A comprehensive DFT investigation of bulk and low‐index surfaces of ZrO2 polymorphs C Ricca, A Ringuedé, M Cassir, C Adamo, F Labat
Journal of computational chemistry 36 (1), 9-21, 2015
76 2015 Self-consistent C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical review research 2 (2), 023313, 2020
71 2020 B, N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations C Ricca, F Labat, C Zavala, N Russo, C Adamo, G Merino, E Sicilia
Journal of computational chemistry 39 (11), 637-647, 2018
47 2018 Self-consistent site-dependent DFT+ C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical Review B 99 (9), 094102, 2019
45 2019 Oxidation of ethylbenzene to acetophenone with N-doped graphene: insight from theory C Ricca, F Labat, N Russo, C Adamo, E Sicilia
The Journal of Physical Chemistry C 118 (23), 12275-12284, 2014
37 2014 Unraveling the Charge State of Oxygen Vacancies in ZrO2–x on the Basis of Synergistic Computational and Experimental Evidence C Imparato, M Fantauzzi, C Passiu, I Rea, C Ricca, U Aschauer, ...
The Journal of Physical Chemistry C 123 (18), 11581-11590, 2019
36 2019 Revealing the properties of the cubic ZrO 2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y 2 O 3 C Ricca, A Ringuedé, M Cassir, C Adamo, F Labat
RSC advances 5 (18), 13941-13951, 2015
30 2015 Conduction mechanisms in oxide–carbonate electrolytes for SOFC: highlighting the role of the interface from first-principles modeling C Ricca, A Ringuedé, M Cassir, C Adamo, F Labat
The Journal of Physical Chemistry C 122 (18), 10067-10077, 2018
25 2018 Molecular dynamics simulations of a lithium/sodium carbonate mixture A Ottochian, C Ricca, F Labat, C Adamo
Journal of molecular modeling 22, 1-8, 2016
22 2016 Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface … C Ricca, A Ringuedé, M Cassir, C Adamo, F Labat
Surface Science 647, 66-77, 2016
18 2016 Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in C Ricca, L Grad, M Hengsberger, J Osterwalder, U Aschauer
Physical Review Research 3 (4), 043219, 2021
11 2021 A first combined electrochemical and modelling strategy on composite carbonate/oxide electrolytes for hybrid fuel cells C Ricca, V Albin, F Labat, C Adamo, M Cassir, A Ringuedé
International Journal of Hydrogen Energy 41 (41), 18778-18787, 2016
11 2016 Modeling composite electrolytes for low-temperature solid oxide fuel cell application: structural, vibrational and electronic features of carbonate–oxide interfaces C Ricca, A Grishin, A Ringuedé, M Cassir, C Adamo, F Labat
Journal of materials chemistry A 4 (44), 17473-17482, 2016
11 * 2016 Hybrid Fuel Cells with Carbonate/Oxide Composite Electrolytes: An Electrochemical and Theoretical Insight C Ricca, B Medina-Lott, V Albin, F Labat, C Adamo, M Hinojosa, M Cassir, ...
ECS Transactions 68 (1), 2597, 2015
8 2015 Defect Formation and Diffusion on the (001) Surface of LiKCO3 for Fuel Cell Applications: Insight from Hybrid DFT C Ricca, A Ringuedé, M Cassir, A Ottochian, C Adamo, F Labat
The Journal of Physical Chemistry C 120 (24), 12941-12951, 2016
7 2016 Local polarization in oxygen-deficient C Ricca, N Niederhauser, U Aschauer
Physical Review Research 2 (4), 042040, 2020
6 2020 Mechanisms for point defect-induced functionality in complex perovskite oxides C Ricca, U Aschauer
Applied Physics A 128 (12), 1083, 2022
5 2022 Ferroelectricity promoted by cation/anion divacancies in SrMnO 3 C Ricca, D Berkowitz, U Aschauer
Journal of Materials Chemistry C 9 (38), 13321-13330, 2021
4 2021 Interplay between polarization, strain, and defect pairs in Fe-doped C Ricca, U Aschauer
Physical Review Research 3 (3), 033237, 2021
3 2021 Conversion of La 2 Ti 2 O 7 to LaTiO 2 N via ammonolysis: a first-principles investigation C Ricca, T Blandenier, V Werner, X Wang, S Pokrant, U Aschauer
Physical Chemistry Chemical Physics 25 (30), 20575-20584, 2023
2 2023 
carlo adamoENSCP - Chimie ParistechEmail verificata su chimie-paristech.fr
