13 citations · 17 across the 4 of their papers we have counts for
4 papers
Practical Considerations for Finite Concentrations Molecular Dynamics Simulations
Xiaoxu Ruan, Fabrice Roncoroni, David Prendergast +1
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) e…
Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
Fabrice Roncoroni, Abrar Faiyad, Yichen Li +3
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free…
Ca-dimers, solvent layering, and dominant electrochemically active species in Ca(BH) in THF
Ana Sanz Matias, Fabrice Roncoroni, Siddharth Sundararaman +1
Divalent ions, such as Mg, Ca, and Zn, are being considered as competitive, safe, and earth-abundant alternatives to Li-ion electrochemistry. However, the challenge remains to matc…
Unsupervised learning of representative local atomic arrangements in molecular dynamics data
Fabrice Roncoroni, Ana Sanz-Matias, Siddharth Sundararaman +1
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpreta…