Commentary
A further focus on penetration indices of misfit van der Waals crusts
The different left-right and right-left penetrations of two van der Waals crusts, one narrow and one wide, are adequately represented by the single penetration parameter defined earlier.
Commentary
A focus on applying 63/65Cu solid-state NMR spectroscopy to characterize Cu MOFs
Combined solid-state 63/65Cu NMR spectroscopy and DFT calculations are powerful tools that can shed light on the local geometries and bonding of different Cu(I) sites in metal–organic frameworks (MOFs) (Zhang et al., Chem. Sci., 2024, https://doi.org/10.1039/D4SC00782D).
Commentary
A focus on molecular representation learning for the prediction of chemical properties
Molecular representation learning (MRL) holds significant potential for predicting diverse chemical properties. In this focus article, we will provide context for applications of MRL in chemistry and the significance of King-Smith's recently published work within this evolving field.
Commentary
A focus on penetration index – a new descriptor of chemical bonding
Electron clouds surrounding atoms interpenetrate in a molecule, due to weak van der Waals interactions or formation of a genuine chemical bond. Now, Alvarez and Echeverría have suggested a simple descriptor of how deep this interpenetration is, and called it a penetration index, i.
Commentary
A focus on detection of polymorphs by dynamic nuclear polarization solid-state nuclear magnetic resonance spectroscopy
Cousin et al. (Chem. Sci., 2023, https://doi.org/10.1039/D3SC02063K) have demonstrated that dynamic nuclear polarization 13C solid-state nuclear magnetic resonance spectroscopy can be used to detect dilute polymorphic forms that are present within a mixture of solid forms.
Commentary
A focus on computer vision for non-contact monitoring of catalyst degradation and product formation kinetics
Cameras keep an eye on your reaction and provide quantitative data to support analysis of reaction kinetics (https://doi.org/10.1039/d2sc05702f).
Commentary
A focus on harnessing big data and artificial intelligence: revolutionizing drug discovery from traditional Chinese medicine sources
Big data-driven AI modeling has greatly revolutionized drug discovery. Chen et al. have paved a way for drug discovery from traditional Chinese medicine (TCM) sources by developing TCMBank, a centralized resource which standardizes TCM-related big data and integrates an AI drug discovery pipeline.
Commentary
A focus on 1-azahomocubane: the new kid on the block
A highlight of the first synthesis of 1-azahomocubane and initial studies of this molecule (https://doi.org/10.1039/D3SC00001J), presenting opportunities for nitrogen scanning of strained hydrocarbon molecules.
Commentary
A focus on sustainable method development for greener synthesis
Kavthe et al. (Chem. Sci., 2023, https://doi.org/10.1039/D3SC01699D) have demonstrated how employing more sustainable methodology can vastly reduce the environmental impact associated with the synthesis of the antimalarial drug candidate MMV688533.
Commentary
A focus on sustainable energy management for self-powered IoT devices via indoor photovoltaics
Michaels et al. (Chem. Sci., 2023 https://doi.org/10.1039/D3SC00659J) show how employing a dye combination that matches the indoor light spectrum maximises the efficiency of dye cells to power autonomous Internet of Things systems.
Commentary
A focus on how latent “codons” are unravelled in synthetic copolymers
We explore and comment on a key development using advanced mass spectrometric methods coupled with advanced algorithmic learning that can assist in analysing complex copolymers.
Commentary
A focus on aromaticity: fuzzier than ever before?
The field of aromaticity has grown extensively in recent decades, and new or unusual forms of aromaticity have been explored. But what exactly is aromaticity? It has always been a fuzzy and disputable concept, yet, is it now fuzzier than ever before?
Commentary
A focus on anionic boron anthracenes and triptycenes as entry point toward B-doped polyaromatic materials and Lewis acids
This article highlights the recent work of M. Wagner and collaborators on the synthesis, bridgehead functionalization, and photoisomerization of boron-doped triptycene derivatives (https://doi.org/10.1039/D3SC00555K).
Commentary
A focus on the use of real-world datasets for yield prediction
A machine learning workflow is used to predict reaction yields using data in a corporate electronic laboratory notebook.
Commentary
A focus on coordination chemistry at chlorine
A highlight of the recent report on the remarkable outcomes of the seemingly simple reaction of pyridines with chlorine gas.
Commentary
A focus on the discovery of potent and selective cyclic peptide scaffolds for drug development
Library-based screening methods such as mRNA display are paving the way for the discovery of cyclic peptides towards previously undruggable space.
Commentary
A focus on simulation and machine learning as complementary tools for chemical space navigation
Machine learning and simulation synergistically contribute to the discovery of novel cardiolipin-selective molecules.
About this collection
This collection includes all the Focus articles published in Chemical Science. Focus articles discuss the results presented in a Chemical Science Edge article and set the results and their implications/conclusions in wider context for the journal’s readership. With this new article type, the aim is to ‘focus’ in on research published in the journal and provide our readers with an additional viewpoint and context of the results presented, written by an expert in the field. As with all Chemical Science articles, they are completely free to access and read.