Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in
the study of structural, thermal properties of matter in different phases. Normally, the atomic …

The tribological behavior of femtosecond laser-textured leaded brass samples under five
surface roughness and four lubrication conditions were studied. The results have shown that …

The role played by electronic and phononic excitations in the femtosecond laser induced
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …

The photoinduced desorption and oxidation of CO on Ru (0001) is simulated using ab initio
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …

We study the strong coverage dependence of the femtosecond laser-induced desorption of
CO from Pd (111) using molecular dynamics simulations that consistently include the effect …

Femtosecond laser-induced dynamics of molecules on metal surfaces can be seamlessly
simulated with all nuclear degrees of freedom using ab initio molecular dynamics with …

CO oxidation on Ru (0001) is a long-standing example of a reaction that, being thermally
forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its …

Modeling the ultrafast photoinduced dynamics and reactivity of adsorbates on metals
requires including the effect of the laser-excited electrons and, in many cases, also the effect …

A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal
surfaces. The charge-transfer character of such dynamics is exploited to construct an …