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34 papers · 1 filter
Molecular Vibration Explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy
Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland +1
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths…
Local orbital formulation of the Floquet theory of projectile electronic stopping
Marjan Famili, Nicolò Forcellini, Emilio Artacho
A recently proposed theoretical framework for the description of electronic quantum friction for constant-velocity nuclear projectiles traversing periodic crystals is here implemen…
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…
Aza-Triangulene: On-Surface Synthesis, Electronic and Magnetic Properties
Tao Wang, Alejandro Berdonces-Layunta, Niklas Friedrich +7
Nitrogen heteroatom doping into a triangulene molecule allows tuning its magnetic state. However, the synthesis of the nitrogen-doped triangulene (aza-triangulene) has been challen…
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…
Yu-Shiba-Rusinov states in 2D superconductors with arbitrary Fermi contours
Jon Ortuzar, Stefano Trivini, Miguel Alvarado +5
Magnetic impurities on a superconductor induce sub-gap Yu-Shiba-Rusinov (YSR) bound states, localized at the impurity site and fading away from it for distances up to several nanom…