38 citations · 72 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2019★ 34 cited
Blind search for complex chemical pathways using Harmonic Linear Discriminant Analysis
Valerio Rizzi, Dan Mendels, Emilia Sicilia +1
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Expe…
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…