Related papers: Isotope quantum effects in the metallization trans…
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…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
We present a first temperature dependence and kinetic isotope effect study on the reaction of C_2(a^3Pi_u) with methanol. The bimolecular rate constants for a series of methanol isotopomers have been measured as a function of temperature…
We present a model for the metal-insulator transition in 2D, observed in the recent years. Our starting point consists of two ingredients only, which are ubiquitous in the experiments: Coulomb interactions and weak disorder spin-orbit…
Isotope effects in reactions between Mg+ in the 3p 2P3/2 excited state and molecular hydrogen at thermal energies are studied through single reaction events. From only ~250 reactions with HD, the branching ratio between formation of MgD+…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
We refer to our recent calculations (Eur. Phys. J. B, \textbf{86}, 252 (2013)) of metallization pressure of the three-dimensional simple-cubic crystal of atomic hydrogen and study the effect on the crucial results concocting from…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
We give a brief review of modern theoretical understanding of the physics of QCD at finite temperature and density. We concentrate in particular on the properties of hadron gas at relatively small temperatures and discuss in details the…
We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…
H$_3$S is believed to the most possible high-temperature superconducting ($T_{\text{c}}$) phase of hydrogen sulfide at $\sim$200 GPa. It's isotope substitution of hydrogen (H) by deuterium (D), however, shows an anomalous $T_{\text{c}}$…
We investigate the role of the Coulomb interaction on the liquid-gas phase transition of nuclear matter with three different values of proton fraction ($Y_p$=0.5,0.3 and 0.1), relevant for heavy-ion physics as well as various astrophysical…
Using a functional-integral approach, we have determined the temperature below which cavitation in liquid helium is driven by thermally assisted quantum tunneling. For both helium isotopes, we have obtained the crossover temperature in the…
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, by means of Quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
The ionization of atomic hydrogen in intense laser fields is studied theoretically. The calculations were performed applying both quantummechanical and classical approaches. Treating the problem quantummechanically, the time dependent…
Using recent insights obtained in heavy fermion physics on the thermodynamic singularity structure associated with quantum phase transitions, we present here an experimental strategy to establish if the zero-temperature transition in the…