The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The ease of separation, simple regeneration, and the usually high stability of solid catalysts
facilitating continuous production processes have stimulated the development of …

A robust, efficient, dynamic, and automated nudged elastic band (AutoNEB) algorithm to
effectively locate transition states is presented. The strength of the algorithm is its ability to …

Elementary steps in enantioselective heterogeneous catalysis take place on the catalyst
surface and the targeted synthesis of a desired enantiomer requires the implantation of …

Conspectus The modification of heterogeneous catalysts through the chemisorption of chiral
molecules is a method to create catalytic sites for enantioselective surface reactions. The …

We present a mechanistic study on the formation and real-space distribution of
acetophenone dimers on the H-containing Pt (111) surface. Their geometric configuration …

The adsorption, diffusion, and dissociation of pyridine, C 5 H 5 N, on Pt (111) are
investigated with van der Waals-corrected density functional theory. An elaborate search for …

It is a significant challenge to relate ligand-assisted bond activation on metal surfaces to
specific adsorption and intermolecular binding structures. To address this objective, we …

The adsorption from solution onto a Pt surface of 1-(1-naphthyl) ethylamine (1-NEA), a chiral
modifier used to introduce enantioselectivity in catalytic hydrogenation reactions, as well as …

A mechanistic study on interaction of a chiral modifier–(R)-(+)-1-(1-naphthylethylamine)(R-
NEA)–with a single crystalline Pt (111) surface is reported. The details of the adsorption …