most citedA new generation of effective core potentials: Selected lanthanides and heavy elements II

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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…