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Ligand Chirality Transfer from Solution State to the Crystalline Self‐Assemblies in Circularly Polarized Luminescence (CPL) Active Lanthanide Systems (2024)
Journal Article
Caffrey, D. F., Gorai, T., Rawson, B., Martínez‐Calvo, M., Kitchen, J. A., Murray, N. S., …Gunnlaugsson, T. (2024). Ligand Chirality Transfer from Solution State to the Crystalline Self‐Assemblies in Circularly Polarized Luminescence (CPL) Active Lanthanide Systems. Advanced Science, 11(18), Article 2307448. https://doi.org/10.1002/advs.202307448

The synthesis of a family of chiral and enantiomerically pure pyridyl‐diamide (pda) ligands that upon complexation with europium [Eu(CF3SO3)3] result in chiral complexes with metal centered luminescence is reported; the sets of enantiomers giving ris... Read More about Ligand Chirality Transfer from Solution State to the Crystalline Self‐Assemblies in Circularly Polarized Luminescence (CPL) Active Lanthanide Systems.

Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape (2024)
Journal Article
Beleza, A. A., Pires, B., Almeida, R., Evans, J. S. O., dos Santos, A. M., Frontzek, M., …Belo, J. H. (2024). Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape. Materials Today Physics, 42, Article 101388. https://doi.org/10.1016/j.mtphys.2024.101388

Maximizing the performance of magnetic refrigerators and thermomagnetic energy harvesters is imperative for their successful implementation and can be done by maximizing their operation frequency. One of the features delimiting the frequency and effi... Read More about Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape.

Membrane Transport, Molecular Machines, and Maxwell's Demon (2024)
Journal Article
Borsley, S. (2024). Membrane Transport, Molecular Machines, and Maxwell's Demon. ChemSystemsChem, 6(3), Article e202400004. https://doi.org/10.1002/syst.202400004

The spontaneous generation of transmembrane gradients is an important fundamental research goal for artificial nanotechnology. The active transport processes that give rise to such gradients directly mirror the famous Maxwell's Demon thought experime... Read More about Membrane Transport, Molecular Machines, and Maxwell's Demon.

Developing interactive multimedia learning materials for chemistry pre-lab training (2024)
Journal Article
Fern, N., & Milian, J. L. (2024). Developing interactive multimedia learning materials for chemistry pre-lab training. Enhancing Teaching and Learning in Higher Education, 1, 74-86. https://doi.org/10.62512/etlhe.7

This article is a progress update on a project investigating the impact of embedding interactive pre-lab materials into the preparation resources for 2nd year undergraduate students in an organic chemistry practical module. Materials were developed... Read More about Developing interactive multimedia learning materials for chemistry pre-lab training.

Determination of collision mechanisms at low energies using four-vector correlations (2024)
Journal Article
Jambrina, P. G., Croft, J. F. E., Balakrishnan, N., Guo, H., & Aoiz, F. J. (2024). Determination of collision mechanisms at low energies using four-vector correlations. Faraday Discussions, https://doi.org/10.1039/d3fd00173c

In molecular dynamics, a fundamental question is how the outcome of a collision depends on the relative orientation of the collision partners before their interaction begins (the stereodynamics of the process). The preference for a particular orienta... Read More about Determination of collision mechanisms at low energies using four-vector correlations.

Catalytic pyrolysis of plastic waste using metal-incorporated activated carbons for monomer recovery and carbon nanotube synthesis (2024)
Journal Article
Martínez-Narro, G., Phan, H. H., Hassan, S., Beaumont, S. K., & Phan, A. N. (2024). Catalytic pyrolysis of plastic waste using metal-incorporated activated carbons for monomer recovery and carbon nanotube synthesis. Journal of Environmental Chemical Engineering, 12(2), Article 112226. https://doi.org/10.1016/j.jece.2024.112226

As the global plastic waste crisis intensifies, innovative and sustainable solutions are urgently needed. This study evaluated waste-derived metal-incorporated activated carbon (AC) catalysts for the pyrolysis of mixed plastic waste... Read More about Catalytic pyrolysis of plastic waste using metal-incorporated activated carbons for monomer recovery and carbon nanotube synthesis.

A Chirally Locked Bis-perylene Diimide Macrocycle: Consequences for Chiral Self-Assembly and Circularly Polarized Luminescence (2024)
Journal Article
Penty, S. E., Orton, G. R., Black, D., Pal, R., Zwijnenburg, M. A., & Barendt, T. A. (2024). A Chirally Locked Bis-perylene Diimide Macrocycle: Consequences for Chiral Self-Assembly and Circularly Polarized Luminescence. Journal of the American Chemical Society, 146(8), 5470-5479. https://doi.org/10.1021/jacs.3c13191

Macrocycles containing chiral organic dyes are highly valuable for the development of supramolecular circularly polarized luminescent (CPL) materials, where a preorganized chiral framework is conducive to directing π–π self-assembly and delivering a... Read More about A Chirally Locked Bis-perylene Diimide Macrocycle: Consequences for Chiral Self-Assembly and Circularly Polarized Luminescence.

Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems (2024)
Journal Article
Blankevoort, N., Bastante, P., Davidson, R. J., Salthouse, R. J., Daaoub, A. H. S., Cea, P., …Sadeghi, H. (2024). Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems. ACS Omega, 9(7), 8471-8477. https://doi.org/10.1021/acsomega.3c09760

Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO–LUM... Read More about Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems.

Recent advances in highly-efficient near infrared OLED emitters (2024)
Journal Article
dos Santos, P. L., Stachelek, P., Takeda, Y., & Pander, P. (2024). Recent advances in highly-efficient near infrared OLED emitters. Materials Chemistry Frontiers, 8(7), 1731-1766. https://doi.org/10.1039/d3qm01067h

Near infrared (NIR) light (700–1400 nm) can be used in numerous biological/medical as well as technological applications. In this work we review the most recent examples of highly efficient NIR organic light-emitting diode (OLED) emitters among the m... Read More about Recent advances in highly-efficient near infrared OLED emitters.

Mobility and transport of pharmaceuticals nalidixic acid and niflumic acid in saturated soil columns (2024)
Journal Article
Luo, T., Chen, T., Boily, J., & Hanna, K. (2024). Mobility and transport of pharmaceuticals nalidixic acid and niflumic acid in saturated soil columns. Soil & Environmental Health, 2(1), Article 100060. https://doi.org/10.1016/j.seh.2024.100060

Pharmaceutical compounds often coexist in mixtures rather than as individual entities. However, little is known about their co-adsorption and co-mobility in soil and groundwater. In this study, we investigated the adsorption of a quinolone antibiotic... Read More about Mobility and transport of pharmaceuticals nalidixic acid and niflumic acid in saturated soil columns.

Evidence for Suzuki–Miyaura cross-couplings catalyzed by ligated Pd3-clusters: from cradle to grave (2024)
Journal Article
Jeddi, N., Scott, N. W., Tanner, T., Beaumont, S. K., & Fairlamb, I. J. (2024). Evidence for Suzuki–Miyaura cross-couplings catalyzed by ligated Pd3-clusters: from cradle to grave. Chemical Science, 15(8), 2763-2777. https://doi.org/10.1039/D3SC06447F

Pdn clusters offer unique selectivity and exploitable reactivity in catalysis. Understanding the behavior of Pdn clusters is thus critical for catalysis, applied synthetic organic chemistry and greener outcomes for precious Pd. The Pd3 cluster, [Pd3(... Read More about Evidence for Suzuki–Miyaura cross-couplings catalyzed by ligated Pd3-clusters: from cradle to grave.

Oxide ion dynamics in hexagonal perovskite mixed conductor Ba 7 Nb 4 MoO 20: a comprehensive ab initio molecular dynamics study (2024)
Journal Article
Schwaighofer, B., Appel, M., Gonzalez, M. A., & Radosavljevic Evans, I. (2024). Oxide ion dynamics in hexagonal perovskite mixed conductor Ba 7 Nb 4 MoO 20: a comprehensive ab initio molecular dynamics study. Materials Advances, 5(4), 1676-1682. https://doi.org/10.1039/d3ma00955f

Hexagonal perovskite Ba7Nb4MoO20-related materials are very promising solid electrolytes with high oxide ion conductivity and redox stability, making them potentially applicable in solid oxide fuel cells. Optimizing the properties of this family of m... Read More about Oxide ion dynamics in hexagonal perovskite mixed conductor Ba 7 Nb 4 MoO 20: a comprehensive ab initio molecular dynamics study.

Spectroscopy and dynamics of the hydrated electron at the water/air interface (2024)
Journal Article
Jordan, C. J. C., Coons, M. P., Herbert, J. M., & Verlet, J. R. R. (2024). Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature Communications, 15(1), Article 182. https://doi.org/10.1038/s41467-023-44441-2

The hydrated electron, e–(aq), has attracted much attention as a central species in radiation chemistry. However, much less is known about e–(aq) at the water/air surface, despite its fundamental role in electron transfer processes at interfaces. Usi... Read More about Spectroscopy and dynamics of the hydrated electron at the water/air interface.

Synthesis of 2,2-difluoro-1,3-diketone and 2,2-difluoro-1,3-ketoester derivatives using fluorine gas (2024)
Journal Article
Hampton, A. S., Hodgson, D. R. W., McDougald, G., Wang, L., & Sandford, G. (2024). Synthesis of 2,2-difluoro-1,3-diketone and 2,2-difluoro-1,3-ketoester derivatives using fluorine gas. Beilstein Journal of Organic Chemistry, 20, 460-469. https://doi.org/10.3762/bjoc.20.41

Solutions of 1,3-diketones and 1,3-ketoester derivatives react with fluorine to give the corresponding 2,2-difluoro-1,3-dicarbonyl derivatives in the presence of quinuclidine. Quinuclidine reacts with fluorine in situ to generate a fluoride ion that... Read More about Synthesis of 2,2-difluoro-1,3-diketone and 2,2-difluoro-1,3-ketoester derivatives using fluorine gas.

Amphiphilic Polyurethane with Cluster-Induced Emission for Multichannel Bioimaging in Living Cell Systems. (2023)
Journal Article
Jiang, N., Li, K., Wang, J., Zhu, Y., Zhu, C., Xu, Y., & Bryce, M. R. (2024). Amphiphilic Polyurethane with Cluster-Induced Emission for Multichannel Bioimaging in Living Cell Systems. ACS Macro Letters, 13(1), 52-57. https://doi.org/10.1021/acsmacrolett.3c00657

The development of single-component materials with low cytotoxicity and multichannel fluorescence imaging capability is a research hotspot. In the present work, highly electron-deficient pyrazine monomers were covalently connected into a polyurethane... Read More about Amphiphilic Polyurethane with Cluster-Induced Emission for Multichannel Bioimaging in Living Cell Systems..

Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals (2023)
Journal Article
Tozer, D. J. (2023). Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals. The Journal of Chemical Physics, 159(24), Article 244102. https://doi.org/10.1063/5.0179111

Parr and Ghosh [Phys. Rev. A. 51 3564 (1995)] demonstrated that when near-exact electron densities and potentials are used, the exchange-correlation energies of first- and second-row atoms are well-described by a combination of the Fermi-Amaldi funct... Read More about Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals.

Large area arrays of discrete single-molecule junctions derived from host-guest complexes. (2023)
Journal Article
Escorihuela, E., Del Barrio, J., Davidson, R. J., Beeby, A., Low, P. J., Prez-Murano, F., Cea, P., & Martin, S. (2024). Large area arrays of discrete single-molecule junctions derived from host-guest complexes. Nanoscale, 16(3), 1238-1246. https://doi.org/10.1039/d3nr05122f

The desire to continually reduce the lower limits of semiconductor integrated circuit (IC) fabrication methods continues to inspire interest in unimolecular electronics as a platform technology for the realization of future (opto)electronic devices.... Read More about Large area arrays of discrete single-molecule junctions derived from host-guest complexes..

Unlocking same‐sign CPL: solvent effects on spectral form and racemisation kinetics in nine‐coordinate chiral europium(III) complexes (2023)
Journal Article
De Rosa, D. F., Starck, M., Parker, D., & Pal, R. (2024). Unlocking same‐sign CPL: solvent effects on spectral form and racemisation kinetics in nine‐coordinate chiral europium(III) complexes. Chemistry - A European Journal, 30(9), Article e202303227. https://doi.org/10.1002/chem.202303227

Understanding the factors that shape the circularly polarised luminescence (CPL) emission profiles of europium(III)-based CPL emitters to have specific sign properties, e. g. monosignate individual CPL transitions, is key to design novel complexes fo... Read More about Unlocking same‐sign CPL: solvent effects on spectral form and racemisation kinetics in nine‐coordinate chiral europium(III) complexes.

Cluster-induced aggregation in polyurethane derivatives with multicolour emission and ultra-long organic room temperature phosphorescence (2023)
Journal Article
Jiang, N., Li, K., Wang, J., Li, C., Xu, X., Xu, Y., & Bryce, M. R. (2023). Cluster-induced aggregation in polyurethane derivatives with multicolour emission and ultra-long organic room temperature phosphorescence. Journal of Materials Chemistry C Materials for optical and electronic devices, https://doi.org/10.1039/d3tc04141g

Non-conjugated luminescent polymers (NCLPs) have the advantages of simple synthesis, optical tunability, and excellent processability. However, the underlying luminous mechanism in NCLPs remains obscure and it is a considerable challenge to obtain NC... Read More about Cluster-induced aggregation in polyurethane derivatives with multicolour emission and ultra-long organic room temperature phosphorescence.