2.1k citations
- IkerbasqueES292 papers
- Donostia International Physics CenterES157 papers
- University of the Basque CountryES103 papers
- Material Physics CenterES95 papers
- University of CambridgeGB50 papers
- Centre National de la Recherche ScientifiqueFR42 papers
- Universidade de Santiago de CompostelaES21 papers
- Universidad de ZaragozaES20 papers
- Institut Català de Nanociència i NanotecnologiaES18 papers
- Italian Institute of TechnologyIT18 papers
- Universidad Autónoma de MadridES18 papers
- Freie Universität BerlinDE17 papers
9 papers · 1 filter
Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes
Daniel Muñoz-Santiburcio
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical P…
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…
Metal-Organic Superlattices Induced by Long-Range Repulsive Interactions on a Metal Surface
Zechao Yang, Christian Lotze, Katharina J. Franke +1
Chains of Na atoms and dicyanovinyl-quinquethiophene (DCV5T-Me2) molecules with ionic bonds form a superlattice on Au(111). Through a detailed analysis of the interchain distances…
Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
Adrienn Ruzsinszky, Niraj K. Nepal, J. M. Pitarke +1
According to time-dependent density functional theory, the exact exchange-correlation kernel f(n, q, ) determines not only the ground-state energy but also the excited-st…