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Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states. Journal of Chemical Physics, 154(22), Article 224305. https://doi.org/10.1063/5.0050654

The electronic spectrum associated with the S1 ← S0 (Ã1A2←X̃1A1) one-photon transition of jet-cooled N-methylpyrrole is investigated using laser-induced fluorescence (LIF) and (1 + 1) resonance-enhanced multiphoton ionization (REMPI) spectroscopy; in... Read More about Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states.

Wear performance of graphene nano platelets incorporated WC-Co coatings deposited by hybrid high velocity oxy fuel thermal spray (2021)
Journal Article
Derelizade, K., Venturi, F., Wellman, R. G., Kholobysov, A., & Hussain, T. (2021). Wear performance of graphene nano platelets incorporated WC-Co coatings deposited by hybrid high velocity oxy fuel thermal spray. Wear, 482-483, Article 203974. https://doi.org/10.1016/j.wear.2021.203974

WC-Co coatings have been used as wear resistant coatings in aero engines for decades, and research is still ongoing to further improve the performance of these coatings through compositional modifications to reduce wear. The coatings are used for unl... Read More about Wear performance of graphene nano platelets incorporated WC-Co coatings deposited by hybrid high velocity oxy fuel thermal spray.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere (2021)
Journal Article
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., …Besley, E. (2021). The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere. Atmospheric Chemistry and Physics, 21(11), 8735-8745. https://doi.org/10.5194/acp-21-8735-2021

Agglomeration of charged ice and dust particles in the mesosphere and lower thermosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted wh... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere.

Silver- and Zinc-Decorated Polyurethane Ionomers with Tunable Hard/Soft Phase Segregation (2021)
Journal Article
Rapone, I., Taresco, V., Lisio, V. D., Piozzi, A., & Francolini, I. (2021). Silver- and Zinc-Decorated Polyurethane Ionomers with Tunable Hard/Soft Phase Segregation. International Journal of Molecular Sciences, 22(11), 1-16. https://doi.org/10.3390/ijms22116134

Segmented polyurethane ionomers find prominent applications in the biomedical field since they can combine the good mechanical and biostability properties of polyurethanes (PUs) with the strong hydrophilicity features of ionomers. In this work, PU io... Read More about Silver- and Zinc-Decorated Polyurethane Ionomers with Tunable Hard/Soft Phase Segregation.

Reduced Two-Electron Interactions in Anharmonic Molecular Vibrational Calculations Involving Localized Normal Coordinates (2021)
Journal Article
Hanson-Heine, M. W. D. (2021). Reduced Two-Electron Interactions in Anharmonic Molecular Vibrational Calculations Involving Localized Normal Coordinates. Journal of Chemical Theory and Computation, 17(7), 4383-4391. https://doi.org/10.1021/acs.jctc.1c00314

Spatially localized vibrational normal mode coordinates are shown to reduce the importance of calculating the full set of two-electron terms in the molecular electronic Schrödinger equation. Electron correlation and dispersion interactions become les... Read More about Reduced Two-Electron Interactions in Anharmonic Molecular Vibrational Calculations Involving Localized Normal Coordinates.

Poly (glycerol adipate) (PGA) backbone modifications with a library of functional diols: Chemical and physical effects (2021)
Journal Article
Jacob, P. L., Ruiz Cantu, L. A., Pearce, A. K., He, Y., Lentz, J. C., Moore, J. C., …Taresco, V. (2021). Poly (glycerol adipate) (PGA) backbone modifications with a library of functional diols: Chemical and physical effects. Polymer, 228, Article 123912. https://doi.org/10.1016/j.polymer.2021.123912

Enzymatically synthesised poly(glycerol adipate) (PGA) has shown a palette of key desirable properties required for a biomaterial to be considered a ‘versatile polymeric tool’ in the field of drug delivery. PGA and its variations can self-assemble in... Read More about Poly (glycerol adipate) (PGA) backbone modifications with a library of functional diols: Chemical and physical effects.

Functionalisable Epoxy-rich Electrospun Fibres Based on Renewable Terpene for Multi-Purpose Applications (2021)
Journal Article
Montanari, U., Cocchi, D., Brugo, T. M., Pollicino, A., Taresco, V., Romero Fernandez, M., …Gualandi, C. (2021). Functionalisable Epoxy-rich Electrospun Fibres Based on Renewable Terpene for Multi-Purpose Applications. Polymers, 13(11), Article 1804. https://doi.org/10.3390/polym13111804

New bio-based polymers capable of either outperforming fossil-based alternatives or possessing new properties and functionalities are of relevant interest in the framework of the circular economy. In this work, a novel bio-based polycarvone acrylate... Read More about Functionalisable Epoxy-rich Electrospun Fibres Based on Renewable Terpene for Multi-Purpose Applications.

Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements (2021)
Journal Article
Besley, N. A. (2021). Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements. Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.1c00171

The capability to determine core–electron binding energies (CEBEs) is vital in the analysis of X-ray photoelectron spectroscopy, and the continued development of light sources has made inner shell spectroscopy of heavier elements increasingly accessi... Read More about Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements.

Mapping the interaction between eukaryotic initiation factor 4A (eIF4A) and the inhibitor hippuristanol using carbene footprinting and mass spectrometry (2021)
Journal Article
Lloyd, J. R., Hogan, A., Paschalis, V., Bellamy-Carter, J., Bottley, A., Seymour, G. B., …Oldham, N. J. (2021). Mapping the interaction between eukaryotic initiation factor 4A (eIF4A) and the inhibitor hippuristanol using carbene footprinting and mass spectrometry. Proteomics, 21(21-22), Article 2000288. https://doi.org/10.1002/pmic.202000288

Protein-ligand interactions are central to protein activity and cell functionality. Improved knowledge of these relationships greatly benefits our understanding of key biological processes and aids in rational drug design towards the treatment of cli... Read More about Mapping the interaction between eukaryotic initiation factor 4A (eIF4A) and the inhibitor hippuristanol using carbene footprinting and mass spectrometry.

Biocatalytic access to betazole using a one-pot multienzymatic system in continuous flow (2021)
Journal Article
Romero-Fernandez, M., & Paradisi, F. (2021). Biocatalytic access to betazole using a one-pot multienzymatic system in continuous flow. Green Chemistry, 23(12), 4594-4603. https://doi.org/10.1039/d1gc01095f

As an alternative to classical synthetic approaches for the production of betazole drug, a one-pot biocatalytic system for this pharmaceutical molecule from its alcohol precursor has been developed. An ω-transaminase, an alcohol dehydrogenase and a w... Read More about Biocatalytic access to betazole using a one-pot multienzymatic system in continuous flow.

Solar Driven Photocatalytic Activity of Porphyrin Sensitized TiO2: Experimental and Computational Studies (2021)
Journal Article
Otieno, S., Lanterna, A. E., Mack, J., Derese, S., Amuhaya, E. K., Nyokong, T., & Scaiano, J. C. (2021). Solar Driven Photocatalytic Activity of Porphyrin Sensitized TiO2: Experimental and Computational Studies. Molecules, 26(11), Article 3131. https://doi.org/10.3390/molecules26113131

The absence of a secure long-term sustainable energy supply is recognized as a major worldwide technological challenge. The generation of H2 through photocatalysis is an environmentally friendly alternative that can help solve the energy problem. Thu... Read More about Solar Driven Photocatalytic Activity of Porphyrin Sensitized TiO2: Experimental and Computational Studies.

Conformer-dependent vacuum ultraviolet photodynamics and chiral asymmetries in pure enantiomers of gas phase proline (2021)
Journal Article
Hadidi, R., Božanić,, D. K., Ganjitabar, H., Garcia, G. A., Powis, I., & Nahon, L. (2021). Conformer-dependent vacuum ultraviolet photodynamics and chiral asymmetries in pure enantiomers of gas phase proline. Communications Chemistry, 4(1), Article 72. https://doi.org/10.1038/s42004-021-00508-z

Proline is a unique amino-acid, with a secondary amine fixed within a pyrrolidine ring providing specific structural properties to proline-rich biopolymers. Gas-phase proline possesses four main H-bond stabilized conformers differing by the ring puck... Read More about Conformer-dependent vacuum ultraviolet photodynamics and chiral asymmetries in pure enantiomers of gas phase proline.

Scale-up of a photochemical flow reactor for the production of lignin-coated titanium dioxide as a sunscreen ingredient (2021)
Journal Article
Fournier, K., Marina, N., Joshi, N., Berthiaume, V. R., Currie, S., Lanterna, A. E., & Scaiano, J. C. (2021). Scale-up of a photochemical flow reactor for the production of lignin-coated titanium dioxide as a sunscreen ingredient. Journal of Photochemistry and Photobiology, 7, Article 100040. https://doi.org/10.1016/j.jpap.2021.100040

Lignin-protected TiO2 can reduce the release of free radicals photogenerated by TiO2. This can be achieved through the intrinsic absorption of lignin that acts as an antioxidant strategically located on the surface of TiO2 particles while retaining –... Read More about Scale-up of a photochemical flow reactor for the production of lignin-coated titanium dioxide as a sunscreen ingredient.

Ubiquitin-Mediated Control of ETS Transcription Factors: Roles in Cancer and Development (2021)
Journal Article
Ducker, C., & Shaw, P. E. (2021). Ubiquitin-Mediated Control of ETS Transcription Factors: Roles in Cancer and Development. International Journal of Molecular Sciences, 22(10), Article 5119. https://doi.org/10.3390/ijms22105119

Genome expansion, whole genome and gene duplication events during metazoan evolution produced an extensive family of ETS genes whose members express transcription factors with a conserved winged helix-turn-helix DNA-binding domain. Unravelling their... Read More about Ubiquitin-Mediated Control of ETS Transcription Factors: Roles in Cancer and Development.

Decoupling manufacturing from application in additive manufactured antimicrobial materials (2021)
Journal Article
Wales, D. J., Miralles-Comins, S., Franco-Castillo, I., Cameron, J. M., Cao, Q., Karjalainen, E., …Sans, V. (2021). Decoupling manufacturing from application in additive manufactured antimicrobial materials. Biomaterials Science, 9(16), 5397-5406. https://doi.org/10.1039/d1bm00430a

3D printable materials based on polymeric ionic liquids (PILs) capable of controlling the synthesis and stabilisation of silver nanoparticles (AgNPs) and their synergistic antimicrobial activity are reported. The interaction of the ionic liquid moiet... Read More about Decoupling manufacturing from application in additive manufactured antimicrobial materials.

RAFT polymerisation of renewable terpene (meth)acrylates and the convergent synthesis of methacrylate-acrylate-methacrylate triblock copolymers (2021)
Journal Article
Atkinson, R. L., Monaghan, O., Elsmore, M. T., Topham, P. D., Toolan, D. T. W., Derry, M. J., …Howdle, S. M. (2021). RAFT polymerisation of renewable terpene (meth)acrylates and the convergent synthesis of methacrylate-acrylate-methacrylate triblock copolymers. Polymer Chemistry, 12(21), 3177-3189. https://doi.org/10.1039/d1py00326g

Terpenes are ideal candidates for sustainable polymer feedstocks, due to their natural abundance and availability from existing waste streams. Previously, we have shown that a range of terpene(meth)acrylate monomers can be synthesised from the most c... Read More about RAFT polymerisation of renewable terpene (meth)acrylates and the convergent synthesis of methacrylate-acrylate-methacrylate triblock copolymers.

Revealing the true impact of interstitial and substitutional nitrogen doping in TiO2 on photoelectrochemical applications (2021)
Journal Article
Khan, S., Lemes Ruwer, T., Khan, N., Köche, A., Lodge, R. W., Coelho-Júnior, H., …Fernandes, J. A. (2021). Revealing the true impact of interstitial and substitutional nitrogen doping in TiO2 on photoelectrochemical applications. Journal of Materials Chemistry A, 9(20), 12214-12224. https://doi.org/10.1039/d0ta11494d

Application of photocatalysts that strongly absorb within the visible range is a common strategy to improve the efficiency of photoelectrochemical (PEC) systems; this may translate to high photocurrents, but it is not always the case. Here, we show t... Read More about Revealing the true impact of interstitial and substitutional nitrogen doping in TiO2 on photoelectrochemical applications.

Physicochemical design rules for the formulation of novel salt particles with optimised saltiness (2021)
Journal Article
Hurst, K. E., Ayed, C., Derbenev, I. N., Hewson, L., & Fisk, I. D. (2021). Physicochemical design rules for the formulation of novel salt particles with optimised saltiness. Food Chemistry, 360, Article 129990. https://doi.org/10.1016/j.foodchem.2021.129990

Novel sodium reduction strategies are urgently required by the food industry. We hypothesised that redesigning salt crystals (size, density, hydrophobicity and flow properties) will offer a new route to increase saltiness and therefore reduce sodium.... Read More about Physicochemical design rules for the formulation of novel salt particles with optimised saltiness.