All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …

Polarizable continuum solvation models are nowadays the most popular approach to
describe solvent effects in the context of quantum mechanical calculations. Unexpectedly …

We report the synthesis of biomass‐derived functionalized aromatic chemicals from furfural,
a building block nowadays available in large scale from low‐cost biomass. The scientific …

Inspired by traditional solvents for carboxylic acid extraction being not environmentally
friendly, novel hydrophobic deep eutectic solvents (DESs) based on amides as hydrogen …

Different substituents and benzene ring numbers had significant effects on the fluorescence
phenomenon of 2-aryloxazoline derivatives as observed in an experiment. Here, we select …

Quantum chemical implicit solvent models are used widely to estimate aqueous redox
potentials. We compared the accuracy of several popular implicit solvent models (SM8 …

Reported here is the Rh and Zn cocatalyzed [4+ 2] cycloaddition of newly designed yne-
vinylcyclobutanones, which can generate 5/6 or 6/6 bicyclic products with an all-carbon …

Theoretical models are used to demonstrate a catalytic cycle for the generation of O2 from
an iron (III)-centered tetraamido macrocycle in water that is consistent with experimentally …

A systematic density functional theory exploration of various reactive steps together with
benchmark coupled cluster results are used to propose an accurate model of the …

We provide a critical overview of progress and challenges in computationally modeling
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …