Functional extrapolations to tame unbound anions in density-functional theory calculations
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Autori:
Nattino, Francesco; Dupont, Céline; Marzari, Nicola; Andreussi, Oliviero
Pubblicato in:
Journal of Chemical Theory and Computation, 2019, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.9b00552
Solvent-aware Interfaces in Continuum Solvation
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Autori:
Andreussi, Oliviero; Hörmann, Nicolas Georg; Nattino, Francesco; Fisicaro, Giuseppe; Goedecker, Stefan; Marzari, Nicola
Pubblicato in:
Journal of Chemical Theory and Computation, 2019, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.8b01174
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
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Autori:
Nattino, Francesco; Truscott, Matthew; Marzari, Nicola; Andreussi, Oliviero
Pubblicato in:
The Journal of Chemical Physics, 2019, ISSN 0021-9606
Editore:
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
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Autori:
Katayama, Yu; Nattino, Francesco; Giordano, Livia; Hwang, Jonathan; Rao, Reshma R.; Andreussi, Oliviero; Marzari, Nicola; Shao-Horn, Yang
Pubblicato in:
The Journal of Physical Chemistry C, 2018, ISSN 1932-7447
Editore:
American Chemical Society
DOI:
10.1021/acs.jpcc.8b09598
