3 papers
physics.chem-ph2026
Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions
Aqsa Shaikh, Lubos Mitas, P. Ganesh +1
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nucle…
cond-mat.mtrl-sci2025
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
Aqsa Shaikh, Omar Madany, Benjamin Kincaid +1
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). T…
cond-mat.mtrl-sci2025
A new generation of effective core potentials: Selected lanthanides and heavy elements II
Omar Madany, Benjamin Kincaid, Aqsa Shaikh +2
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy , , , and -block elements significant in materials science and chem…