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...
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...
Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in freely rotating methyl groups,...
Raman optical activity has proven to be a powerful tool for probing the geometry of small organic and biomolecules, but the fledgling technique of surface-enhanced Raman optical activity (SEROA) remains an experimental challenge. SEROA of...
The incident photon-to-current-conversion efficiency (IPCE) of dye-sensitized solar cells depends, amongst others, on the light-harvesting capabilities of the dye. In two recent studies, researchers from the Computational Lab for Hybrid/Organic Photovoltaics of CNR-ISTM Perugia, Italy,...
Group 13 M(II) species are very rare and unstable, yet may well be key electron transfer intermediates. Employing bulky boryl ligands, thermally stable M(boryl)2 complexes (M=Ga,In,Tl) have been isolated and characterized for the first time....
In a paper with collaborators from Mexico, Belgium, Switzerland, and the US, the structural, electronic and chiroptical properties of BINAS-substituted A-Au38(SCH3)24 have been studied with scalar-relativistic TDDFT. R-BINAS preferentially adsorbs by bridging two vicinal dimer...
DFT predictions by Jochen Autschbach helped to characterize a long sought-after dirhodium donor-acceptor carbene, an important reaction intermediate in various organic transformations. The NMR modules in ADF, by Jochen and others, was used to calculate the...
Researchers from PNNL have, for the first time, isolated and characterized two agostic isomers (‘agostomers’). Isomers of a cationic Mo piano stool complex, important intermediates in catalytic hydrogenation, have been separated by crystallization and can...
Chemistry & Engineering News (January 17, 2005 issue, page 34) reports about the recent Science paper Science, vol. 307, p.235 (2005) by a team of the ETH Zurich, led by Prof. Grützmacher. The team has...