A spin forbidden reaction occurs with a change of the total electronic spin from reactants to products. The mechanistic study is therefore not trivial, since the reaction does not occur on a single adiabatic potential...
In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...
Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...
Homogeneous gold catalysis has reached an extraordinary level of popularity within organic synthesis as a fundamental tool in the nucleophilic reactions of isolated π-systems, C-H activation, cross-couplings, photocatalysis and enantioselective transformations. Together with the ligand...
Oxidative addition and reductive elimination reactions of small molecules possessing high-order bonds (e.g. N2, O2, NO+) is of fundamental interest in transition metal chemistry. As a means to study the mechanism and intermediates of such...
In a recent study from KAUST, the effects of relativity and dispersion interactions were quantified for O2 adsorption and dissociation on Cu38, Ag38 and Au38 nanoparticles (NPs).The results indicate that the barrier for O2 dissociation almost...
In two recent papers, researchers from Trieste and Pisa studied the optical properties of silver and gold nanoparticles. The fundamental study on silver nanoshells showed that plasmonic features emerge at shells as small as 92 atoms....
Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...
Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of...
The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...