Computational modeling of the Nb4-O chemisorption process
Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements
Extraction of uranyl from spent nuclear fuel wastewater via complexation - a local vibrational mode study
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors
Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst
Binding Energies and Hydrogen Bonds Effects on DNA-cisplatin Interactions: A DFT-xTB Study
The influence of basis sets and ansatzebuilding to quantum computing in chemistry
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
Palladium(II)-Catalyzed Annulation of N-Methoxy Amides and Arynes: Computational Mechanistic Insights and Substituents Effects
Coherent spin transport in a copper protein