CageCavityCalc (C3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages
V Martí-Centelles, TK Piskorz… - Journal of Chemical …, 2024 - ACS Publications
Organic (porous) and metal–organic cages are promising biomimetic platforms with diverse
applications spanning recognition, sensing, and catalysis. The key to the emergence of …
applications spanning recognition, sensing, and catalysis. The key to the emergence of …
Origin of Catalysis by the [Ga4L6]12– Metallocage on the Prins Reaction
I Zapirain-Gysling, G Norjmaa, JD Maréchal… - ACS …, 2024 - ACS Publications
The Prins cyclization of citronellal is a significant reaction for synthesizing new carbon–
carbon bonds, typically catalyzed by acidic conditions, serving as a crucial industrial …
carbon bonds, typically catalyzed by acidic conditions, serving as a crucial industrial …
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L612– Nanocage
Metal–organic cages form well-defined microenvironments that can enhance the catalytic
proficiency of encapsulated transition metal complexes (TMCs). We introduce a screening …
proficiency of encapsulated transition metal complexes (TMCs). We introduce a screening …