Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has been shown to occur in a multitude of small and large systems. The effects of more than one possible decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and pure Ne clusters. Hereby, the mostly underestimated contribution of decay with non-nearest ...

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules ...

We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green’s function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation ...

Hydrogenation catalysts involving abundant base metals such as cobalt or iron are promising alternatives to precious metal systems. Despite rapid progress in this field, base metal catalysts do not yet achieve the activity and selectivity levels of their precious metal counterparts. Rational improvement of base metal complexes is facilitated by detailed knowledge about their mechanisms and ...

The first syntheses of tubastrine and 3-dehydroxy tubastrine are described. The target compounds were prepared in four consecutive steps from commercially available starting materials. The central scaffold was formed by a microwave-assisted C–N cross-coupling reaction between 1,3-bis(<i>tert</i>-butoxycarbonyl)-guanidine and (<i>E</i>)-((4-(2-iodovinyl)-1,2-phenylene)bis(oxy))bis(<i>tert</i>-butyl ...

We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η¹-2-(trimethylstannyl)-4,5-dimethylphosphinine, η²-norbornene, and imidazolidine-2-thione. The three complexes have a pseudo-octahedral molecular structure with the six ligands bonded to the tungsten atom. The η<sup>1</sup ...

We present for the first time a QM/MM study of the one- and two-photon absorption spectra of the GFP chromophore embedded in the full protein environment described by an advanced quantum mechanically derived polarizable force field. The calculations are performed on a crystal structure of the green fluorescent protein (GFP) using the polarizable embedding density functional theory (PE-DFT) scheme. ...

The first FeNO octabromocorroles have been synthesized including four β-octabromo-meso-tris(p-X-phenyl)corrole derivatives Fe[Br8TpXPC](NO) (X = CF3, H, CH3, OCH3) and the β-octabromo-meso-tris(pentafluorophenyl)corrole complex, Fe[Br8TPFPC](NO). The last complex, which proved amenable to single-crystal X-ray structure determination, exhibits the geometry parameters: Fe–N(O) 1.643(8) Å, N–O 1.158(9) ...

Magnetically induced probability currents in molecules are studied in relativistic theory. Spin–orbit coupling (SOC) enhances the curvature and gives rise to a previously unobserved current cusp in AuH or small bulge-like distortions in HgH2 at the proton positions. The origin of this curvature is magnetically induced spin-density arising from SOC in the relativistic description.

Psoriasis is a chronic inflammatory skin disease. The absence of microbial organisms as potential causal agents has given rise to the hypothesis that the inflammation is due to an autoimmune reaction. The defined inflamed areas of the skin lesions argue for an immunological disease with a local production of a causal antigen. Pso p27 is a protein generated in mast cells in psoriatic plaques, but ...