Spin density waves and ground state helices in EuGa2.4Al1.6

Littlehales, M. T.; Moody, S. H.; Bereciartua, P. J.; Mayoh, D. A.; Parkin, Z. B.; Blundell, T. J.; Unsworth, E.; Francoual, S.; Balakrishnan, G.; Alba Venero, D.; Hatton, P. D.

doi:10.1103/physrevresearch.6.l032015

Re-entrant percolation in active Brownian hard disks (2024)
Journal Article
Evans, D., Martín-Roca, J., Harmer, N. J., Valeriani, C., & Miller, M. A. (online). Re-entrant percolation in active Brownian hard disks. Soft Matter, https://doi.org/10.1039/d4sm00975d

Non-equilibrium clustering and percolation are investigated in an archetypal model of two-dimensional active matter using dynamic simulations of self-propelled Brownian repulsive particles. We concentrate on the single-phase region up to moderate lev... Read More about Re-entrant percolation in active Brownian hard disks.

Netting Crystal Nuclei in Metal–Organic Framework Cavities (2024)
Journal Article
Braschinsky, A., Blundell, T. J., & Steed, J. W. (online). Netting Crystal Nuclei in Metal–Organic Framework Cavities. Small Structures, Article 2400300. https://doi.org/10.1002/sstr.202400300

Nucleation plays an important role in crystallization outcomes, but it is still poorly understood because it occurs on short timescales and small size scales. Consequently, nucleation mechanisms are still challenging to comprehend and predict. Gainin... Read More about Netting Crystal Nuclei in Metal–Organic Framework Cavities.

Inducible auto-phosphorylation regulates a widespread family of nucleotidyltransferase toxins (2024)
Journal Article
Arrowsmith, T. J., Xu, X., Xu, S., Usher, B., Stokes, P., Guest, M., Bronowska, A. K., Genevaux, P., & Blower, T. R. (in press). Inducible auto-phosphorylation regulates a widespread family of nucleotidyltransferase toxins. Nature Communications, 15(1), Article 7719. https://doi.org/10.1038/s41467-024-51934-1

Nucleotidyltransferases (NTases) control diverse physiological processes, including RNA modification, DNA replication and repair, and antibiotic resistance. The Mycobacterium tuberculosis NTase toxin family, MenT, modifies tRNAs to block translation.... Read More about Inducible auto-phosphorylation regulates a widespread family of nucleotidyltransferase toxins.

Evaluation of a Synthetic Retinoid, Ellorarxine, in the NSC-34 Cell Model of Motor Neuron Disease (2024)
Journal Article
Escudier, O., Zhang, Y., Whiting, A., & Chazot, P. (2024). Evaluation of a Synthetic Retinoid, Ellorarxine, in the NSC-34 Cell Model of Motor Neuron Disease. International Journal of Molecular Sciences, 25(18), Article 9764. https://doi.org/10.3390/ijms25189764

Amyotrophic lateral sclerosis (ALS) is the most common motor neuron disease worldwide and is characterized by progressive muscle atrophy. There are currently two approved treatments, but they only relieve symptoms briefly and do not cure the disease.... Read More about Evaluation of a Synthetic Retinoid, Ellorarxine, in the NSC-34 Cell Model of Motor Neuron Disease.

Rationalizing the Influence of Small-Molecule Dopants on Guanine Crystal Morphology (2024)
Journal Article
Wagner, A., Hill, A., Lemcoff, T., Livne, E., Avtalion, N., Casati, N., Kariuki, B. M., Graber, E. R., Harris, K. D. M., Cruz-Cabeza, A. J., & Palmer, B. A. (2024). Rationalizing the Influence of Small-Molecule Dopants on Guanine Crystal Morphology. Chemistry of Materials, 36(18), 8910–8919. https://doi.org/10.1021/acs.chemmater.4c01771

Many spectacular optical phenomena in animals are produced by reflective assemblies of guanine crystals. The crystals comprise planar H-bonded layers of π-stacked molecules with a high in-plane refractive index. By preferentially expressing the highl... Read More about Rationalizing the Influence of Small-Molecule Dopants on Guanine Crystal Morphology.

Molecular dynamics of quantitative evaluation of confined fluid behavior in nanopores media and the influencing mechanism: Pore size and pore geometry (2024)
Journal Article
Zhao, R., Xue, H., Lu, S., Greenwell, H. C., Xu, Y., He, T., & Erastova, V. (2024). Molecular dynamics of quantitative evaluation of confined fluid behavior in nanopores media and the influencing mechanism: Pore size and pore geometry. Physics of Fluids, 36(9), Article 092027. https://doi.org/10.1063/5.0226864

Understanding the potential mechanisms of reservoir fluid storage, transport, and oil recovery in shale matrices requires an accurate and quantitative evaluation of the fluid behavior and phase state characteristics of the confined fluid in nanopores... Read More about Molecular dynamics of quantitative evaluation of confined fluid behavior in nanopores media and the influencing mechanism: Pore size and pore geometry.

The Conductance and Thermopower Behavior of Pendent Trans -Coordinated Palladium(II) Complexes in Single-Molecule Junctions (2024)
Journal Article
Bastante, P., Davidson, R. J., Al Malki, W., Salthouse, R. J., Cea, P., Martin, S., Batsanov, A. S., Lambert, C. J., Bryce, M. R., & Agrait, N. (2024). The Conductance and Thermopower Behavior of Pendent Trans -Coordinated Palladium(II) Complexes in Single-Molecule Junctions. ACS Omega, 9(36), 38303-38312. https://doi.org/10.1021/acsomega.4c06475

The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2′-((4,... Read More about The Conductance and Thermopower Behavior of Pendent Trans -Coordinated Palladium(II) Complexes in Single-Molecule Junctions.

C 2 -Symmetric Amino Acid Amide-Derived Organocatalysts (2024)
Journal Article
Al-Taie, Z. S., Coles, S. J., Congreve, A., Ford, D., Green, L., Horton, P. N., Jones, L. F., Kett, P., Kraehenbuehl, R., Murphy, P. J., Tizzard, G. J., Willmore, N. B., & Wright, O. T. (2024). C 2 -Symmetric Amino Acid Amide-Derived Organocatalysts. Reactions, 5(3), 567-586. https://doi.org/10.3390/reactions5030027

N-alkylated C2-symmetric amino acid amide derivatives were shown to catalyse the Michael addition of 2-hydroxy-1,4-napthoquinone to β-nitrostyrene, achieving a maximum ee of 44%. The corresponding trifluoroacetic acid salts also catalysed the aldol r... Read More about C 2 -Symmetric Amino Acid Amide-Derived Organocatalysts.

A guide to bullvalene stereodynamics † (2024)
Journal Article
Ives, R. A., Maturi, W., Gill, M. T., Rankine, C., & McGonigal, P. R. (online). A guide to bullvalene stereodynamics †. Chemical Science, https://doi.org/10.1039/d4sc03700f

Here, we analyze the stereodynamic properties of bullvalenes using principal moments of inertia and exit vector plots to draw comparisons with commonly used ring systems in medicinal chemistry. To aid analyses, we first classify (i) the four elementa... Read More about A guide to bullvalene stereodynamics †.

Correlated shapeshifting and configurational isomerization † (2024)
Journal Article
Maturi, W., Hussein, B. A., Rylands, M. K., Bismillah, A. N., Wen, Y., Aguilar, J. A., Ayub, R., Rankine, C. D., & McGonigal, P. R. (online). Correlated shapeshifting and configurational isomerization †. Chemical Science, https://doi.org/10.1039/d4sc03699a

Herein we demonstrate that the rapid ‘shapeshifting’ constitutional isomerization of a substituted bullvalene is influenced by the E-to-Z configurational isomerization of a remote carbamate group, giving rise to correlated motion. We find that, while... Read More about Correlated shapeshifting and configurational isomerization †.

Long-wavelength triggered iridium( iii ) complex nanoparticles for photodynamic therapy against hypoxic cancer (2024)
Journal Article
Liu, S., Wang, Z., Wu, Z., Chen, H., Zhu, D., Li, G., Yan, M., Bryce, M. R., & Chang, Y. (online). Long-wavelength triggered iridium( iii ) complex nanoparticles for photodynamic therapy against hypoxic cancer. Chemical Communications, https://doi.org/10.1039/d4cc03501a

A long-wavelength triggered cationic iridium(iii) complex, Ir5, and its corresponding nanoparticles with the ability to generate type I and type II reactive oxygen species have been synthesised. The complex targets mitochondria and achieves an excell... Read More about Long-wavelength triggered iridium( iii ) complex nanoparticles for photodynamic therapy against hypoxic cancer.

Crystalline Molecular Cleft Clathrates (2024)
Journal Article
Lynch, A. V., Blundell, T. J., & Steed, J. W. (2024). Crystalline Molecular Cleft Clathrates. Crystal Growth and Design, 24(17), 7271-7277. https://doi.org/10.1021/acs.cgd.4c00928

A rigid bis(urea) molecular cleft (BU1) based on the cis diastereomer of a rigid isophorone-derived spacer forms solid-state inclusion complexes with a range of small molecular guests. Larger guests can be accommodated by a shift in orientation to o... Read More about Crystalline Molecular Cleft Clathrates.

Self-Chemiluminescence-Triggered Ir(III) Complex Photosensitizer for Photodynamic Therapy against Hypoxic Tumor (2024)
Journal Article
Liu, S., Chen, H., Wu, Q., Sun, Y., Pei, Y., Wang, Z., Zhu, D., Li, G., Bryce, M. R., & Chang, Y. (2024). Self-Chemiluminescence-Triggered Ir(III) Complex Photosensitizer for Photodynamic Therapy against Hypoxic Tumor. Inorganic Chemistry, 63(35), 16404-16417. https://doi.org/10.1021/acs.inorgchem.4c02399

The limited optical penetration depth and hypoxic tumor microenvironment (TME) are key factors that hinder the practical applications of conventional photodynamic therapy (PDT). To fundamentally address these issues, self-luminescent photosensitizers... Read More about Self-Chemiluminescence-Triggered Ir(III) Complex Photosensitizer for Photodynamic Therapy against Hypoxic Tumor.

Exciplex, Not Heavy-Atom Effect, Controls the Triplet Dynamics of a Series of Sulfur-Containing Thermally Activated Delayed Fluorescence Molecules (2024)
Journal Article
Öner, S., Kuila, S., Stavrou, K., Danos, A., Fox, M. A., Monkman, A. P., & Bryce, M. R. (2024). Exciplex, Not Heavy-Atom Effect, Controls the Triplet Dynamics of a Series of Sulfur-Containing Thermally Activated Delayed Fluorescence Molecules. Chemistry of Materials, 36(15), 7135-7150. https://doi.org/10.1021/acs.chemmater.4c00850

The efficiency of thermally activated delayed fluorescence (TADF) in organic materials relies on rapid intersystem crossing rates and fast conversion of triplet (T) excitons into a singlet (S) state. Heavy atoms such as sulfur or selenium are now fre... Read More about Exciplex, Not Heavy-Atom Effect, Controls the Triplet Dynamics of a Series of Sulfur-Containing Thermally Activated Delayed Fluorescence Molecules.

Symthons reveal how fluorine disrupts π–π stacking in halobenzene crystal structures (2024)
Journal Article
Black, S. N., & Davey, R. J. (2024). Symthons reveal how fluorine disrupts π–π stacking in halobenzene crystal structures. CrystEngComm, 26(33), 4498-4508. https://doi.org/10.1039/d4ce00565a

Symmetry-forming closest approaches of aromatic rings; ‘Symthons’, are usually the strongest interactions in halobenzene crystal structures. Where they combine to create π–π stacking, they are as strong as hydrogen bonds. This π–π stacking is disrupt... Read More about Symthons reveal how fluorine disrupts π–π stacking in halobenzene crystal structures.

Adaptable Synthesis of Chondroitin Sulfate Disaccharide Subtypes Preprogrammed for Regiospecific O‐Sulfation (2024)
Journal Article
Wootton, H. S., Berry, S. S., Ferguson, E. L., Mahon, C. S., & Miller, G. J. (2024). Adaptable Synthesis of Chondroitin Sulfate Disaccharide Subtypes Preprogrammed for Regiospecific O‐Sulfation. European Journal of Organic Chemistry, 27(40), Article e202400587. https://doi.org/10.1002/ejoc.202400587

A divergent synthetic route to chondroitin sulfate (CS) disaccharide precursors, including rarer subtypes such as CS-D, has been developed. From common intermediates, a series of thioglycoside D-glucosyl donors and 4,6-O-benzylidene protected D-galac... Read More about Adaptable Synthesis of Chondroitin Sulfate Disaccharide Subtypes Preprogrammed for Regiospecific O‐Sulfation.

Field-domain rapid-scan EPR at 240GHz for studies of protein functional dynamics at room temperature. (2024)
Journal Article
Price, B. D., Sojka, A., Maity, S., Chavez, I. M., Starck, M., Wilson, M. Z., Han, S., & Sherwin, M. S. (2024). Field-domain rapid-scan EPR at 240GHz for studies of protein functional dynamics at room temperature. Journal of Magnetic Resonance, 366, Article 107744. https://doi.org/10.1016/j.jmr.2024.107744

We present field-domain rapid-scan (RS) electron paramagnetic resonance (EPR) at 8.6T and 240GHz. To enable this technique, we upgraded a home-built EPR spectrometer with an FPGA-enabled digitizer and real-time processing software. The software lever... Read More about Field-domain rapid-scan EPR at 240GHz for studies of protein functional dynamics at room temperature..

Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes (2024)
Journal Article
Davidson, R. J., Hsu, Y.-T., Yufit, D. S., & Beeby, A. (2024). Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes. ACS Omega, 9(31), 34098-34105. https://doi.org/10.1021/acsomega.4c04917

A series of trans-RuL(PPh3)2(nitrile) and {RuL(PPh3)2}.2-μ-(nitrile)-based complexes [where L = 2,2′-(3,4-diphenyl-pyrrole-2,5-diyl)dipyridine (dpp), di(pyridin-2-yl)isoindoline-1,3-diimine (bpi), or 4-(4-methoxyphenyl)-6-phenyl-2,2′-bipyridine... Read More about Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes.

Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates (2024)
Journal Article
Hendrikse, R. L., Amador, C., & Wilson, M. R. (2024). Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates. Soft Matter, 20(30), 6044-6058. https://doi.org/10.1039/d4sm00533c

We present a study of micelle formation in alkyl sulfate surfactants using the simulation method of many-body dissipative particle dynamics (MDPD). We parametrise our model by tuning the intermolecular interactions in order to reproduce experimental... Read More about Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates.

Spin density waves and ground state helices in EuGa2.4Al1.6 (2024)
Journal Article
Littlehales, M. T., Moody, S. H., Bereciartua, P. J., Mayoh, D. A., Parkin, Z. B., Blundell, T. J., Unsworth, E., Francoual, S., Balakrishnan, G., Alba Venero, D., & Hatton, P. D. (2024). Spin density waves and ground state helices in EuGa2.4Al1.6. Physical Review Research, 6(3), Article L032015. https://doi.org/10.1103/physrevresearch.6.l032015

The Eu⁢(Ga1−𝑥⁢Al𝑥)4 series is composed of centrosymmetric structures which exhibit a wide range of rich topological phenomena, including some members hosting magnetic skyrmions. In this letter, we investigate the previously unreported intermediate co... Read More about Spin density waves and ground state helices in EuGa2.4Al1.6.

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