First-Principles Spectroscopies in Realistic Electrochemical Environments

Project Information

SPECTROCHEM

Grant agreement ID: 798532

DOI

10.3030/798532

Project terminated on 30 September 2019

EC signature date 27 February 2018

Start date 1 July 2018

End date 30 June 2020

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 175 419,60

EU contribution

€ 175 419,60

Coordinated by

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

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Publications

Peer reviewed articles (4)

Functional extrapolations to tame unbound anions in density-functional theory calculations

Author(s): Nattino, Francesco; Dupont, Céline; Marzari, Nicola; Andreussi, Oliviero
Published in: Journal of Chemical Theory and Computation, 2019, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b00552

Solvent-aware Interfaces in Continuum Solvation

Author(s): Andreussi, Oliviero; Hörmann, Nicolas Georg; Nattino, Francesco; Fisicaro, Giuseppe; Goedecker, Stefan; Marzari, Nicola
Published in: Journal of Chemical Theory and Computation, 2019, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b01174

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Author(s): Nattino, Francesco; Truscott, Matthew; Marzari, Nicola; Andreussi, Oliviero
Published in: The Journal of Chemical Physics, 2019, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5054588

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Author(s): Katayama, Yu; Nattino, Francesco; Giordano, Livia; Hwang, Jonathan; Rao, Reshma R.; Andreussi, Oliviero; Marzari, Nicola; Shao-Horn, Yang
Published in: The Journal of Physical Chemistry C, 2018, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b09598