Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential von Bouzid, Assil, Pasquarello, Alfredo

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Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling von Kundu, Dipan, Oberholzer, Pascal, Glaros, Christos, Bouzid, Assil, Tervoort, Elena, Pasquarello, Alfredo, Niederberger, Markus

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Multikernel similarity‐based clustering of amorphous systems and machine‐learned interatomic potentials by active learning von Shuaib, Firas, Ori, Guido, Thomas, Philippe, Masson, Olivier, Bouzid, Assil

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Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β‐Ga2O3 von Bouzid, Assil, Pasquarello, Alfredo

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Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics von Bouzid, Assil, Gono, Patrick, Pasquarello, Alfredo

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Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics von Bouzid, Assil, Pasquarello, Alfredo

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Downshift of the Ni d band center over Ni nanoparticles in situ confined within an amorphous silicon nitride matrix von Asakuma, Norifumi, Tada, Shotaro, Tamura, Tomoyuki, Kawaguchi, Erika, Honda, Sawao, Asaka, Toru, Bouzid, Assil, Bernard, Samuel, Iwamoto, Yuji

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Short range order and network connectivity in amorphous AsTe3: a first principles, machine learning, and XRD study von Delaizir, Gaelle, Piarristeguy, Andrea, Pradel, Annie, Masson, Olivier, Bouzid, Assil

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Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5 von Guerboub, Mohammed, Wansi Wendji, Steve Dave, Massobrio, Carlo, Bouzid, Assil, Boero, Mauro, Ori, Guido, Martin, Evelyne

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Calcium ion conduction anisotropy of b-axis-aligned CaAl4O7 polycrystal von Fukuda, Koichiro, Nakajima, Fumiya, Urushihara, Daisuke, Asaka, Toru, Suzuki, Tohru S., Berghout, Abid, Bouzid, Assil, Masson, Olivier, Thomas, Philippe

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Unveiling the structure and ion dynamics of amorphous Na3−xOHxCl antiperovskite electrolytes by first-principles molecular dynamics von Tan-Lien, Pham, Guerboub, Mohammed, Assil Bouzid, Boero, Mauro, Massobrio, Carlo, Young-Han, Shin, Ori, Guido

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Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2 von Lampin, Evelyne, Bouzid, Assil, Ori, Guido, Boero, Mauro, Massobrio, Carlo

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Ab Initio Study of the Raman Spectra of Amorphous Oxides: Insights into the Boson Peak Nature in Glassy TeO2 von Roginskii, Evgenii M., Raghvender, Raghvender, Noguera, Olivier, Thomas, Philippe, Masson, Olivier, Bouzid, Assil

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Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study von Bouzid, Assil, Le Roux, Sébastien, Ori, Guido, Boero, Mauro, Massobrio, Carlo

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Navigating Alkaline Hydrogen Evolution Reaction Descriptors for Electrocatalyst Design von Ogunkunle, Samuel Akinlolu, Mortier, Fabien, Bouzid, Assil, Hinsch, Jack Jon, Zhang, Lei, Wu, Zhenzhen, Bernard, Samuel, Zhu, Yong, Wang, Yun

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First-principles thermal transport in amorphous Ge2Sb2Te5 at the nanoscale von Thuy-Quynh Duong, Bouzid, Assil, Massobrio, Carlo, Ori, Guido, Boero, Mauro, Martin, Evelyne

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Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects von Le Roux, Sébastien, Bouzid, Assil, Kim, Kye Yeop, Han, Seungwu, Zeidler, Anita, Salmon, Philip S., Massobrio, Carlo

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An enhanced core-shell interatomic potential for Te-O based oxides von Torzuoli, Lyna, Bouzid, Assil, Thomas, Philippe, Masson, Olivier

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Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles von Sakhraoui, Taoufik, Bouzid, Assil

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Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof von Oberholzer, Pascal, Tervoort, Elena, Bouzid, Assil, Pasquarello, Alfredo, Kundu, Dipan

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