Themed collection Most popular 2023 physical and theoretical chemistry articles

We discuss how machine learning methods can be applied to advance analysis of spectroscopy and scattering data in materials chemistry. We give examples illustrating the state-of-the-art and identify current challenges in the field.

In this perspective, different expert opinions are gathered on the definition and concept of aromaticity.

This review offers a survey of recent advancements in the modification of mammalian cell surfaces through the use of synthetic molecules and concludes by addressing the present challenges and potential opportunities in this rapidly expanding field.

This review outlines several organic chemistry tasks for which predictive machine learning models have been and can be applied.

Rational design and engineering of the active pocket for access and binding of the substrate, and water channel in a thermostable cytochrome P450 enabled efficient catalysis of a longer chain alkane.

We combine high-throughput wet lab experimentation and data-driven computation in a closely coupled active learning loop in order to identify novel molecules with exceptional properties.

We demonstrate a tandem spectroscopic method for in situ monitoring of mechanochemical reactions by fluorescence emission and Raman spectroscopy, accompanied by periodic time-dependent density-functional theory (TD-DFT) modelling.

The exchange of enantiomers in formamide is induced by an asymmetric excitation using circularly polarized light. This chiral process is detected using a spatial-structured X-ray beam carrying orbital angular momentum.

Multiscale simulations in combination with time-dependent density functional theory are used to explore the energetics, localization, and spectroscopic properties of triplet states in the reaction center of Photosystem II.

The electron transfer coordinate of the Marcus–Hush model is recovered from ab initio calculations.

Herein, we discuss the way to stabilize planar pentacoordinate s-block metal clusters, even in the absence of a delocalized π-bond.

The emergence of molecular oxygen (O₂) in the Earth's primitive atmosphere is an issue of major interest.

The varying dynamic nature of IL-17 dimers correlates to their affinity for IL-17 receptor A. An inhibitor of IL-17:receptor A binding was shown to rigidify IL-17A revealing an important new regulatory mechanism.

Glycine is used as an in situ probe of the kinetics of changes in aqueous microdroplet pH as chloride and nitrate deplete within the microdroplet due to the protonated strong acid forming at the air/water interface and partitioning into the gas phase.

UV irradiation induced conformational isomerisations of a 1,2-diketone in the crystal, causing multistep luminescence changes and eventual macroscopic melting.

The band gap of single layer graphene can be opened and regulated by an electrochemically induced brominating addition reaction which has prospective applications in micro–nanoelectronics and may bring about a revolution in Moore's Law in ULSI.

Oxidized model membranes have differential effects on peptide fibril formation, driven by surface attraction, peptide charge and secondary structure stabilization.

Infrared spectroscopy is a technique used to characterize unknown materials by identifying the constituent functional groups of molecules through the analysis of obtained spectra. This analysis has now been automated using artificial intelligence.

A molecular transformer predicts reagents for organic reactions. It is also able to replace questionable reagents in reaction data, e.g. USPTO, to enable better product prediction models to be trained on these new data.

Phenolate photooxidation is integral to a range of biological processes, yet the mechanism of electron ejection has been disputed.

The use of antiviral drugs can promote the appearance of mutations in the target protein that increase the resistance of the virus to the treatment.

A novel CDK20 small molecule inhibitor discovered by artificial intelligence based on an AlphaFold-predicted structure demonstrates the first application of AlphaFold in hit identification for efficient drug discovery.

Deconvolution of binding equilibrium data measured by time-resolved spectroscopy revealed two binding sites of a ruthenium complex when bound to amyloid-β fibrils: one elongated the lifetime of ruthenium complex and the other did not affect its lifetime.

Triplet–triplet annihilation upconversion enables oxidative activation of substrates that would normally require blue or green light irradiation. Photocatalysis experiments are complemented by in-depth laser spectroscopic investigations.