35 citations · 94 across the 7 of their papers we have counts for
4 papers · 1 filter
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…
EC-MOF/Phase-I: A computationally ready database of electrically conductive metal-organic frameworks with high-throughput structural and electronic properties
Zeyu Zhang, Dylan Valente, Yuliang Shi +3
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top…
Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks
David Dell'Angelo, Mohammad R. Momeni, Shaina Pearson +1
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications.…
Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions
Mohammad R. Momeni, Zeyu Zhang, David Dell'Angelo +1
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interf…