7 citations · 18 across the 9 of their papers we have counts for
9 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…
Real-time dynamics with bead-Fourier path integrals. II. Bead-Fourier RPMD
Nathan London, Mohammad R. Momeni
Feynman path integrals (PIs) have found many uses in approximate quantum dynamics methods that are able to efficiently calculate real-time quantum correlation functions. The PIs ty…
Real-time dynamics with bead-Fourier path integrals I: Bead-Fourier CMD
Nathan London, Mohammad R. Momeni
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed mat…
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…
Mechanism of Charge Transport in Mixed-Valence 2D Layered Hybrid Bronze Materials
Suchona Akter, Mohammad R. Momeni
Two-dimensional layered bronze (HB) materials are a new class of mixed-valence hybrid organic-inorganic metal oxides that demonstrate great potential as advanced functional materia…
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.…
Fine-tuning Microporosity of Crystalline Vanadomolybdate Frameworks for Selective Adsorptive Separation of Kr from Xe
Suchona Akter, Yong Li, Minbum Kim +4
Selective adsorptive capture and separation of chemically inert Kr and Xe noble gases with very low ppmv concentrations in air and industrial off-gases constitute an important tech…
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…