Incremental expansions have been used in the past to make electron correlation energies of
large molecules and solids accessible to a treatment with wavefunction-based quantum …

Reliable predictions of the behaviour of chemical systems are essential across many
industries, from nanoscale engineering over validation of advanced materials to nanotoxicity …

Due to the importance of both static and dynamical correlation in the bond formation, low-
dimensional beryllium systems constitute interesting case studies to test correlation …

We present an ab initio theoretical study of quasi one-dimensional beryllium chains, Be N,
from an electronic structure perspective for N= 3, 4,···, 12. In particular, linear and cyclic …

The method of increments (MoI) allows one to successfully calculate cohesive energies of
bulk materials with high accuracy, but it encounters difficulties when calculating dissociation …

Understanding electron correlation is crucial for developing new concepts in electronic
structure theory, especially for strongly correlated electrons. We compare and apply two …

Water clusters are found in biological systems, are integral parts of many crystals, and play
an important role in atmospheric chemistry. Over the past two decades, much experimental …

The aim of ab initio quantum chemistry is the description of chemical issues by
computational methods, based on quantum mechanics. In many cases it is sufficient to solve …

The Incremental Scheme - From Method Development to Applications in Chemistry Page 1 The
Incremental Scheme From Method Development to Applications in Chemistry Von der Fakultät …

Gegenstand dieser Arbeit ist die theoretische Untersuchung molekularer Systeme, deren
Struktur maßgeblich durch schwache nichtkovalente Wechselwirkungen bedingt ist. Dies …