35 citations · 69 across the 13 of their papers we have counts for
13 papers
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…
DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
Nathan London, Dil K. Limbu, Md Omar Faruque +2
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simul…
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.…
High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
Md Omar Faruque, Suchona Akter, Dil K. Limbu +3
Using a representative translational dimer model, high throughput calculations are implemented for fast screening of a total of 74 diacenaphtho-extended heterocycle (DAH) derivativ…