The evolution of star-forming regions and their thermal balance are strongly influenced by
their chemical composition, which, in turn, is determined by the physicochemical processes …

We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …

The physics and chemistry of plasma–surface interaction is a broad domain relevant to
various applications and several natural processes, including plasma etching for …

The adsorption of a series of atoms and small molecules and radicals (H, C, N, O, NH, OH,
H2O, CH3, and NH3) on hexagonal crystalline and amorphous ice clusters were obtained …

Ring-enlargement reactions can provide a fast route towards the formation of six-membered
single-ring or polycyclic aromatic hydrocarbons (PAHs). To investigate the participation of …

Forsterite is a primary constituent of interstellar dust and planetary systems. It is believed to
originate from the outflows of oxygen-rich stars and undergo further processing within the …

Context. The UV photoreactivity of polycyclic aromatic hydrocarbons (PAHs) in porous
amorphous solid water has long been known to form both oxygenated photoproducts and …

In dense interstellar environments, Polycyclic Aromatic Hydrocarbons (PAHs) are likely to
condense onto or integrate into water ice mantles covering dust grains. Understanding the …

The interest in polycyclic aromatic hydrocarbons (PAH) spans numerous fields, and infrared
(IR) spectroscopy is usually the method of choice to disentangle their molecular structure. In …

This review is dedicated to the application of the self-consistent-charge density-functional-
based tight-binding (SCC-DFTB) approach to describe the structures, energetics …