Highlights with ‘Relativistic DFT’

Uranyl nanocapsules: structure & stability

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...

Gold-Carbon Bonding in Gold-Alkynyl Complexes

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...

Stable GaX2, InX2 and TlX2 radicals

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....

CD spectrum of a BINAS-substituted thiolated gold nanoparticle

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...

Nonlinear (d)10 dicoordinated transition metal complexes

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...

Relativistic DFT locates 13C NMR signal of dirhodium carbene

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...

Unraveling f-block bonding interactions: novel uranium complexes

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...

Agostic Isomers: different colors and structures

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...

ADF Science papers: Actinide-Noble Gas Complexes and Au20

Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...

ADF paper: Optimized Slater-type basis sets for the elements 1-118

Recently several Slater-type (STO) basis sets were tested in their performance in neutral atomic and diatomic oxide calculations. The results of these tests are given in the Journal of Computational Chemistry 24 (2003) 1142 ....