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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…
Semi-empirical and Linear-Scaling DFT Methods to Characterize duplex DNA and G-quadruplexes in Presence of Interacting Small Molecules
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya +3
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. Howe…
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…
Bragg's Additivity Rule and Core and Bond model studied by real-time TDDFT electronic stopping simulations: the case of water vapor
Bin Gu, Daniel Muñoz-Santiburcio, Fabiana Da Pieve +3
The electronic stopping power () of water vapor (HO), hydrogen (H) and oxygen (O) gases for protons in a broad range of energies, centered in the Bragg peak, was c…
Structural and configurational properties of nanoconfined monolayer ice from first principles
Fabiano Corsetti, Paul Matthews, Emilio Artacho
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers o…
Optimal finite-range atomic basis sets for liquid water and ice
Fabiano Corsetti, M. -V. Fernández-Serra, José M. Soler +1
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such…