Highlights with ‘spectroscopy’

Chiroptical activity of bisphosphine-stabilized gold clusters studied with ADF

By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...

SO-HALA NMR Chemical Shifts: General Trends Across the Periodic Table Explained with ADF

In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...

New NMR tutorial

Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants (requires Amsterdam Modeling Suite 2018)! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in...