152 citations · 972 across the 28 of their papers we have counts for
28 papers
Excess Electron Localization in Solvated DNA Bases
Maeve Smyth, Jorge Kohanoff
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clust…
Electronic-mediated nuclear stopping power in proton irradiated water ice
Daniel Muñoz-Santiburcio, Jorge Kohanoff, Emilio Artacho
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic…
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
Johannes L. Teunissen, Thomas Jarrin, Nicolas Richard +6
Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of mate…
Nonlinear electronic stopping of negatively-charged particles in liquid water
Natalia E. Koval, Fabiana Da Pieve, Bin Gu +3
We present real-time time-dependent density-functional-theory calculations of the electronic stopping power for negative and positive projectiles (electrons, protons, antiprotons a…
Thermoelectric properties of cement composite analogues from first principles calculations
Esther Orisakwe, Conrad Johnston, Ruchita Jani +8
Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as a result, excess carbon emissions. While heat is lost directly in colder mont…
Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
Natalia E. Koval, Peter Koval, Fabiana Da Pieve +3
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biologic…