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A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equations of State (EOSs)…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
We investigate Monte Carlo simulation strategies for determining the effective ("depletion") potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
Magnesium (Mg) isotopic ratios offer valuable insights into stellar nucleosynthesis and Galactic chemical evolution, particularly in distinguishing contributions from supernovae and asymptotic giant branch (AGB) stars. These isotopes are…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Comparisons of Gibbs ensemble Monte Carlo simulations with experimental data for the cage occupancies in N2 clathrate hydrates are performed to assess the accuracy of such simulations, to refine the effective potentials employed, and to…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Variational Monte Carlo method is used to calculate ground state properties of $^4$He droplets, containing 70, 112, 168, 240, 330, and 728 particles. The resulting particle and kinetic energy densities are used as an input in the…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
Recent work applying multidimentional coherent electronic spectroscopy at dilute samples in the gas phase is reviewed. The development of refined phase-cycling approaches with improved sensitivity has opened-up new opportunities to probe…
Using a microscopic finite-cluster tight-binding model, we investigate the trend of the magnetic anisotropy energy as a function of the cluster size for an individual Mn impurity positioned in the vicinity of the (110) GaAs surface,We…
The magnetic properties of Mn-doped ZnO semi-conductor have been investigated using the Monte Carlo method within the Ising model. The temperature dependences of the spontaneous magnetization, specific heat and magnetic susceptibility have…
The study of inelastic scattering and multi-nucleon transfer reactions was performed by bombarding a $^{9}$Be target with a $^3$He beam at an incident energy of 30 MeV. Angular distributions for $^9$Be($^3$He,$^3$He)$^{9}$Be,…
The neutron halo structure of $^{6}$He and of $^{8}$He is studied in a microscopic three-body and five-body model, respectively. Various cluster arrangements are included to embody a variety of correlations between the clusters. The…
The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and did it emerge via core accretion? Using path integral Monte…
The magnetic properties of hole quantum dots in Ge are sensitive to their shape due to the interplay between strong spin-orbit coupling and confinement. We show that the split-off band, surrounding SiGe layers, and hole-hole interactions…