Although there is a long history behind the idea of chemical structure, this is a key concept
that continues to challenge chemists. Chemical structure is fundamental to understanding …

Alongside the evolution of density functional theory into a new era led by the dispersion‐
corrected hybrid density functional theory approaches, formulation of a new generation of …

Gold (I) metal complexes are finding increasing applications as therapeutic agents against a
variety of diseases. As their potential use as effective metallodrugs is continuously …

We present a generalization of the transition state search using chemical dynamics
simulations (TSSCDS) methodology (discussed in a previous study) which allows the …

Coronene is one of the basic polycyclic aromatic hydrocarbons (PAHs) used to test the
reliabilty of a multidimensional potential energy surface (PES) and to assess its influence on …

Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H2,
have been computed by means of high level electronic structure calculations. Binding …

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 …

Research on the development of theoretical methodologies for modeling noncovalent
interactions governing the adsorption of polycyclic aromatic hydrocarbons (PAHs) on …

The structural characterization of clusters or nanoparticles is essential to rationalize their
size and composition-dependent properties. As experiments alone could not provide …

Microsolvation constitutes the first step in the formation of cluster structures of molecules that
surround a solute in the bulk and it allows for a deep insight into the relationship between …