Nejnovější publikace

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes
Nature Communications 15: 1127 (2024)
Chlorinated polyhedral selenaboranes revisited by joint experimental/computational efforts: the formation of closo-1-SeB9Cl9 and the crystal structure of closo-SeB11Cl11
Dalton Transactions 52 (45): 16886-16893 (2023)
Boron-based octahedral dication experimentally detected: DFT surface confirms its availability
RSC Advances 13 (28): 19627–19637 (2023)
DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability
Molecules 28 (8): 3645 (2023)