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Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation (2023)
Journal Article
Potter, T. D., Haywood, N., Teixeira, A., Hodges, G., Barrett, E. L., & Miller, M. A. (2023). Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation. Environmental Science: Processes & Impacts, 1082-1093. https://doi.org/10.1039/d3em00081h

Membrane–water partitioning is an important physical property for the assessment of bioaccumulation and environmental impact. Here, we advance simulation methodology for predicting the partitioning of small molecules into lipid membranes and compare... Read More about Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation.

Going Full Circle with Organocatalysis and Biocatalysis: The Latent Potential of Cofactor Mimics in Asymmetric Synthesis (2023)
Journal Article
Murray, J., Hodgson, D. R., & O’Donoghue, A. C. (2023). Going Full Circle with Organocatalysis and Biocatalysis: The Latent Potential of Cofactor Mimics in Asymmetric Synthesis. Journal of Organic Chemistry, https://doi.org/10.1021/acs.joc.2c02747

Many enzymes work in tandem with small molecule cofactors, which have inspired organocatalyst designs. Chemical modification of cofactor scaffolds has increased organocatalytic reactivity and reaction scope. This synopsis presents a selection of rece... Read More about Going Full Circle with Organocatalysis and Biocatalysis: The Latent Potential of Cofactor Mimics in Asymmetric Synthesis.

Unraveling the decarboxylation dynamics of the fluorescein dianion with fragment action spectroscopy (2023)
Journal Article
Gibbard, J., & Verlet, J. (2023). Unraveling the decarboxylation dynamics of the fluorescein dianion with fragment action spectroscopy. The Journal of Chemical Physics, 158(15), Article 154306. https://doi.org/10.1063/5.0144851

The decarboxylation dynamics of the doubly deprotonated fluorescein dianion, Fl2−, are investigated by recording fragment action spectra for the anion, Fl−, and its decarboxylated analog, Fl–CO2−, using a new reflectron secondary mass spectrometer. T... Read More about Unraveling the decarboxylation dynamics of the fluorescein dianion with fragment action spectroscopy.

Oxidation State Tuning of Room Temperature Phosphorescence and Delayed Fluorescence in Phenothiazine and Phenothiazine‐5,5‐dioxide Dimers (2023)
Journal Article
Wright, I. A., Etherington, M. K., Batsanov, A. S., Monkman, A. P., & Bryce, M. R. (2023). Oxidation State Tuning of Room Temperature Phosphorescence and Delayed Fluorescence in Phenothiazine and Phenothiazine‐5,5‐dioxide Dimers. Chemistry - A European Journal, 29(30), Article e202300428. https://doi.org/10.1002/chem.202300428

Heterocyclic dimers consisting of combinations of butterfly-shaped phenothiazine (PTZ) and its chemically oxidized form phenothiazine-5,5-dioxide (PTZ(SO2)) have been synthesized. A twist is imposed across the dimers by ortho-substituents including m... Read More about Oxidation State Tuning of Room Temperature Phosphorescence and Delayed Fluorescence in Phenothiazine and Phenothiazine‐5,5‐dioxide Dimers.

Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic complexes that display long-lived circularly polarized phosphorescence (2023)
Journal Article
Kundu, D., del Rio, N., Cordier, M., Vanthuyne, N., Puttock, E. V., Meskers, S. C. J., …Crassous, J. (2023). Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic complexes that display long-lived circularly polarized phosphorescence. Dalton Transactions, 52(19), 6484-6493. https://doi.org/10.1039/d3dt00577a

The preparation of the first enantiopure cycloplatinated complexes bearing a bidentate, helicenic N-heterocyclic carbene and a diketonate ancillary ligand is presented, along with their structural and spectroscopic characterization based on both expe... Read More about Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic complexes that display long-lived circularly polarized phosphorescence.

Synthesis of atropisomeric phosphino-triazoles and their corresponding gold(i) complexes (2023)
Journal Article
Zhao, Y., Meloni, F., Male, L., Le Duff, C. S., Brittain, W. D. G., Buckley, B. R., & Fossey, J. S. (2023). Synthesis of atropisomeric phosphino-triazoles and their corresponding gold(i) complexes. Organic Chemistry Frontiers, 10(14), 3460-3466. https://doi.org/10.1039/d3qo00322a

The synthesis of atropisomeric phoshino-triazoles is disclosed. It was found that the introduction of a phosphine functionality onto the 5-position of a 1,2,3-triazole ring could be highly restrictive towards the rotation around a triazole-aryl bond.... Read More about Synthesis of atropisomeric phosphino-triazoles and their corresponding gold(i) complexes.

Systematic study of 1,2,3-triazolyl sterols for the development of new drugs against parasitic Neglected Tropical Diseases (2023)
Journal Article
Porta, E. O., Ballari, M. S., Carlucci, R., Wilkinson, S., Ma, G., Tekwani, B. L., & Labadie, G. R. (2023). Systematic study of 1,2,3-triazolyl sterols for the development of new drugs against parasitic Neglected Tropical Diseases. European Journal of Medicinal Chemistry, 254, Article 115378. https://doi.org/10.1016/j.ejmech.2023.115378

A series of thirty 1,2,3-triazolylsterols, inspired by azasterols with proven antiparasitic activity, were prepared by a stereocontrolled synthesis. Ten of these compounds constitute chimeras/hybrids of 22,26-azasterol (AZA) and 1,2,3-triazolyl azast... Read More about Systematic study of 1,2,3-triazolyl sterols for the development of new drugs against parasitic Neglected Tropical Diseases.

Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model (2023)
Journal Article
Gray, S. J., Walker, M., Hendrikse, R., & Wilson, M. R. (2023). Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model. Soft Matter, 19(17), 3092-3103. https://doi.org/10.1039/d2sm01641a

Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation technique for the study of a wide range of soft matter systems. Here, we investigate the transferability of DPD models to the prediction of anionic surfactant phase dia... Read More about Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model.

Hierarchical self-assembly in an RNA-based coordination polymer hydrogel (2023)
Journal Article
El-Zubir, O., Rojas Martinez, P., Dura, G., Doherty, C., Cucinotta, F., Mackenzie, L. E., …Houlton, A. (2023). Hierarchical self-assembly in an RNA-based coordination polymer hydrogel. Dalton Transactions, 52(17), 5545-5551. https://doi.org/10.1039/d3dt00634d

An RNA-based coordination polymer is formed by the aqueous reaction of CuI ions with the thionucleoside enantiomer (−)6-thioguanosine, (6tGH). The resulting polymer, [CuI(μ3-S-thioG)]n1, has a one-dimensional structure based on a [Cu4–S4] core and un... Read More about Hierarchical self-assembly in an RNA-based coordination polymer hydrogel.

Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions (2023)
Journal Article
O’Driscoll, L. J., Jay, M., Robinson, B. J., Sadeghi, H., Wang, X., Penhale-Jones, B., …Lambert, C. J. (2023). Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions. Nanoscale Advances, 5(8), 2299-2306. https://doi.org/10.1039/d2na00873d

The synthesis of a family of alkanethiol molecules with planar aromatic head groups, designed to anchor molecules effectively to graphene electrodes, is reported. Characterisation of self-assembled monolayers of these molecules on a gold surface via... Read More about Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions.

Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III) (2023)
Journal Article
Thompson, S. Y., Devenney, L. A., Yufit, D. S., & Evans, J. S. (2023). Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III). Crystal Growth and Design, 23(4), 2860-2869. https://doi.org/10.1021/acs.cgd.3c00017

The materials property of ferroelectricity is intimately linked with symmetry-changing phase transitions. Characterizing such transitions is therefore essential for understanding molecular ferroelectrics. In this paper, we explore the temperature and... Read More about Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III).

Conglomerate Crystallization in the Cambridge Structural Database (2020–2021) (2023)
Journal Article
Walsh, M. P., Barclay, J. A., Begg, C. S., Xuan, J., & Kitching, M. O. (2023). Conglomerate Crystallization in the Cambridge Structural Database (2020–2021). Crystal Growth and Design, 23(4), 2837-2837. https://doi.org/10.1021/acs.cgd.3c00019

Conglomerate crystals are materials capable of undergoing spontaneous resolution and were responsible for the discovery of molecular chirality. Their relevance to modern chemical and crystallographic sciences has been hindered by the difficulty in id... Read More about Conglomerate Crystallization in the Cambridge Structural Database (2020–2021).

Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries (2023)
Journal Article
Coutinho Dutra, A. C., Rudman, G. E., Johnston, K. E., & Dawson, J. A. (2023). Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries. Energy Advances, 2, 653 -666. https://doi.org/10.1039/d3ya00075c

Solid-state batteries are attracting significant attention due to their plethora of potential advantages, including energy density gains and safety enhancements. The heart of this technology can be found in its solid electrolytes and thus its progres... Read More about Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries.

Determination of molecular hydration in solution via changes in magnetic anisotropy (2023)
Journal Article
Giansiracusa, M. J., Vonci, M., Whyatt, Y. L., Williams, C., Mason, K., Parker, D., …Chilton, N. F. (2023). Determination of molecular hydration in solution via changes in magnetic anisotropy. Chemical Communications, 59(30), 4531-4534. https://doi.org/10.1039/d3cc00601h

The hydration behaviour of coordination complexes is important for understanding their roles as bio-imaging agents. Determination of hydration is difficult, and various optical and NMR-based techniques have been used. Here we use EPR spectroscopy to... Read More about Determination of molecular hydration in solution via changes in magnetic anisotropy.

Rapid handheld time-resolved circularly polarised luminescence photography camera for life and material sciences (2023)
Journal Article
De Rosa, D. F., Brook, P., Black, D. J., & Pal, R. (2023). Rapid handheld time-resolved circularly polarised luminescence photography camera for life and material sciences. Nature Communications, 14, Article 1537. https://doi.org/10.1038/s41467-023-37329-8

Circularly polarised luminescence (CPL) is gaining a rapidly increasing following and finding new applications in both life and material sciences. Spurred by recent instrumental advancements, the development of CPL active chiral emitters is going thr... Read More about Rapid handheld time-resolved circularly polarised luminescence photography camera for life and material sciences.

Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB (2023)
Journal Article
Wilson, M. R., & Yu, G. (2023). Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB. Crystals, 13(3), https://doi.org/10.3390/cryst13030502

In recent years, a number of achiral liquid crystal dimer molecules have been shown to exhibit nematic–nematic phase transitions. The lower temperature phase has been identified as the NTB phase, which demonstrates emergent chirality in the spontaneo... Read More about Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB.

Triggered Functional Dynamics of AsLOV2 by Time‐Resolved Electron Paramagnetic Resonance at High Magnetic Fields (2023)
Journal Article
Maity, S., Price, B. D., Wilson, C. B., Mukherjee, A., Starck, M., Parker, D., Wilson, M. Z., Lovett, J. E., Han, S., & Sherwin, M. S. (2023). Triggered Functional Dynamics of AsLOV2 by Time‐Resolved Electron Paramagnetic Resonance at High Magnetic Fields. Angewandte Chemie International Edition, 62(13), Article e202212832. https://doi.org/10.1002/anie.202212832

We present time-resolved Gd−Gd electron paramagnetic resonance (TiGGER) at 240 GHz for tracking inter-residue distances during a protein's mechanical cycle in the solution state. TiGGER makes use of Gd-sTPATCN spin labels, whose favorable qualities i... Read More about Triggered Functional Dynamics of AsLOV2 by Time‐Resolved Electron Paramagnetic Resonance at High Magnetic Fields.

Pinpointing Feshbach resonances and testing Efimov universalities in 39K (2023)
Journal Article
Etrych, J., Martirosyan, G., Cao, A., Glidden, J. A. P., Dogra, L. H., Hutson, J. M., …Eigen, C. (2023). Pinpointing Feshbach resonances and testing Efimov universalities in 39K. Physical Review Research, 5(1), Article 013174. https://doi.org/10.1103/physrevresearch.5.013174

Using a combination of bound-state spectroscopy and loss spectroscopy, we pinpoint eight intrastate Feshbach resonances in 39K, as well as six previously unexplored interstate ones. We perform a detailed characterization of four of the intrastate res... Read More about Pinpointing Feshbach resonances and testing Efimov universalities in 39K.