactam antibiotics, there have been no reports about the self-assembly of such substances as monolayers on gold surfaces. The main reason stems from the high reactivity of the beta-lactam ring, which hinders the development of molecules possessing this entity together with a metal-anchoring function. Herein, we present the synthesis of a novel molecule, 6-[(R,S)-5-(1,2-dithiolan-3-yl)pentanoyl-amino]-penicillanic acid, which combines the beta-lactam ring and a metal-anchoring group.