197 citations · 971 across the 30 of their papers we have counts for
30 papers
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…
Investigating the Electronic Structure of Prospective Water-splitting Oxide BaCeMnO Before and After Thermal Reduction
Subhayan Roychoudhury, Sarah Shulda, Anuj Goyal +8
BaCeMnO (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for applicati…
Excitonic effects in X-ray absorption spectra of fluoride salts and their surfaces
Ana Sanz-Matias, Subhayan Roychoudhury, Xuefei Feng +5
Operando X-ray absorption spectroscopy (XAS) can probe the electrode-electrolyte interface with single-digit nanometer depth resolution and offers a wealth of insight into the evol…
Efficient core-excited state orbital perspective on calculating X-ray absorption transitions in determinant framework
Subhayan Roychoudhury, David Prendergast
X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various electronic properties…
CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering
Subhayan Roychoudhury, David Prendergast
Resonant Inelastic X-ray Scattering (RIXS), which probes the occupied and unoccupied electronic subspaces in an interrelated fashion, is one of the most detailed, complex and infor…