The properties of the two know polyoxoaurates in [Au4As4O20]8– and [Au4Se4O16]4– were recently studied in a combined experimental and theoretical effort. Through combining electrospray ionization mass spectrometry (ESI-MS) and UV/VIS spectroscopy and analysis with relativistic TDDFT calculations...
Relativistic periodic DFT calculations show that the band gap of single-layer transition-metal dichalcogenides (MoWSeS) are reduced by high external electric fields. MoS2 and MoSe2 become metallic at fields of 6.5 V Å−1 and 4.5 V...
A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J. Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study...
Researchers from Brown University and Tsinghua University investigated and analyzed the chemical bonding between gold and carbon in gold-alkynyl complexes combining photoelectron spectroscopy and relativistic quantum chemical calculations. The importance of this work for understanding...
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...
In a cover-featured article, Lando Wolters and Matthias Bickelhaupt have analyzed the bonding mechanism in a series of d10 transition metal complexes ML2 with ADF. There is a subtle interplay between interligand steric (Pauli) repulsion...
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...
In a series of break-through papers, Prof. Steve Liddle and his collaborators report the synthesis, isolation, and characterization of new uranium complexes. In a sustained, exciting effort to establish and understand novel chemical bonds in...
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...