Discrete nanocages provide a way to solubilize, separate, and tune the properties of molecular guests, including fullerenes and other aromatics. However, few such nanocages can be synthesized efficiently from inexpensive…
Despite the large relevance of bimetallic metal nanoparticles for heterogeneous catalysis, the relation between their shape and elemental composition remains elusive. Here, we investigate this relationship by implementing and applying…
The equilibrium geometry and 48 vibrational normal-mode frequencies {of the|from the|in the|on the|with the|of your} neutral and cationic ground state {and the|and also the|as well as the|along with the|plus the}…
The development of predictive tools to assess enzyme mutant performance and physical organic approaches to enzyme mechanistic interrogation are crucial to the field of biocatalysis. While many indispensable tools exist…
Colorimetric sensing has been widely used for centuries across diverse fields, thanks to easy operation with no electricity and uncompromised high sensitivity. However, the limited number of chromogenic systems hampers…
Selective reactions that combine H2, CO and organic electrophiles (aldehyde, ketones, isocyanide) to form hydrogenated C3 and C4 carbon chains are reported. These reactions proceed by CO homologation mediated by…
Electrochemical ammonia oxidation reaction (AOR) is promising as an alternative anodicreaction to oxygen evolution in water electrolysis system. Herein, we develop a microkinetic model based on density functional theory (DFT)…
Modification of functional groups attached to conjugated polymer backbones can drastically alter the material properties. Oxidation of electron-donating thioalkyl substituents to electron-withdrawing sulfoxides or sulfones {is a|is really a|is actually…
Through molecular dynamics simulations, we demonstrate how single-chain nanoparticles (SCNPs) assembled via transient linkages in water can remodel in organic solvent. Methacrylate-based random heteropolymers (RHPs) have shown promise in an…
Sporopollenin is a mechanically robust and chemically inert biopolymer that constitutes the outer protective exine layer of plant spores and pollen grains. Recent investigation of the molecular structure of pine…