Exploring the basic concepts for the design of CO2-philic molecules is important due to the
possibility for “green” chemistry in supercritical CO2 as substitute solvent systems. The …

The present account describes our efforts to understand the microscopic aspects of
condense phase phenomena, such as ion solvation in molecular liquids and charge carrier …

In this work, a computational study of molecular properties of small heterocyclic
intermolecular systems is presented. Fundamentally, the B3LYP/6-31G (d, p) and B3LYP/6 …

The goal of the work is to investigate intra-and intermolecular weak interactions and the
subtle interplay between them, including hydrogen and dispersion bonds stabilizing …

Cząsteczki są jedną z podstawowych form organizacji materii na poziomie mikroskopowym.
Wiązania kowalencyjne utrzymujące atomy w cząsteczce są stosunkowo silne, zapewniając …

Gas phase experimental and computational investigations are described for F−− H2 and the
halidemethane complexes and clusters, F−−(CH4) n and Cl−−(CH4) n. Vibrational …

Esta memoria de tesis expone el trabajo desarrollado sobre la fotodisociación ultravioleta
de diversos agregados de van der Waals con enlaces de hidrógeno. En concreto, se ha …

Part I of this work deals with dipole-bound anions of moderately and highly polar molecules.
High level electronic structure calculations are performed on nitrile, carbonate, and sulfite …