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Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction (2021)
Journal Article
Aygün, M., Guillen-Soler, M., Manuel Vila-Fungueiriño, J., Kurtoglu, A., Chamberlain, T., Khlobystov, A. N., & del Carmen Gimenez Lopez, M. (2021). Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction. ChemSusChem, 14(22), 4973-4984. https://doi.org/10.1002/cssc.202101236

Catalysts typically lose effectiveness during operation, with much effort invested in stabilising active metal centres to prolong their functional lifetime for as long as possible. In this study palladium nanoparticles (PdNP) supported inside hollow... Read More about Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction.

Stereochemistry and Twisted Crystals (2021)
Journal Article
Killalea, C. E., & Amabilino, D. B. (2021). Stereochemistry and Twisted Crystals. Israel Journal of Chemistry, 61(9-10), 629-644. https://doi.org/10.1002/ijch.202100063

This review article discusses a link between stereochemistry and structural and morphological chirality. We present the remarkably frequent, but less often reported, growth of twisted crystals and discuss the reasons for their formation and ways to f... Read More about Stereochemistry and Twisted Crystals.

A ring of grids: a giant spin-crossover cluster (2021)
Journal Article
Shiga, T., Tachibana, M., Sagayama, H., Kumai, R., Newton, G. N., Oshio, H., & Nihei, M. (2021). A ring of grids: a giant spin-crossover cluster. Chemical Communications, 57(79), 10162-10165. https://doi.org/10.1039/d1cc04346c

Mononuclear and icosanuclear spin-crossover complexes, [FeII(HL)2](BF4)2(1) and [FeII 20(L)24](BF4)16(2), were synthesized using an asymmetric multidentate ligand (HL).1has a bis-chelate structure with two protonated ligands, while2has a ring-shape s... Read More about A ring of grids: a giant spin-crossover cluster.

Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity (2021)
Journal Article
Howie, R. A., Elliott, L. D., Kayal, S., Sun, X. Z., Hanson-Heine, M. W., Hunter, J., …George, M. W. (2021). Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity. Organic Process Research and Development, 25(9), 2052-2059. https://doi.org/10.1021/acs.oprd.1c00089

Combining continuous photochemistry and flow reactions in high-temperature/high-pressure water has enabled us to integrate a multistep sequence into a single process with a reduction in reaction time to 24 h in batch. At the same time, applying this... Read More about Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity.

Synthesis of ultrathin rhenium disulfide nanoribbons using nano test tubes (2021)
Journal Article
Norman, L. T., Biskupek, J., Rance, G. A., Stoppiello, C. T., Kaiser, U., & Khlobystov, A. N. (2022). Synthesis of ultrathin rhenium disulfide nanoribbons using nano test tubes. Nano Research, 15(2), 1282-1287. https://doi.org/10.1007/s12274-021-3650-2

The synthesis of ultrathin rhenium disulfide (ReS2) nanoribbons within single-walled carbon nanotubes (SWNTs) has been established. Dirhenium decacarbonyl complex is encapsulated into the SWNTs to provide a source of confined rhenium atoms, which rea... Read More about Synthesis of ultrathin rhenium disulfide nanoribbons using nano test tubes.

Continuous‐Flow Synthesis of Orange Emitting Sn(II)‐Doped CsBr Materials (2021)
Journal Article
Das Adhikari, S., Masi, S., Echeverría‐Arrondo, C., Miralles‐Comins, S., Sánchez, R. S., Fernandes, J. A., …Mora‐Seró, I. (2021). Continuous‐Flow Synthesis of Orange Emitting Sn(II)‐Doped CsBr Materials. Advanced Optical Materials, 9(21), Article 2101024. https://doi.org/10.1002/adom.202101024

An ongoing demand toward lead-free all-inorganic cesium metal halide perovskites has presented Sn(II) as an ideal substitute of Pb(II) for applications in optoelectronic devices. The major concern regarding Sn(II) is the instability due to the ambien... Read More about Continuous‐Flow Synthesis of Orange Emitting Sn(II)‐Doped CsBr Materials.

Selective suppression of {112} anatase facets by fluorination for enhanced TiO2 particle size and phase stability at elevated temperatures (2021)
Journal Article
Kohlrausch, E. C., Dos Reis, R., Lodge, R. W., Vicente, I., Brolo, A. G., Dupont, J., …Santos, M. J. L. (2021). Selective suppression of {112} anatase facets by fluorination for enhanced TiO2 particle size and phase stability at elevated temperatures. Nanoscale Advances, 3(21), 6223-6230. https://doi.org/10.1039/d1na00528f

Generally, anatase is the most desirable TiO2 polymorphic phase for photovoltaic and photocatalytic applications due to its higher photoconductivity and lower recombination rates compared to the rutile phase. However, in applications where temperatur... Read More about Selective suppression of {112} anatase facets by fluorination for enhanced TiO2 particle size and phase stability at elevated temperatures.

Experimental measurement and prediction of ionic liquid ionisation energies (2021)
Journal Article
Seymour, J. M., Gousseva, E., Large, A. I., Clarke, C. J., Licence, P., Fogarty, R. M., …Lovelock, K. R. J. (2021). Experimental measurement and prediction of ionic liquid ionisation energies. Physical Chemistry Chemical Physics, 23(37), 20957-20973. https://doi.org/10.1039/d1cp02441h

Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state of each IL (the highest occupied molecul... Read More about Experimental measurement and prediction of ionic liquid ionisation energies.

Generation and Characterization of a Library of Novel Biologically Active Functional Surfactants (Surfmers) Using Combined High-Throughput Methods (2021)
Journal Article
Cuzzucoli Crucitti, V., Contreas, L., Taresco, V., Howard, S. C., Dundas, A. A., Limo, M. J., …Irvine, D. J. (2021). Generation and Characterization of a Library of Novel Biologically Active Functional Surfactants (Surfmers) Using Combined High-Throughput Methods. ACS Applied Materials and Interfaces, 13(36), 43290-43300. https://doi.org/10.1021/acsami.1c08662

We report the first successful combination of three distinct high-throughput techniques to deliver the accelerated design, synthesis, and property screening of a library of novel, bio-instructive, polymeric, comb-graft surfactants. These three-dimens... Read More about Generation and Characterization of a Library of Novel Biologically Active Functional Surfactants (Surfmers) Using Combined High-Throughput Methods.

Organic–Inorganic Hybrid Polyoxotungstates As Configurable Charge Carriers for High Energy Redox Flow Batteries (2021)
Journal Article
Peake, C. L., Kibler, A. J., Newton, G. N., & Walsh, D. A. (2021). Organic–Inorganic Hybrid Polyoxotungstates As Configurable Charge Carriers for High Energy Redox Flow Batteries. ACS Applied Energy Materials, 4(9), 8765-8773. https://doi.org/10.1021/acsaem.1c00800

We describe the synthesis and electrochemical analysis of the phenyl siloxane-hybridized phosphotungstate Keggin-type polyoxometalate (POM) TBA3[PW11O39(SiC6H5)2O] (TBA3W11SiPh) and its performance as the charge carrier in nonaqueous redox flow batte... Read More about Organic–Inorganic Hybrid Polyoxotungstates As Configurable Charge Carriers for High Energy Redox Flow Batteries.

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs (2021)
Journal Article
Irons, T. J. P., Garner, A., & Teale, A. M. (2021). Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs. Chemistry, 3(3), 916-934. https://doi.org/10.3390/chemistry3030067

Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate... Read More about Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs.

Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene (2021)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2021). Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene. Journal of Molecular Spectroscopy, 381, Article 111522. https://doi.org/10.1016/j.jms.2021.111522

Two-dimensional laser-induced fluorescence (2D-LIF) spectra are reported for a set of features in the S1 ↔ S0 electronic spectrum of m-fluorotoluene. Two transitions previously assigned to fundamentals are reassigned in the present work. The main rea... Read More about Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021)
Journal Article
Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., …Krylov, A. I. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155(8), Article 084801. https://doi.org/10.1063/5.0055522

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr... Read More about Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Diazophosphonates: Effective Surrogates for Diazoalkanes in Pyrazole Synthesis (2021)
Journal Article
Ruffell, K., Smith, F. R., Green, M. T., Nicolle, S. M., Inman, M., Lewis, W., …Moody, C. J. (2021). Diazophosphonates: Effective Surrogates for Diazoalkanes in Pyrazole Synthesis. Chemistry - A European Journal, 27(55), 13703-13708. https://doi.org/10.1002/chem.202101788

Diazophosphonates, readily prepared from -ketophosphonates by oxidation of the corresponding hydrazones in batch or in flow, are useful partners in 1,3-dipolar cycloaddition reactions to alkynes to give N-H pyrazoles, including the first intramolecu... Read More about Diazophosphonates: Effective Surrogates for Diazoalkanes in Pyrazole Synthesis.

Blurring the Boundary between Homogenous and Heterogeneous Catalysis using Palladium Nanoclusters with Dynamic Surfaces (2021)
Journal Article
Cano, I., Weilhard, A., Martin, C., Pinto, J., Lodge, R. W., Santos, A. R., …Fernandes, J. A. (2021). Blurring the Boundary between Homogenous and Heterogeneous Catalysis using Palladium Nanoclusters with Dynamic Surfaces. Nature Communications, 12(1), Article 4965. https://doi.org/10.1038/s41467-021-25263-6

Using a magnetron sputtering approach that allows size-controlled formation of nanoclusters, we have created palladium nanoclusters that combine the features of both heterogeneous and homogeneous catalysts. Here we report the atomic structures and el... Read More about Blurring the Boundary between Homogenous and Heterogeneous Catalysis using Palladium Nanoclusters with Dynamic Surfaces.

Electrochemistry of redox-active molecules confined within narrow carbon nanotubes (2021)
Journal Article
Jordan, J. W., Townsend, W. J. V., Johnson, L. R., Walsh, D. A., Newton, G. N., & Khlobystov, A. N. (2021). Electrochemistry of redox-active molecules confined within narrow carbon nanotubes. Chemical Society Reviews, 50(19), 10895-10916. https://doi.org/10.1039/d1cs00478f

Confinement of molecules within nanocontainers can be a powerful tool for controlling the states of guest-molecules, tuning properties of host-nanocontainers and triggering the emergence of synergistic properties within the host–guest systems. Among... Read More about Electrochemistry of redox-active molecules confined within narrow carbon nanotubes.

Effect of Excipients on Salt Disproportionation during Dissolution: A Novel Application of In Situ Raman Imaging (2021)
Journal Article
Abouselo, A., Rance, G. A., Tres, F., Taylor, L. S., Kwokal, A., Renou, L., …Aylott, J. W. (2021). Effect of Excipients on Salt Disproportionation during Dissolution: A Novel Application of In Situ Raman Imaging. Molecular Pharmaceutics, 18(9), 3247-3259. https://doi.org/10.1021/acs.molpharmaceut.1c00119

We have employed a bespoke setup combining confocal Raman microscopy and an ultraviolet–visible (UV–Vis) spectroscopy flow cell to investigate the effect of excipients on the disproportionation kinetics of Pioglitazone HCl (PioHCl) in tablets during... Read More about Effect of Excipients on Salt Disproportionation during Dissolution: A Novel Application of In Situ Raman Imaging.

Bespoke 3D-Printed Polydrug Implants Created via Microstructural Control of Oligomers (2021)
Journal Article
Ruiz-Cantu, L., Trindade, G. F., Taresco, V., Zhou, Z., He, Y., Burroughs, L., …Wildman, R. D. (2021). Bespoke 3D-Printed Polydrug Implants Created via Microstructural Control of Oligomers. ACS Applied Materials and Interfaces, 13(33), 38969-38978. https://doi.org/10.1021/acsami.1c07850

Controlling the microstructure of materials by means of phase separation is a versatile tool for optimizing material properties. Phase separation has been exploited to fabricate intricate microstructures in many fields including cell biology, tissue... Read More about Bespoke 3D-Printed Polydrug Implants Created via Microstructural Control of Oligomers.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches (2021)
Journal Article
David, G., Irons, T. J., Fouda, A. E., Furness, J. W., & Teale, A. M. (2021). Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches. Journal of Chemical Theory and Computation, 17(9), 5492-5508. https://doi.org/10.1021/acs.jctc.1c00236

Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent field methods, the maximum ove... Read More about Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches.