72 citations · 400 across the 16 of their papers we have counts for
16 papers
Structure, stability and optical absorption spectra of small TiC clusters: a first-principles approach
Sergio Gámez-Valenzuela, Julio A. Alonso, Gonzalo Santoro +1
Titanium-carbide molecular clusters are thought to form in the circumstellar envelopes (CSEs) of carbon-rich Asymptotic Giant Branch stars (AGBs) but, to date, their detection has…
An Improved Descriptor of Cluster Stability. Application to Small Carbon Clusters
Jose I. Martinez, Julio A. Alonso
The mass spectra of gas-phase clusters in cluster beams have a rich structure where the relative heights of the peaks compared to peaks corresponding to clusters of neighbor sizes…
First-principles Structural and Electronic Characterization of Ordered SiO2 Nanowires
José I. Martínez, Federico Calle-Vallejo, Clifford M. Krowne +1
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, or…
Scattering of a proton with the Li4 cluster: non-adiabatic molecular dynamics description based on time-dependent density-functional theory
Alberto Castro, Miguel Isla, Jose I. Martinez +1
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li cluster. Th…
Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
Alberto Castro, M. A. L. Marques, Julio A. Alonso +2
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implement…
Can optical spectroscopy directly elucidate the ground state of C20?
Alberto Castro, M. A. L. Marques, Julio A. Alonso +3
The optical response of the lowest energy members of the C20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant…