93 citations · 256 across the 6 of their papers we have counts for
4 papers · 1 filter
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…
New interaction potentials for alkaline earth silicate and borate glasses
Yueh-Ting Shih, Siddharth Sundararaman, Simona Ispas +1
Structure and properties of magnesium silicate and borate melts and glasses were investigated by using newly parameterized interaction potentials in molecular dynamics simulations…
New optimization scheme to obtain interaction potentials for oxide glasses
Siddharth Sundararaman, Liping Huang, Simona Ispas +1
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radia…