The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

Studying metal ion solvation, especially hydration, in the gas phase has developed into a
field that is dominated by a tight interaction between experiment and theory. Since the …

The aim of this book is to provide a general introduction into the science behind non-
covalent interactions and molecular complexes using some important experimental and …

Infrared photodissociation spectroscopy is reported for mass-selected H+ (H2O) n
complexes and their deuterated analogues with and without argon “tagging.” H+ (H2O) n Ar …

The gas-phase structures of protonated and alkali metal cationized arginine (Arg) and
arginine methyl ester (ArgOMe) are investigated with infrared spectroscopy and ab initio …

The way in which a three-dimensional network of water molecules accommodates an
excess proton is hard to discern from the broad vibrational spectra of dilute acids. The …

Cluster, as the aggregate of a few to thousands of atoms or molecules, bridges the
microscopic world of atoms and molecules and the macroscopic world of condensed …

The properties of hydrogen ions in aqueous solution are governed by the ability of water to
incorporate ions in a dynamical hydrogen bond network, characterized by a structural …

A large ionic water cluster H (H2O) 28+, consisting of a water shell (H2O) 26 and an
encaged species H (H2O) 2+ as a center core, was trapped in the well-modulated cavity of a …

The ab initio atom-centered density-matrix propagation approach and the multistate
empirical valence bond method have been employed to study the structure, dynamics, and …