Themed collection Most popular 2023 physical and theoretical chemistry articles

24 items
Open Access Perspective

Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry

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.

Graphical abstract: Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry
Open Access Perspective

Aromaticity: Quo Vadis

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

Graphical abstract: Aromaticity: Quo Vadis
From the themed collection: Celebrating Latin American Chemistry
Open Access Review Article

Advancing cell surface modification in mammalian cells with synthetic molecules

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.

Graphical abstract: Advancing cell surface modification in mammalian cells with synthetic molecules
Open Access Review Article

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

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

Graphical abstract: Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
Open Access Edge Article

Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction

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.

Graphical abstract: Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction
Open Access Edge Article

Data-driven discovery of innate immunomodulators via machine learning-guided high throughput screening

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.

Graphical abstract: Data-driven discovery of innate immunomodulators via machine learning-guided high throughput screening
Open Access Edge Article

Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring

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.

Graphical abstract: Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring
Open Access Edge Article

Time-resolved enantiomer-exchange probed by using the orbital angular momentum of X-ray light

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.

Graphical abstract: Time-resolved enantiomer-exchange probed by using the orbital angular momentum of X-ray light
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Triplet states in the reaction center of Photosystem II

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.

Graphical abstract: Triplet states in the reaction center of Photosystem II
Open Access Edge Article

The Marcus dimension: identifying the nuclear coordinate for electron transfer from ab initio calculations

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

Graphical abstract: The Marcus dimension: identifying the nuclear coordinate for electron transfer from ab initio calculations
Open Access Edge Article

Planar pentacoordinate s-block metals

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

Graphical abstract: Planar pentacoordinate s-block metals
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere

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

Graphical abstract: Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism

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.

Graphical abstract: Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism
Open Access Edge Article

Direct quantification of changes in pH within single levitated microdroplets and the kinetics of nitrate and chloride depletion

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.

Graphical abstract: Direct quantification of changes in pH within single levitated microdroplets and the kinetics of nitrate and chloride depletion
Open Access Edge Article

Photoinduced crystal melting with luminescence evolution based on conformational isomerisation

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

Graphical abstract: Photoinduced crystal melting with luminescence evolution based on conformational isomerisation
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor

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.

Graphical abstract: Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism

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

Graphical abstract: Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism
Open Access Edge Article

Automatic materials characterization from infrared spectra using convolutional neural networks

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.

Graphical abstract: Automatic materials characterization from infrared spectra using convolutional neural networks
Open Access Edge Article

Reagent prediction with a molecular transformer improves reaction data quality

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.

Graphical abstract: Reagent prediction with a molecular transformer improves reaction data quality
Open Access Edge Article

Wavelength dependent mechanism of phenolate photooxidation in aqueous solution

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

Graphical abstract: Wavelength dependent mechanism of phenolate photooxidation in aqueous solution
Open Access Edge Article

The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

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.

Graphical abstract: The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
Open Access Edge Article

AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor

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.

Graphical abstract: AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor
Open Access Edge Article

Deconvoluting binding sites in amyloid nanofibrils using time-resolved spectroscopy

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.

Graphical abstract: Deconvoluting binding sites in amyloid nanofibrils using time-resolved spectroscopy
Open Access Edge Article

Sensitizer-controlled photochemical reactivity via upconversion of red light

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.

Graphical abstract: Sensitizer-controlled photochemical reactivity via upconversion of red light
24 items

About this collection

This specially curated collection pulls together some of the most popular articles from 2023 in the field of physical and theoretical chemistry. The collection presents some outstanding contributions to the field, ranging from machine learning for reaction deployment, reaction development, and reaction discovery, through to deconvoluting binding sites in amyloid nanofibrils using time-resolved spectroscopy. As with all Chemical Science articles, they are all completely free to access and read. We hope you enjoy browsing through this collection.

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