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Reactive prodrug strategy for addictive manufactured controlled release devices (2024)
Presentation / Conference Contribution
Di, M., Cuzzucoli Crucitti, V., Krumins, E., Lion, A., Wildman, R., Taresco, V., & He, Y. (2024, August). Reactive prodrug strategy for addictive manufactured controlled release devices. Paper presented at International Conference on Computational & Experimental Engineering and Sciences 2024, Singapore

A High Capacity Gas Diffusion Electrode for Li–O2 Batteries (2024)
Journal Article
Jenkins, M., Dewar, D., Lagnoni, M., Yang, S., Rees, G. J., Bertei, A., Johnson, L. R., Gao, X., & Bruce, P. G. (2024). A High Capacity Gas Diffusion Electrode for Li–O2 Batteries. Advanced Materials, 36(41), Article 2405715. https://doi.org/10.1002/adma.202405715

The very high theoretical specific energy of the lithium–air (Li–O2) battery (3500 Wh kg−1) compared with other batteries makes it potentially attractive, especially for the electrification of flight. While progress has been made in realizing the Li–... Read More about A High Capacity Gas Diffusion Electrode for Li–O2 Batteries.

A thermophysical investigation of weakly coordinated metals in ionic liquids (2024)
Journal Article
Clarke, C. J., Clayton, T., Palmer, M. J., Lovelock, K. R., & Licence, P. (2024). A thermophysical investigation of weakly coordinated metals in ionic liquids. Chemical Science, 15(34), 13832-13840. https://doi.org/10.1039/d4sc03588g

Ionic liquids can solvate metals without strongly coordinating them, which gives a rare opportunity to probe the complexity of weakly coordinated metals through characterisation of liquid properties. In this work we use bis(trifluoromethanesulfonyl)i... Read More about A thermophysical investigation of weakly coordinated metals in ionic liquids.

Room temperature compressed air-stable conductive copper films for flexible electronics (2024)
Journal Article
Pereira, H. J., Makarovsky, O., Amabilino, D. B., & Newton, G. N. (2024). Room temperature compressed air-stable conductive copper films for flexible electronics. npj Flexible Electronics, 8, Article 44. https://doi.org/10.1038/s41528-024-00331-1

The state-of-the-art technology of fabricating printed copper electronics is focussed largely on thermal sintering restricting transition towards heat sensitive flexible substrates. Herein we report a pioneering technology which eliminates the need f... Read More about Room temperature compressed air-stable conductive copper films for flexible electronics.

Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent (2024)
Journal Article
Mehner, F., Hopkins, B., Reynolds-Green, M., Keddie, D. J., Howdle, S. M., & Gaitzsch, J. (2024). Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent. Polymer, 309, Article 127373. https://doi.org/10.1016/j.polymer.2024.127373

Radical ring opening polymerisation (RROP) of cyclic ketene acetals (CKAs) is an attractive technique to synthesize branched, (bio)degradable polyesters. However, CKAs as monomers of RROP suffer from hydrolysis lability, making aqueous heterogeneous... Read More about Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent.

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins (2024)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, 128(30), 7350-7361. https://doi.org/10.1021/acs.jpcb.4c02582

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to ob... Read More about An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.

Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings (2024)
Journal Article
Pin-Nó, M., Jacob, P. L., Taresco, V., Kastelijn, M., Nabuurs, T., Surti, C., Bilney, J., Daly, J., Keddie, D. J., Howdle, S. M., & Stockman, R. A. (2024). Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings. RSC Sustainability, 2(9), 2515-2523. https://doi.org/10.1039/D4SU00210E

An improved synthesis of the pinene-derived monomers (3-pinanyl acrylate 1 and 3-pinanyl methacrylate 2), replacing hazardous and/or expensive reagents from established methods with cheaper, more innocuous and sustainable reagents, is reported; the m... Read More about Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings.

Strategies for producing high value small molecules in microalgae (2024)
Journal Article
O'Neill, E., & Cagney, M. (2024). Strategies for producing high value small molecules in microalgae. Plant Physiology and Biochemistry, 214, Article 108942. https://doi.org/10.1016/j.plaphy.2024.108942

Eukaryotic microalgae are a diverse group of organisms that can be used for the sustainable production of a wide range of high value compounds, including lipids, flavours and colourants, bioplastics and cosmetics. Optimising total biomass production... Read More about Strategies for producing high value small molecules in microalgae.

Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation (2024)
Journal Article
Hobson, A. L., Hussain, H., Mousley, P. J., Duncan, D. A., Braim, M., Costantini, G., Nicklin, C., & Woodruff, D. P. (2024). Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation. ACS Omega, 9(29), 32193-32200. https://doi.org/10.1021/acsomega.4c04860

A structure determination of the commensurate phase formed by 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane (F4TCNQ) absorbed on Ag(111) is reported. Initial characterization was performed using low-energy electron diffraction and synchrotron... Read More about Structure Determination of F4TCNQ on Ag(111): A Systematic Trend in Metal Adatom Incorporation.

Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution (2024)
Journal Article
Kronawitter, S. M., Park, S., Hallweger, S. A., Myatt, E., Pitcairn, J., Cliffe, M. J., Daisenberger, D., Drees, M., & Kieslich, G. (2024). Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution. Materials Advances, 5(16), 6440-6445. https://doi.org/10.1039/d4ma00587b

Molecular perovskites are important materials in the area of barocalorics, improper ferroelectrics and ferroelastics, where the search for principles that link composition, structure and mechanical properties is a key challenge. Herein, we report the... Read More about Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution.

Controlling Noncollinear Ferromagnetism in van der Waals Metal-Organic Magnets (2024)
Journal Article
Pitcairn, J., Ongkiko, M. A., Iliceto, A., Speakman, P. J., Calder, S., Cochran, M. J., Paddison, J. A., Liu, C., Argent, S. P., Morris, A. J., & Cliffe, M. J. (2024). Controlling Noncollinear Ferromagnetism in van der Waals Metal-Organic Magnets. Journal of the American Chemical Society, 146(28), 19146–19159. https://doi.org/10.1021/jacs.4c04102

Van der Waals (vdW) magnets both allow exploration of fundamental 2D physics and offer a route toward exploiting magnetism in next generation information technology, but vdW magnets with complex, noncollinear spin textures are currently rare. We repo... Read More about Controlling Noncollinear Ferromagnetism in van der Waals Metal-Organic Magnets.

Modeling interactions between rubidium atom and magnetometer cell wall molecules (2024)
Journal Article
David, G., Wibowo-Teale, A. M., & Rogers, D. M. (2024). Modeling interactions between rubidium atom and magnetometer cell wall molecules. Journal of Chemical Physics, 161(1), Article 014301. https://doi.org/10.1063/5.0201903

Magnetometer cell wall coat molecules play an important role in preserving the lifetime of pumped alkali metal atoms for use in magnetometers that are capable of measuring very small magnetic fields. The goal of this study is to help rationalize the... Read More about Modeling interactions between rubidium atom and magnetometer cell wall molecules.

All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines (2024)
Presentation / Conference Contribution
Kudrynskyi, Z. R., Connor, P. H., Cooper, T. P., Wadge, M. D., Kerfoot, J., Zheng, X., Felfel, R. M., Korolkov, V. V., Kubal, M., Gerada, C., & Grant, D. M. (2024, June). All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines. Presented at 2024 IEEE 5th International Conference on Dielectrics (ICD), Toulouse, France

This paper introduces the concept of ‘All-Inorganic Electrical Insulation (EI) System’ to enable the next generation of high-power-density electrical machines (EMs) that can operate at extreme conditions, namely high voltages (V) up to 1 kV DC and hi... Read More about All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines.

Benzene-1,2,4,5-tetrol (2024)
Journal Article
Weare, B. L., Hoggett, S., Cull, W. J., Argent, S. P., Khlobystov, A. N., & Brown, P. D. (2024). Benzene-1,2,4,5-tetrol. IUCrData, 9(6), Article x240612. https://doi.org/10.1107/S2414314624006126

The crystal structure of the title compound was determined at 120 K. It crystallizes in the triclinic space group P\overline{1} with four independent molecules in the asymmetric unit. In the crystal, each symmetry-unique molecule forms π–π stacks on... Read More about Benzene-1,2,4,5-tetrol.

Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue (2024)
Journal Article
Zhang, Z., Craig, I., Zhou, T., Holt, M., Flores, R., Sheridan, E., Inzani, K., Huang, X., Nag, J., Prasad, B., Griffin, S. M., & Ramesh, R. (2024). Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue. Advanced Electronic Materials, Article 2300877. https://doi.org/10.1002/aelm.202300877

As a promising candidate for nonvolatile memory devices, the hafnia-based ferroelectric system has recently been a hot research topic. Although significant progress has been made over the past decade, the endurance problem is still an obstacle to its... Read More about Phase Transformation Driven by Oxygen Vacancy Redistribution as the Mechanism of Ferroelectric Hf0.5Zr0.5O2 Fatigue.

Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction (2024)
Journal Article
Burwell, T., Thangamuthu, M., Aliev, G. N., Ghaderzadeh, S., Kohlrausch, E. C., Chen, Y., Theis, W., Norman, L. T., Alves Fernandes, J., Besley, E., Licence, P., & Khlobystov, A. N. (2024). Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction. Communications Chemistry, 7(1), Article 140. https://doi.org/10.1038/s42004-024-01218-y

A key strategy for minimizing our reliance on precious metals is to increase the fraction of surface atoms and improve the metal-support interface. In this work, we employ a solvent/ligand/counterion-free method to deposit copper in the atomic form d... Read More about Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction.

Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans (2024)
Journal Article
Arnold, R. E., Saska, J., Mesquita-Ribeiro, R., Dajas-Bailador, F., Taylor, L., Lewis, W., Argent, S., Shao, H., Houk, K. N., & Denton, R. M. (2024). Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans. Chemical Science, 15(30), 11783-11793. https://doi.org/10.1039/d4sc03232b

We report the first total syntheses of simonsol F (3), simonsinol (5), fargenin (4), and macranthol (6) in addition to syntheses of simonsol C (2), simonsol G (1), and honokiol (14). The syntheses are based upon a phosphonium ylide-mediated cascade r... Read More about Total synthesis, biological evaluation and biosynthetic re-evaluation of Illicium-derived neolignans.

Artificial intelligence for small molecule anticancer drug discovery (2024)
Journal Article
Duo, L., Liu, Y., Ren, J., Tang, B., & Hirst, J. D. (2024). Artificial intelligence for small molecule anticancer drug discovery. Expert Opinion on Drug Discovery, 19(8), 933-948. https://doi.org/10.1080/17460441.2024.2367014

Introduction: The transition from conventional cytotoxic chemotherapy to targeted cancer therapy with small-molecule anticancer drugs has enhanced treatment outcomes. This approach, which now dominates cancer treatment, has several advantages. Despit... Read More about Artificial intelligence for small molecule anticancer drug discovery.

Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole (2024)
Journal Article
Powis, I., Shaw, D. A., Townsend, D., & Holland, D. M. P. (2025). Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole. Molecular Physics, 123(2), Article e2353878. https://doi.org/10.1080/00268976.2024.2353878

The valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole have been studied by employing synchrotron radiation to measure the absolute photoabsorption cross-section of each molecule, from threshold up to an energy of... Read More about Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole.