Corrigendum to “First principles calculations of pressure dependent yielding in solute strengthened aluminium alloys” [Comput. Mater. Sci. 184 (2020) 109902]

Frafjord, Jonas; Ringdalen, Inga Gudem; Hopperstad, Odd Sture; Holmestad, Randi; Friis, Jesper

doi:10.1016/j.commatsci.2020.110212

Cited by 1 publication

(1 citation statement)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…After considering three commonly used density functionals, i.e., B3LYP‐D3, MO6‐2X, and ωB97X‐D, B3LYP‐D3 was employed for most of the calculations. A detailed description of the computational aspects is provided in the Supporting Information [54–56] . The binding energies were estimated to be 40.3 kJ mol −1 and 39.7 kJ mol −1 for CO bound to the metal center in Mg 2 (DOBDC) and Co 2 (DOBDC), and the corresponding Mg−CO and Co−CO bond lengths were estimated to be 2.54 and 2.27 Å, respectively (Figure 2 and Table S2).…”

Section: Resultsmentioning

confidence: 99%

A Metal‐Organic Framework (MOF)‐Based Multifunctional Cargo Vehicle for Reactive‐Gas Delivery and Catalysis

et al. 2022

View full text Add to dashboard Cite

The efficient delivery of reactive and toxic gaseous reagents to organic reactions was studied using metal‐organic frameworks (MOFs). The simultaneous cargo vehicle and catalytic capabilities of several MOFs were probed for the first time using the examples of aromatization, aminocarbonylation, and carbonylative Suzuki–Miyaura coupling reactions. These reactions highlight that MOFs can serve a dual role as a gas cargo vehicle and a catalyst, leading to product formation with yields similar to reactions employing pure gases. Furthermore, the MOFs can be recycled without sacrificing product yield, while simultaneously maintaining crystallinity. The reported findings were supported crystallographically and spectroscopically (e.g., diffuse reflectance infrared Fourier transform spectroscopy), foreshadowing a pathway for the development of multifunctional MOF‐based reagent‐catalyst cargo vessels for reactive gas reagents as an attractive alternative to the use of toxic pure gases or gas generators.

show abstract

Section: Resultsmentioning

confidence: 99%