35 citations · 69 across the 13 of their papers we have counts for
3 papers · 1 filter
Predictive quantum vibrational spectra through active learning 4G-NNPs
Md Omar Faruque, Dil K. Limbu, Nathan London +1
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern conden…
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
Dil K. Limbu, Sandip Bhusal, Diana M. Castaneda-Bagatella +1
Ring polymer surface hopping (RPSH) is a mixed quantum-classical dynamics method for incorporating nuclear quantum effects (NQEs) into nonadiabatic dynamics simulations via the ext…
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
Quadri O. Adewuyi, Suchona Akter, Md Omar Faruque +4
Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA…