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physics.chem-ph2025
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…
physics.chem-ph2025
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…
physics.chem-ph2024
h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
Dil K. Limbu, Nathan London, Md Omar Faruque +1
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task.…