Christoph R. Jacob

TL;DR: In this article, a combined experimental and theoretical study of small gold cluster anions is performed, where the experimental effort consists of ion mobility measurements that lead to the assignment of the collision cross sections for the different cluster sizes at room temperature and the theoretical study is based on abomolecular dynamics calculations with the goal to find energetically favorable candidate structures.

TL;DR: Subsystem density functional theory (subsystem DFT) as mentioned in this paper is a powerful alternative to Kohn-Sham DFT for quantum chemical calculations of complex systems, which exploits the idea of representing the total electron density as a sum of subsystem densities.

TL;DR: In this paper, a method for numerical calculation of accurate references for the kinetic energy component of the embedding potential is presented. But the method is limited to a set of model systems, where the subsystems are connected by hydrogen bonds of various strength.

TL;DR: In this paper, a review of quantum-chemical approaches for modeling the electronic excitation phenomena underlying many important chemical, biological, and technological processes is presented, using a formulation based on the formally exact frozen-density embedding theory as their starting point.

TL;DR: DIRAC allows for the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding model, and the frozen density embedding models.