Studies on clustering characteristics in aqueous solutions have increased considerably in
the past decades. Accurate knowledge of the clustering behavior of molecules or ions is the …

Solvation effects are essential for defining the shape of vibrational circular dichroism (VCD)
spectra. Several approaches have been proposed to include them into computational …

We applied the binary Quantum Cluster Equilibrium (bQCE) method to a number of
alkylammonium-based protic ionic liquids in order to predict boiling points, vaporization …

We present an updated version of Peacemaker, a software package for performing neat and
binary Quantum Cluster Equilibrium (QCE, bQCE) calculations. Peacemaker 2 has been …

In this work, we present a new theory to treat multicomponent liquids based on quantum-
chemically calculated clusters. The starting point is the binary quantum cluster equilibrium …

In the framework of the binary quantum cluster equilibrium theory, we introduce a cluster
approach to access activity coefficients of binary mixtures. This approach allows derivation …

Weighting methods applied to systems with many conformers have been broadly employed
to calculate thermodynamic properties, structural characteristics, and populations. To better …

The quantum cluster equilibrium method is applied to model binary systems of molecular
solvents. We minimize the computational effort as well as the experimental input and present …

The excess Gibbs-energy of a two-component liquid molecular mixture is modeled based on
discrete clusters of molecules. These clusters preserve the three-dimensional geometric …

Through this paper, the authors propose using the quantum cluster equilibrium (QCE) theory
to reinvestigate ammonia clusters in the liquid phase. The ammonia clusters from size …