107 citations · 116 across the 3 of their papers we have counts for
3 papers
Secondary finite-size effects and multi-barrier free energy landscapes in molecular simulations of hindered ion transport
Omar Khalifa, Brian A. Shoemaker, Amir Haji-Akbari
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms o…
Ideal Conductor Model: An analytical finite-size correction for non-equilibrium molecular dynamics simulations of ion transport through nanoporous membranes
Brian A Shoemaker, Tiago S Domingues, Amir Haji-Akbari
Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, a…
High-throughput screening of small-molecule adsorption in MOF
Pieremanuele Canepa, Calvin A. Arter, Eliot M. Conwill +4
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO…