Related papers: Ab initio Molecular Dynamics Study of D_2 Desorpti…
The process in which light is absorbed by an ensemble of molecules obeys the fundamental law of conservation of energy - the energy removed from the light resides in the molecular degrees of freedom. In the process of coherent emission from…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Attosecond dynamics of electron reflection from a thin film is studied based on a one-dimensional jellium model. Following the Eisenbud-Wigner-Smith concept, the reflection time delay $\Delta\tau_{\rm R}$ is calculated as the energy…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
The dynamics of the luminescence decay from germanium nanocrystals embedded in crystalline silicon has been studied for temperatures varied between 16 K and room temperature. At room temperature the characteristic decay time is of the order…
The d(e,e'p) cross section at a momentum transfer of 3.5 (GeV/c)^2 was measured over a kinematical range that made it possible to study this reaction for a set of fixed missing momenta as a function of the neutron recoil angle theta_nq and…
We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the…
Using an optical centrifuge to control molecular rotation in an extremely broad range of angular momenta, we study coherent rotational dynamics of nitrogen molecules in the presence of collisions. We cover the range of rotational quantum…
We investigate theoretically how cold atoms, including Bose-Einstein condensates, are scattered from, or absorbed by nanotubes with a view to analysing recent experiments. In particular we consider the role of potential strength, quantum…
Raman measurements performed on dense H2, D2 and H2+D2 in a wide pressure-temperature range reveal the presence of the {\Delta}J=0 rotational excitation. In the gas/fluid state this excitation has zero Raman shift, but in the solid, the…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…
The present work deals with the formal description of the response to neutrons of heteronuclear diatomic liquids, with special interest in the case of hydrogen deuteride as a possible candidate for the moderation process required in the…
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
The study of the evolution of the dynamics of a massive or massless particle shows that in special relativity theory, the energy is not conserved. From the law of evolution of the velocity over time of a particle subjected to a constant…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
The adsorbate dynamics during simultaneous action of desorption and lateral adsorbate diffusion is studied in a simple lattice-gas model by kinetic Monte Carlo simulations. It is found that the action of the coverage-conserving diffusion…
Studies of the abundances of deuterium in different astrophysical sites are of fundamental importance to answering the question about how much deuterium was produced during big bang nucleosynthesis and what fraction of it was destroyed…