In 1913 Debye devised a relaxation model for application to the dielectric properties of water
and alcohols. These hydrogen-bonded liquids continue to be studied extensively because …

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 …

We present a novel cluster analysis implemented in our open-source software TRAVIS and
its application to realistic and complex chemical systems. The underlying algorithm is …

Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures,
interaction energies and vibrational frequencies of a set of 93 methanol–water clusters of …

In this work, we present an altered partition function that leads to an improved calculation of
the enthalpy and entropy of vaporization in the framework of quantum cluster equilibrium …

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 …

Methanol-chloroform solutions with different mixing ratios were studied using vibrational
(ATR FTIR and Raman) spectroscopy. Obtained spectra were analyzed by different …

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 …

The liquid phase of ethanol in pure and in non-polar solvents was studied at room
temperature using Fourier transform infrared (FT-IR) and 1 H nuclear magnetic resonance …

The established quantum cluster equilibrium (QCE) approach is refined and applied to N-
methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative …