Related papers: Comparative study of Rare Gas-H$_2$ triatomic comp…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
An exactly separable version of the Bohr Hamiltonian which combines the $\gamma$-stable and $\gamma$-rigid axial vibration-rotation is used to describe the collective properties of few neutron rich transitional nuclei. The coupling between…
We discuss the structural properties and optical response of a small Na cluster inside rare gas (RG) matrices of Ne, Ar, or Kr atoms. The mixed systems are described with a hierarchical model, treating the cluster at a quantum mechanical…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
The recent discovery of superconductivity and magnetism in trilayer rhombohedral graphene (RG) establishes an ideal, untwisted platform to study strong correlation electronic phenomena. However, the correlated effects in multilayer RG have…
The dynamics of Rydberg states of atomic hydrogen illuminated by resonant elliptically polarized microwaves is investigated both semiclassically and quantum mechanically in a simplified two-dimensional model of an atom. Semiclassical…
We formulate a vibrationally resolved kinetics for molecular hydrogen and its cation in the primordial Universe chemistry. Formation, destruction and relaxation processes for each vibrational level are studied and included as chemical…
We simulate the collapse of a turbulent gas cloud with the particle-based code Gadget2. We choose two sub-clouds, formed by those particles located around the centers $\vec{r}_L$ and $\vec{r}_R$ and within the radii $r_L$ and $r_R$,…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
We investigate triatomic molecules that consist of two ground state atoms and a highly excited Rydberg atom, bound at large internuclear distances of thousands of \AA ngstroms. In the molecular state the Rydberg electron is in a…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Techniques for producing cold and ultracold molecules are enabling the study of chemical reactions and scattering at the quantum scattering limit, with only a few partial waves contributing to the incident channel, leading to the…
Transiting planets provide a unique opportunity to study the atmospheres of extra-solar planets. Radiative hydrodynamical models of the atmosphere provide a crucial link between the physical characteristics of the atmosphere and the…
We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$. The potential energy surfaces for the singlet and triplet states of the Li--C$_{2}^{-}$ and Rb--C$_{2}^{-}$ systems…
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
This article aims at clarifying the situation about astrophysical sources that might be observed with haloscope experiments sensitive to gravitational waves in the 1-10 GHz band. The GrAHal setup is taken as a benchmark. We follow a very…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…