138 citations · 1.1k across the 40 of their papers we have counts for
4 papers · 1 filter
Molecular hydrogen in silicon: A path-integral simulation
Carlos P. Herrero, Rafael Ramirez
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were…
Vibrational properties and diffusion of hydrogen on graphene
Carlos P. Herrero, Rafael Ramirez
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point de…
Isotope effects on the lattice parameter of cubic SiC
Carlos P. Herrero, Rafael Ramirez, Manuel Cardona
Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope…
Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
Carl McBride, Carlos Vega, Eva G. Noya +2
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for…