30 citations · 48 across the 8 of their papers we have counts for
8 papers
Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides
Panupol Untarabut, Narjes Jomaa, Sylvian Cadars +4
High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/stru…
Mapping the influence of symmetry breaking in structure-property relationships of ABO perovskites
Panupol Untarabut, Sylvian Cadars, Fabien Pascale +5
Perovskite oxides have emerged as an important class of material with promising energy applications owing to their compositional and structural flexibility, which enables stabiliza…
Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics
Fabien Mortier, Sylvian Cadars, Olivier Masson +5
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing rema…
Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses
Raghvender Raghvender, Assil Bouzid, Evgenii M. Roginskii +4
This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO)-(TeO) and ternary _{2}_{x}_{0.5}_{…
Atomic scale structure and dynamical properties of (TeO)-(NaO) glasses through first-principles modeling and XRD measurements
Firas Shuaib, Assil Bouzid, Remi Piotrowski +10
We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na cation diffusion inside (TeO)-(NaO) (x…
Structural properties of amorphous NaOCl electrolyte by first-principles and machine learning molecular dynamics
T. -L. Pham, M. Guerboub, S. D. Wansi Wendj +6
Solid-state electrolytes mark a significant leap forward in the field of electrochemical energy storage, offering improved safety and efficiency compared to conventional liquid ele…
Revisiting the Electrified Pt(111)/Water Interfaces through an Affordable Double-Reference ab-initio Approach
Jack Jon Hinsch, Assil Bouzid, Jordan Clive Barker +4
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computat…
Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
Assil Bouzid, Patrick Gono, Alfredo Pasquarello
The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias po…