Light-Harvesting Antennae using the Host-Guest Chemistry of Mesoporous Organosilica (2017)
Journal Article
Cucinotta, F., Jarman, B. P., Caplan, C., Cooper, S. J., Riggs, H. J., Martinelli, J., …Puntoriero, F. (2018). Light-Harvesting Antennae using the Host-Guest Chemistry of Mesoporous Organosilica. ChemPhotoChem, 2(3), 196-206. https://doi.org/10.1002/cptc.201700144

This study presents two series of new host–guest chromophoric systems, where BODIPY dyes are organized into mesoporous silica. The dyes self‐assemble with surfactants to generate micellar templates that can direct the formation of the silica networks... Read More about Light-Harvesting Antennae using the Host-Guest Chemistry of Mesoporous Organosilica.

Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase (2017)
Journal Article
Boyd, N. J., & Wilson, M. R. (2018). Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase. Physical Chemistry Chemical Physics, 20(3), 1485-1496. https://doi.org/10.1039/c7cp07496d

The GAFF-LCFF force field [N. J. Boyd et al., Phys. Chem. Chem. Phys., 2015, 17, 24851] is tested and further improved for use in the simulation of bent-core liquid crystal mesogens. Atomistic simulations are carried out on four systems of bent-core... Read More about Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.

End-Functionalized Chains via Anionic Polymerization: Can the Problems with Using Diphenylethylene Derivatives be Solved by using Bisphenol F? (2017)
Journal Article
Pagliarulo, A., & Hutchings, L. R. (2018). End-Functionalized Chains via Anionic Polymerization: Can the Problems with Using Diphenylethylene Derivatives be Solved by using Bisphenol F?. Macromolecular Chemistry and Physics, 219(1), Article 1700386. https://doi.org/10.1002/macp.201700386

The controlled functionalization of polymers via anionic polymerization draws great attention not only because of the importance of introducing functionality into otherwise unfunctionalized polymers, but also because of the possibility to use the res... Read More about End-Functionalized Chains via Anionic Polymerization: Can the Problems with Using Diphenylethylene Derivatives be Solved by using Bisphenol F?.

The Roles of Blending and of Molecular Weight Distribution on Craze Initiation (2017)
Journal Article
Sánchez-Valencia, A., Smerdova, O., Hutchings, L. R., & De Focatiis, D. S. (2017). The Roles of Blending and of Molecular Weight Distribution on Craze Initiation. Macromolecules, 50(23), 9507-9514. https://doi.org/10.1021/acs.macromol.7b01289

Craze initiation stress was measured in three-point bending isochronal creep tests on a series of entangled bimodal blends of polystyrenes of narrow dispersity, on three polystyrenes of broad dispersity, and on four blends of polystyrenes of broad di... Read More about The Roles of Blending and of Molecular Weight Distribution on Craze Initiation.

Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors (2017)
Journal Article
Sturala, J., Etherington, M. K., Bismillah, A. N., Higginbotham, H. F., Trewby, W. J., Aguilar, J. A., …McGonigal, P. R. (2017). Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors. Journal of the American Chemical Society, 139(49), 17882-17889. https://doi.org/10.1021/jacs.7b08570

Small, apolar aromatic groups, such as phenyl rings, are commonly included in the structures of fluorophores in order to impart hindered intramolecular rotations, leading to desirable solid-state luminescence properties. However, they are not normall... Read More about Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors.

Boric Acid Co-crystals in Guar Gelation (2017)
Journal Article
Perrin, A., Goodwin, M. J., Musa, O. M., Yufit, D. S., & Steed, J. W. (2017). Boric Acid Co-crystals in Guar Gelation. CrystEngComm, 19(47), 7125-7131. https://doi.org/10.1039/c7ce01858d

A series of bis(pyrrolidone) and ε-caprolactam co-crystals of boric acid and 1,4-phenylenediboronic acid are reported. The high polarity of the lactam carbonyl group is highly complementary to the boronic acid hydrogen bond donor functionalities and... Read More about Boric Acid Co-crystals in Guar Gelation.

Scrolling of supramolecular lamellae in the hierarchical self-assembly of fibrous gels (2017)
Journal Article
Jones, C. D., Kennedy, S. R., Walker, M., Yufit, D. S., & Steed, J. W. (2017). Scrolling of supramolecular lamellae in the hierarchical self-assembly of fibrous gels. Chem, 3(4), 603-628. https://doi.org/10.1016/j.chempr.2017.09.001

Gels are extremely important soft materials with everyday applications in areas such as soaps, lubricants, catalysis, and the oilfield chemistry. Although gels are commonly based on polymers, there is a great deal of interest in small-molecule gelato... Read More about Scrolling of supramolecular lamellae in the hierarchical self-assembly of fibrous gels.

Optimising Minimal Building Blocks for Addressable Self-Assembly (2017)
Journal Article
Madge, J., & Miller, M. A. (2017). Optimising Minimal Building Blocks for Addressable Self-Assembly. Soft Matter, 13(42), 7780-7792. https://doi.org/10.1039/c7sm01646h

Addressable structures are characterised by the set of unique components from which they are built and by the specific location that each component occupies. For an addressable structure to self-assemble, its constituent building blocks must be encod... Read More about Optimising Minimal Building Blocks for Addressable Self-Assembly.

Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases (2017)
Journal Article
Goodwin, M. J., Steed, B. W., Yufit, D. S., Musa, O. M., Berry, D. J., & Steed, J. W. (2017). Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases. Crystal Growth and Design, 17(10), 5552-5558. https://doi.org/10.1021/acs.cgd.7b01103

Povidone-iodine is a widely used antiseptic and on the World Health Organization’s List of Essential Medicines. We report the X-ray crystal structure of a two-monomer unit model compound showing that the structure of povidone-iodine comprises protona... Read More about Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases.

Gelation by histidine-derived ureas (2017)
Journal Article
Coubrough, H. M., Jones, C. D., Yufit, D. S., & Steed, J. W. (2018). Gelation by histidine-derived ureas. Supramolecular Chemistry, 30(5-6), 384-394. https://doi.org/10.1080/10610278.2017.1376062

A series of l-histidine-derived monoureas are described which exhibit versatile organogelation peroperties when the substituent directly attached to the urea is an aliphatic group. Arylureas exhibit a tendency to bind chloride anion.

Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films (2017)
Journal Article
Mahon, C. S., McGurk, C. J., Watson, S. M., Fascione, M. A., Sakonsinsiri, C., Turnbull, W. B., & Fulton, D. A. (2017). Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films. Angewandte Chemie International Edition, 56(42), 12913-12918. https://doi.org/10.1002/anie.201706379

We describe single‐chain polymer nanoparticles (SCNPs) possessing intramolecular dynamic covalent crosslinks that can transform into polymer films through a molecular recognition‐mediated crosslinking process. The SCNPs utilise molecular recognition... Read More about Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films.

Flow-Assisted Synthesis: A Key Fragment of SR 142948A (2017)
Journal Article
Kitching, M. O., Dixon, O. E., Baumann, M., & Baxendale, I. R. (2017). Flow-Assisted Synthesis: A Key Fragment of SR 142948A. European Journal of Organic Chemistry, 2017(44), 6540-6553. https://doi.org/10.1002/ejoc.201700904

We report a series of multi-step flow operations to deliver an advanced hydrazine intermediate used in the assembly of the neurotensin modulator SR 142948A. Several new reactor configurations have enabled chemical transformations that would be otherw... Read More about Flow-Assisted Synthesis: A Key Fragment of SR 142948A.

Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine (2017)
Journal Article
De Bo, G., Gall, M. A., Kitching, M. O., Kuschel, S., Leigh, D. A., Tetlow, D. J., & Ward, J. W. (2017). Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine. Journal of the American Chemical Society, 139(31), 10875-10879. https://doi.org/10.1021/jacs.7b05850

We report on the synthesis and operation of a three-barrier, rotaxane-based, artificial molecular machine capable of sequence-specific β-homo (β3) peptide synthesis. The machine utilizes nonproteinogenic β3-amino acids, a class of amino acids not gen... Read More about Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine.

Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes (2017)
Journal Article
Robertson, B., Thompson, R. L., McLeish, T. C., & Robinson, I. (2017). Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes. Journal of Rheology, 61(5), 931-945. https://doi.org/10.1122/1.4995603

This paper describes the theoretical prediction, finite element simulation, and experimental studies of extrudate swell in monodisperse and bidisperse polystyrenes. We present a molecular approach to understanding extrudate swell using the tube-model... Read More about Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes.

Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions (2017)
Journal Article
Johns, A. S., & Bain, C. D. (2017). Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions. ACS Applied Materials and Interfaces, 9(27), 22918-22926. https://doi.org/10.1021/acsami.7b04454

Ink-jet printing of high-molecular-weight polymers is inhibited by the extensional elasticity of the polymer chains. This article describes how emulsions can be used to print high-molecular-weight polymers at much higher concentrations than is possib... Read More about Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions.

Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches (2017)
Journal Article
Potter, T. D., Tasche, J., Barrett, E. L., Walker, M., & Wilson, M. R. (2017). Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches. Liquid Crystals, 44(12-13), 1979-1989. https://doi.org/10.1080/02678292.2017.1342005

Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop a new coarse-grained model based o... Read More about Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches.

GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy (2017)
Journal Article
Aguilar, J. A., Belda, R., García-España, E., Morris, G. A., & Steed, J. W. (2017). GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy. Chemistry - A European Journal, 23(32), 7755-7760. https://doi.org/10.1002/chem.201700642

The self-assembling tendencies of guanosine-5'-monophosphate (GMP) can be drastically increased using polyamines, with potential applications in the production of biocompatible smart materials, as well as for the design of anti-tumoral drugs based on... Read More about GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy.

New Blatter-type radicals from a bench-stable carbene (2017)
Journal Article
Grant, J. A., Lu, Z., Tucker, D. E., Hockin, B. M., Yufit, D. S., Fox, M. A., …O'Donoghue, A. C. (2017). New Blatter-type radicals from a bench-stable carbene. Nature Communications, 8, Article 15088. https://doi.org/10.1038/ncomms15088

Stable benzotriazinyl radicals (Blatter’s radicals) recently attracted considerable interest as building blocks for functional materials. The existing strategies to derivatize Blatter’s radicals are limited, however, and synthetic routes are complex.... Read More about New Blatter-type radicals from a bench-stable carbene.

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites (2017)
Journal Article
Güryel, S., Walker, M., Geerlings, P., De Proft, F., & Wilson, M. (2017). Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites. Physical Chemistry Chemical Physics, 19, 12959-12969. https://doi.org/10.1039/c7cp01552f

The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and p... Read More about Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

Supramolecular Materials (2017)
Journal Article
Amabilino, D. B., Smith, D. K., & Steed, J. W. (2017). Supramolecular Materials. Chemical Society Reviews, 46(9), 2404-2420. https://doi.org/10.1039/c7cs00163k

Molecular material properties depend upon the contacts between and the arrangement of the component parts, and therefore supramolecular chemistry has developed a highly important role in this area. This Tutorial Review, after briefly introducing the... Read More about Supramolecular Materials.