Organic cathode for aqueous Zn-ion batteries: taming a unique phase evolution toward stable electrochemical cycling D Kundu, P Oberholzer, C Glaros, A Bouzid, E Tervoort, A Pasquarello, ...
Chemistry of materials 30 (11), 3874-3881, 2018
443 2018 Oxide versus nonoxide cathode materials for aqueous Zn batteries: an insight into the charge storage mechanism and consequences thereof P Oberholzer, E Tervoort, A Bouzid, A Pasquarello, D Kundu
ACS applied materials & interfaces 11 (1), 674-682, 2018
266 2018 Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential A Bouzid, A Pasquarello
The journal of physical chemistry letters 9 (8), 1880-1884, 2018
96 2018 Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy A Bouzid, C Massobrio, M Boero, G Ori, K Sykina, E Furet
Physical Review B 92 (13), 134208, 2015
54 2015 First-principles molecular dynamics study of glassy GeS M Celino, S Le Roux, G Ori, B Coasne, A Bouzid, M Boero, C Massobrio
Physical Review B—Condensed Matter and Materials Physics 88 (17), 174201, 2013
45 2013 Thermal conductivity of glassy GeTe 4 by first-principles molecular dynamics A Bouzid, H Zaoui, PL Palla, G Ori, M Boero, C Massobrio, F Cleri, ...
Physical Chemistry Chemical Physics 19 (15), 9729-9732, 2017
42 2017 Structural properties of glassy Ge S Le Roux, A Bouzid, M Boero, C Massobrio
Physical Review B—Condensed Matter and Materials Physics 86 (22), 224201, 2012
42 2012 Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study A Bouzid, S Le Roux, G Ori, M Boero, C Massobrio
The Journal of chemical physics 143 (3), 2015
41 2015 Redox levels through constant Fermi-level ab initio molecular dynamics A Bouzid, A Pasquarello
Journal of chemical theory and computation 13 (4), 1769-1777, 2017
35 2017 Density-driven defect-mediated network collapse of K Wezka, A Bouzid, KJ Pizzey, PS Salmon, A Zeidler, S Klotz, HE Fischer, ...
Physical Review B 90 (5), 054206, 2014
35 2014 Atomic-scale structure of the glassy A Bouzid, G Ori, M Boero, E Lampin, C Massobrio
Physical Review B 96 (22), 224204, 2017
32 2017 Evaluating the critical roles of precursor nature and water content when tailoring magnetic nanoparticles for specific applications G Cotin, C Kiefer, F Perton, M Boero, B Ozdamar, A Bouzid, G Ori, ...
ACS Applied Nano Materials 1 (8), 4306-4316, 2018
31 2018 Note: Accounting for pressure effects on the calculated equilibrium structure of glassy GeSe2 A Bouzid, C Massobrio
The Journal of chemical physics 137 (4), 2012
31 2012 Reaction pathway of oxygen evolution on Pt (1 1 1) revealed through constant Fermi level molecular dynamics A Bouzid, P Gono, A Pasquarello
Journal of Catalysis 375, 135-139, 2019
29 2019 Pressure-induced structural changes in the network-forming isostatic glass A Bouzid, KJ Pizzey, A Zeidler, G Ori, M Boero, C Massobrio, S Klotz, ...
Physical Review B 93 (1), 014202, 2016
28 2016 The structure of liquid GeSe revisited: A first principles molecular dynamics study S Le Roux, A Bouzid, M Boero, C Massobrio
The Journal of chemical physics 138 (17), 2013
28 2013 First-principles study of amorphous Ga 4 Sb 6 Te 3 phase-change alloys A Bouzid, S Gabardi, C Massobrio, M Boero, M Bernasconi
Physical Review B 91 (18), 184201, 2015
26 2015 On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4 É Martin, PL Palla, F Cleri, A Bouzid, G Ori, S Le Roux, M Boero, ...
Journal of Non-Crystalline Solids 498, 190-193, 2018
23 2018 Surface of glassy G Ori, C Massobrio, A Bouzid, M Boero, B Coasne
Physical Review B 90 (4), 045423, 2014
22 2014 2023 Roadmap on molecular modelling of electrochemical energy materials C Zhang, J Cheng, Y Chen, MKY Chan, Q Cai, RP Carvalho, ...
Journal of Physics: Energy 5 (4), 041501, 2023
20 2023 
Carlo MassobrioICubeVerifisert e-postadresse på cnrs.fr
