Chemical science
Dec 11, 2020
Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-le...
Chemical science
Dec 8, 2020
A broad collection of technologies, including drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecul...
Chemical science
Dec 8, 2020
The implementation of machine learning models has brought major changes in the decision-making process for materials design. One matter of concern for the data-driven approaches is the lack of negative data from unsuccessful synthetic attempts, which...
Chemical science
Nov 23, 2020
With recent advances in the computer-aided synthesis planning (CASP) powered by data science and machine learning, modern CASP programs can rapidly identify thousands of potential pathways for a given target molecule. However, the lack of a holistic ...
Chemical science
Oct 21, 2020
Monolayer-protected gold/silver clusters have attracted much interest as nano-scale building units for novel functional materials owing to their nonbulk-like structures and size-specific properties. They can be viewed as ligand-protected superatoms b...
Chemical science
Oct 20, 2020
Despite the widespread and increasing usage of Pd-catalyzed C-N cross couplings, finding good conditions for these reactions can be challenging. Practitioners mostly rely on few methodology studies or anecdotal experience. This is surprising, since t...
Chemical science
Oct 19, 2020
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic structures. He...
Chemical science
Oct 19, 2020
The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. ...
Chemical science
Oct 7, 2020
The development of photocatalysts is an essential task for clean energy generation and establishing a sustainable society. This paper describes the aggregation-induced photocatalytic activity (AI-PCA) of amphiphilic rhodamines and photocatalytic func...
Chemical science
Oct 7, 2020
Continuous flow chemical synthesis is already known to have many attributes that give it superiority over batch processes in several respects. To expand these advantages with those from automation will only drive such enabling technologies further in...