Nonlinear optics is a mature field characterized by a wealth of phenomena that are well
understood. The microscopic origins of these phenomena are known to be in the quantum …

Confined systems often exhibit unusual behavior regarding their structure, stability,
reactivity, bonding, interactions, and dynamics. Quantization is a direct consequence of …

With the recent advances in experimental attosecond science, theoretical predictions of
electron dynamics can now be validated against experiment. Time-dependent studies of the …

The accurate evaluation of molecular electric properties still constitutes a challenge for
density functional theory (DFT) methods. Moreover, some new issues appear, within this …

Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the
geometrical structure of molecules and molecular complexes. The analysis of experimental …

In this contribution, the effect of spatial confinement on the linear and nonlinear electrical
properties of LiF, LiH, HF and HCl is analyzed based on the results of ab initio quantum …

In this theoretical study we report on resonant and nonresonant electric-dipole (hyper)
polarizabilities of cyanoacetylene molecule confined by repulsive potentials of cylindrical …

In this Letter the impact of orbital compression on the energetic and electric properties as
well as cooperative effects in the hydrogen bonded systems was investigated. The model …

We report on the influence of spatial restriction on the static electric properties of two π-
electron molecules, namely carbonyl sulfide and chloroacetylene. A two-dimensional …

The influence of the spatial confinement on the electronic and vibrational contributions to
longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and …