35 citations · 94 across the 7 of their papers we have counts for
7 papers
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…
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…
Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
Dil K. Limbu, Farnaz A. Shakib
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling…
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…
Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation
Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme…