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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…
Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio +3
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqu…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro, L. Genovese, O. Andreussi +2
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the pre…
Electrostatics of solvated systems in periodic boundary conditions
Oliviero Andreussi, Nicola Marzari
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history an…
Water on Pt(111): the importance of proton disorder
Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi +2
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be foun…