38 citations · 39 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2018★ 38 cited
The onset of dehydrogenation in solid Ammonia Borane, an ab-initio metadynamics study
Valerio Rizzi, Daniela Polino, Emilia Sicilia +2
The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane () has attracted great interest a…
physics.chem-ph2004
About the Mulliken Electronegativity in DFT
Mihai V. Putz, Nino Russo, Emilia Sicilia
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing e…
physics.chem-ph2003★ 1 cited
Electronegativity Scale from Path Integral Formulation
Mihai V. Putz, Nino Russo
In the framework of the density functional theory a new electronegativity formulation via the Feynman-Kleinert path integral formalism in the markovian limit is proposed. The compu…