318 citations · 319 across the 3 of their papers we have counts for
6 papers
Operando XANES from first-principles and its application to iridium oxide
Francesco Nattino, Nicola Marzari
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from t…
Temperature-Dependent Lifetimes of Low-Frequency Adsorbate Modes from Non-Equilibrium Molecular Dynamics Simulations
Francesco Nattino, Jörg Meyer
We present calculations on the damping of a low-frequency adsorbate mode on a metal surface, namely the frustrated translation of Na on Cu(100). For the first time, vibrational lif…
Functional extrapolations to tame unbound anions in density-functional theory calculations
Francesco Nattino, Céline Dupont, Nicola Marzari +1
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by us…
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
Yu Katayama, Francesco Nattino, Livia Giordano +5
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for st…
Solvent-aware Interfaces in Continuum Solvation
Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino +3
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in comp…
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
Francesco Nattino, Matthew Truscott, Nicola Marzari +1
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity o…