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Application of a Synthetic Ferredoxin‐Inspired [4Fe4S]‐Peptide Maquette as the Redox Partner for an [FeFe]‐Hydrogenase (2023)
Journal Article
Bombana, A., Shanmugam, M., Collison, D., Kibler, A. J., Newton, G. N., Jäger, C. M., …Mitchell, N. J. (2023). Application of a Synthetic Ferredoxin‐Inspired [4Fe4S]‐Peptide Maquette as the Redox Partner for an [FeFe]‐Hydrogenase. ChemBioChem, 24(18), Article e202300250. https://doi.org/10.1002/cbic.202300250

‘Bacterial-type’ ferredoxins host a cubane [4Fe4S]2+/+ cluster that enables these proteins to mediate electron transfer and facilitate a broad range of biological processes. Peptide maquettes based on the conserved cluster-forming motif have previous... Read More about Application of a Synthetic Ferredoxin‐Inspired [4Fe4S]‐Peptide Maquette as the Redox Partner for an [FeFe]‐Hydrogenase.

Graphene nanoribbons with hBN passivated edges grown by high-temperature molecular beam epitaxy (2023)
Journal Article
Bradford, J., Cheng, T. S., James, T. S., Khlobystov, A. N., Mellor, C. J., Watanabe, K., …Beton, P. H. (2023). Graphene nanoribbons with hBN passivated edges grown by high-temperature molecular beam epitaxy. 2D Materials, 10(3), Article 035035. https://doi.org/10.1088/2053-1583/acdefc

Integration of graphene and hexagonal boron nitride (hBN) in lateral heterostructures has provided a route to broadly engineer the material properties by quantum confinement of electrons or introduction of novel electronic and magnetic states at the... Read More about Graphene nanoribbons with hBN passivated edges grown by high-temperature molecular beam epitaxy.

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations (2023)
Journal Article
Broad, J., Wheatley, R. J., & Graham, R. S. (2023). Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations. Journal of Chemical Theory and Computation, 19(13), 4322-4333. https://doi.org/10.1021/acs.jctc.3c00113

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy.... Read More about Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.

Silyl Esters as Reactive Intermediates in Organic Synthesis (2023)
Journal Article
D'Amaral, M. C., Andrews, K. G., Denton, R., & Adler, M. J. (2023). Silyl Esters as Reactive Intermediates in Organic Synthesis. SYNTHESIS, 20(55), 3209-3238. https://doi.org/10.1055/a-2083-8591

Silyl esters have been exploited as metastable reaction intermediates, both purposefully and unintentionally, since at least the 1960s. Their reactivity is broadly related to the substituents on the silicon, and in this way their properties can be re... Read More about Silyl Esters as Reactive Intermediates in Organic Synthesis.

Tungsten Oxide-Based Z-Scheme for Visible Light-Driven Hydrogen Production from Water Splitting (2023)
Journal Article
Thangamuthu, M., Vankayala, K., Xiong, L., Conroy, S., Zhang, X., & Tang, J. (2023). Tungsten Oxide-Based Z-Scheme for Visible Light-Driven Hydrogen Production from Water Splitting. ACS Catalysis, 13(13), 9113-9124. https://doi.org/10.1021/acscatal.3c01312

The stoichiometric water splitting using a solar-driven Z-scheme approach is an emerging field of interest to address the increasing renewable energy demand and environmental concerns. So far, the reported Z-scheme must comprise two populations of ph... Read More about Tungsten Oxide-Based Z-Scheme for Visible Light-Driven Hydrogen Production from Water Splitting.

Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione (2023)
Journal Article
Falcone, E., Stellato, F., Vileno, B., Bouraguba, M., Lebrun, V., Ilbert, M., …Faller, P. (2023). Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione. Metallomics, 15(7), Article mfad040. https://doi.org/10.1093/mtomcs/mfad040

Copper (Cu) is essential for most organisms, but it can be poisonous in excess, through mechanisms such as protein aggregation, trans-metallation, and oxidative stress. The latter could implicate the formation of potentially harmful reactive oxygen s... Read More about Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione.

Mapping the Binding Interactions between Human Gasdermin D and Human Caspase-1 Using Carbene Footprinting (2023)
Journal Article
Lloyd, J. R., Biasutto, A., Dürr, K. L., Jazayeri, A., Hopper, J. T., & Oldham, N. J. (2023). Mapping the Binding Interactions between Human Gasdermin D and Human Caspase-1 Using Carbene Footprinting. JACS Au, 3(7), 2025-2035. https://doi.org/10.1021/jacsau.3c00236

Carbene footprinting is a recently developed mass spectrometry-based chemical labeling technique that probes protein interactions and conformation. Here, we use the methodology to investigate binding interactions between the protease human Caspase-1... Read More about Mapping the Binding Interactions between Human Gasdermin D and Human Caspase-1 Using Carbene Footprinting.

Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment (2023)
Journal Article
Joynson, B. W., Cumming, G. R., & Ball, L. T. (2023). Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment. Angewandte Chemie International Edition, 62(31), Article e202305081. https://doi.org/10.1002/anie.202305081

We demonstrate that arylchlorodiazirines serve as photo-activated halocarbene precursors for the selective one-carbon ring expansion of N-substituted pyrroles and indoles to the corresponding pyridinium and quinolinium salts. Preliminary investigatio... Read More about Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment.

Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants (2023)
Journal Article
Da Silva, D. R., Mapukata, S., Currie, S., Kitos, A. A., Lanterna, A. E., Nyokong, T., & Scaiano, J. C. (2023). Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants. ACS Omega, 8(24), 21585-21593. https://doi.org/10.1021/acsomega.3c00781

Water decontamination remains a challenge in several developed and developing countries. Affordable and efficient approaches are needed urgently. In this scenario, heterogeneous photocatalysts appear as one of the most promising alternatives. This ju... Read More about Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants.

Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde (2023)
Journal Article
Pinto, J., Weilhard, A., Norman, L. T., Lodge, R. W., Rogers, D. M., Gual, A., …Alves Fernandes, J. (2023). Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde. Catalysis Science and Technology, https://doi.org/10.1039/d3cy00289f

In this work, we demonstrate that the synergistic effect of PdAu nanoparticles (NPs) in hydrogenation reactions is not only related to high activity but also to their stability when compared to Pd mono-metallic NPs. To demonstrate this, a series of m... Read More about Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde.

The Rydberg 3p multiplet structure of the fenchone C band absorption (2023)
Journal Article
Powis, I., & Singh, D. P. (2023). The Rydberg 3p multiplet structure of the fenchone C band absorption. Physical Chemistry Chemical Physics, 25(25), 16712-16717. https://doi.org/10.1039/d3cp01572f

The vibrationally structured 3pz Rydberg excitation is identified and assigned in the VUV absorption spectrum of fenchone with an origin at 6.31 eV, below the prominent 6.4 eV C̃ (nominally 3p) band onset. This feature cannot, however, be observed in... Read More about The Rydberg 3p multiplet structure of the fenchone C band absorption.

Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation (2023)
Journal Article
Ahn, S., Zor, C., Yang, S., Lagnoni, M., Dewar, D., Nimmo, T., …Bruce, P. G. (2023). Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation. Nature Chemistry, 15(7), 1022–1029. https://doi.org/10.1038/s41557-023-01203-3

Although Li–air rechargeable batteries offer higher energy densities than lithium-ion batteries, the insulating Li2O2 formed during discharge hinders rapid, efficient re-charging. Redox mediators are used to facilitate Li2O2 oxidation; however, fast... Read More about Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation.

Discovery of new imidazotetrazinones with potential to overcome tumor resistance (2023)
Journal Article
Summers, H. S., Lewis, W., Williams, H. E. L., Bradshaw, T. D., Moody, C. J., & Stevens, M. F. G. (2023). Discovery of new imidazotetrazinones with potential to overcome tumor resistance. European Journal of Medicinal Chemistry, 257, Article 115507. https://doi.org/10.1016/j.ejmech.2023.115507

We describe the design, organic synthesis, and characterization, including X-ray crystallography, of a series of novel analogues of the clinically used antitumor agent temozolomide, together with their in vitro biological evaluation. The work has res... Read More about Discovery of new imidazotetrazinones with potential to overcome tumor resistance.

Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring (2023)
Journal Article
Dalligos, D. M., Pilling, M. J., Dimitrakis, G., & Ball, L. T. (2023). Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring. Organic Process Research and Development, 27(6), 1094-1103. https://doi.org/10.1021/acs.oprd.3c00081

The suitability of broadband dielectric spectroscopy (DS) as a tool for in-line (in situ) reaction monitoring is demonstrated. Using the esterification of 4-nitrophenol as a test-case, we show that multivariate analysis of time-resolved DS data – col... Read More about Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring.

Homogeneous Carbon Monoxide Homologation (2023)
Book Chapter
Geer, A. M., Kays, D. L., & Taylor, L. J. (2023). Homogeneous Carbon Monoxide Homologation. In Homologation Reactions: Reagents, Applications, and Mechanisms (831-846). Wiley. https://doi.org/10.1002/9783527830237.ch23

The homogeneous activation and homologation of carbon monoxide remains a challenging and highly attractive area of chemical research. This is due in part to the fundamental synthetic interest of using highly reactive complexes, spanning the full brea... Read More about Homogeneous Carbon Monoxide Homologation.

Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics (2023)
Journal Article
Chio, H., Guest, E. E., Hobman, J. L., Dottorini, T., Hirst, J. D., & Stekel, D. J. (2023). Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics. Journal of Molecular Graphics and Modelling, 123, Article 108508. https://doi.org/10.1016/j.jmgm.2023.108508

Antibiotics enter the environment through waste streams, where they can exert selective pressure for antimicrobial resistance in bacteria. However, many antibiotics are excreted as partly metabolized forms, or can be subject to partial breakdown in w... Read More about Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics.

AI4Green: An Open-Source ELN for Green and Sustainable Chemistry (2023)
Journal Article
Boobier, S., Davies, J. C., Derbenev, I. N., Handley, C. M., & Hirst, J. D. (2023). AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of Chemical Information and Modeling, 63(10), 2895–2901. https://doi.org/10.1021/acs.jcim.3c00306

An Electronic Laboratory Notebook (ELN) combining features, including data archival, collaboration tools, and green and sustainability metrics for organic chemistry, is presented. AI4Green is a web-based application, available as open-source code and... Read More about AI4Green: An Open-Source ELN for Green and Sustainable Chemistry.

Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines (2023)
Journal Article
Volkov, V. V., Blundell, T. J., Argent, S., & Perry, C. C. (2023). Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines. Dalton Transactions, 52(21), 7249-7257. https://doi.org/10.1039/d3dt00856h

Macroscopic scale hollow microcrystals are a promising group of materials for gas and liquid uptake as well as sensing. In this contribution we describe the structure of hollow hexagonal cross-section crystals formulated as salts of a silicon catecho... Read More about Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines.