Author

Aqsa Shaikh

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Preprint Sep 2026

Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions

Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum contributions. Here, we assess the performance of neural-network variational Monte Carlo (NN-VMC) based on the Psiformer ansatz f...

Aqsa Shaikh, L. Mitas, P. Ganesh et al. · 0 citations