3 papers
cond-mat.mes-hall2023
Diversity of behavior after collisions of Sn and Si nanoparticles found using a new Density-Functional Tight-Binding model
Andrés Ruderman, M. B. Oviedo, S. A. Paz +1
We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the col…
physics.chem-ph2016
Molecular Dissociation in Presence of a Catalyst II: The bond breaking role of the transition from virtual to localized states
Andres Ruderman, Axel Dente, Elizabeth Santos +1
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that mol…
physics.chem-ph2015
Molecular dissociation in presence of catalysts: Interpreting bond breaking as a quantum dynamical phase transition
A. Ruderman, A. D. Dente, E. Santos +1
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transit…