Highlights with ‘ADF’

Main Group Elements as Transition Metals: Alkaline Earth Octacarbonyls with 18-electrons

Generally, main group elements prefer obeying the 8-electron rule; while the transition metal elements tend to follow the 18-electron rule. Recently, scientists reported the isolation and spectroscopic identification of the eight-coordinated alkaline earth carbonyl complexes...

Solvation-Mediated Tuning of the Range-Separated Hybrid Functional

Since its first appearance in 2010, the optimal tuning of the range-separated hybrid functional has reshaped the landscape of computational chemistry, by placing routine DFT calculations on par with those of the prohibitively expensive many-body...

Facile Arylic C–X Bond Activation Explained

In their recent publication in Scientific Reports, Vermeeren, Sun, and Bickelhaupt for the first time reveal the physical origin of why metal-mediated activation of arylic C–X bonds is more facile than that of the corresponding...

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...