177 citations · 211 across the 3 of their papers we have counts for
4 papers
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Satyanarayana Bonakala, Mohammad Wahiduzzaman, Taku Watanabe +2
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force F…
Decoding local framework dynamics in the ultra-small pore MOF MIL-120(Al) CO2 sorbent with Machine Learned Potentials
Dong Fan, Felipe Lopes Oliveira, Mohammad Wahiduzzaman +1
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, e…
Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects
Mohammad Wahiduzzaman, Christian F. J. Walther, Thomas Heine
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid…
Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
Mahdi Ghorbani-Asl, Nourdine Zibouche, Mohammad Wahiduzzaman +3
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial stra…