All Outputs (1459)

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.

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.

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.

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.

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.

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.

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.

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.

Peptide Conjugation: The Chemical Synthesis of Site-Specifically Modified Proteins via Diselenide-Selenoester Ligation (2021)
Book Chapter
Griffiths, R. C., & Mitchell, N. J. (2021). Peptide Conjugation: The Chemical Synthesis of Site-Specifically Modified Proteins via Diselenide-Selenoester Ligation. In W. M. Hussein, R. J. Stephenson, & I. Toth (Eds.), Peptide Conjugation: Methods and Protocols (231-251). Humana Press. https://doi.org/10.1007/978-1-0716-1617-8

Peptide ligation techniques enable the controlled chemical synthesis of native and engineered proteins, including examples that display site-specific post-translational modifications (PTMs) and non-proteinogenic functionality. Diselenide-selenoester... Read More about Peptide Conjugation: The Chemical Synthesis of Site-Specifically Modified Proteins via Diselenide-Selenoester Ligation.

Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst (2021)
Journal Article
Bian, J., Zhang, Z., Feng, J., Thangamuthu, M., Yang, F., Sun, L., …Jing, L. (2021). Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst. Angewandte Chemie International Edition, 60(38), 20906-20914. https://doi.org/10.1002/anie.202106929

A universal strategy is developed to construct a cascade Z-Scheme system, in which an effective energy platform is the core to direct charge transfer and separation, blocking the unexpected type-II charge transfer pathway. The dimension-matched (001)... Read More about Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst.

Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions (2021)
Journal Article
Huke, C. D., Taylor, L. J., Argent, S. P., & Kays, D. L. (2021). Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions. ACS Sustainable Chemistry and Engineering, 9(32), 10704-10709. https://doi.org/10.1021/acssuschemeng.1c02907

A catalyst-free, low-solvent method for the hydrophosphinylation of isocyanates and isothiocyanates is reported. A range of phosphorus nucleophiles including secondary phosphine oxides HP(O)R2 (R = Ph, iPr), phosphites HP(O)(OR)2 (R = Me, Et), and me... Read More about Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions.

Long-Term Culture of Stem Cells on Phosphate-Based Glass Microspheres: Synergistic Role of Chemical Formulation and 3D Architecture (2021)
Journal Article
Gupta, D., Hossain, K. M. Z., Roe, M., Smith, E. F., Ahmed, I., Sottile, V., & Grant, D. M. (2021). Long-Term Culture of Stem Cells on Phosphate-Based Glass Microspheres: Synergistic Role of Chemical Formulation and 3D Architecture. ACS Applied Bio Materials, 4(8), 5987-6004. https://doi.org/10.1021/acsabm.1c00120

Phosphate-based glasses (PBGs) are biomaterials that degrade under physiological conditions and can be modified to release various ions depending on end applications. This study utilized slow-degrading (P45:45P2O5-16CaO-24MgO-11Na2O10 4Fe2O3, mol %)... Read More about Long-Term Culture of Stem Cells on Phosphate-Based Glass Microspheres: Synergistic Role of Chemical Formulation and 3D Architecture.

Retention of perylene diimide optical properties in solid-state materials through tethering to nanodiamonds (2021)
Journal Article
Almuhana, A. R. Y., Langer, P., Griffin, S. L., Lodge, R. W., Rance, G. A., & Champness, N. R. (2021). Retention of perylene diimide optical properties in solid-state materials through tethering to nanodiamonds. Journal of Materials Chemistry C, 9(32), 10317-10323. https://doi.org/10.1039/d1tc02577e

The synthesis of nanodiamond-perylene diimide composites is reported. Suitably hydroxyl-functionalised perylene diimides (PDIs) are reacted with carboxylic acid functionalised nanodiamonds (NDs) through ester formation. The ND-PDI nanocomposite mater... Read More about Retention of perylene diimide optical properties in solid-state materials through tethering to nanodiamonds.

Combined Chemical Modification and Collision Induced Unfolding Using Native Ion Mobility‐Mass Spectrometry Provides Insights into Protein Gas‐Phase Structure (2021)
Journal Article
Al‐jabiry, A., Palmer, M., Langridge, J., Bellamy‐Carter, J., Robinson, D., & Oldham, N. J. (2021). Combined Chemical Modification and Collision Induced Unfolding Using Native Ion Mobility‐Mass Spectrometry Provides Insights into Protein Gas‐Phase Structure. Chemistry - A European Journal, 27(55), 13783-13792. https://doi.org/10.1002/chem.202101857

Native mass spectrometry is now an important tool in structural biology. Thus, the nature of higher protein structure in the vacuum of the mass spectrometer is an area of significant interest. One of the major goals in the study of gas-phase protein... Read More about Combined Chemical Modification and Collision Induced Unfolding Using Native Ion Mobility‐Mass Spectrometry Provides Insights into Protein Gas‐Phase Structure.

Stereodivergent Total Syntheses of (+)‐Monomorine I and (+)‐Indolizidine 195B (2021)
Journal Article
Dawood, R. S., & Stockman, R. A. (2021). Stereodivergent Total Syntheses of (+)‐Monomorine I and (+)‐Indolizidine 195B. European Journal of Organic Chemistry, 2021(27), 3850-3853. https://doi.org/10.1002/ejoc.202100453

A simple and efficient stereoselective total syntheses of two natural products (+)-monomorine I and (+)-indolizidine 195B in high yields starting from a readily available alcohol is described. The key step in this synthetic route exploits the judicio... Read More about Stereodivergent Total Syntheses of (+)‐Monomorine I and (+)‐Indolizidine 195B.

Methods for enzyme library creation: which one will you choose? A guide for novices and experts to introduce genetic diversity (2021)
Journal Article
Alejaldre, L., Pelletier, J. N., & Quaglia, D. (2021). Methods for enzyme library creation: which one will you choose? A guide for novices and experts to introduce genetic diversity. BioEssays, 43(8), Article 2100052. https://doi.org/10.1002/bies.202100052

Enzyme engineering allows to explore sequence diversity in search for new properties. The scientific literature is populated with methods to create enzyme libraries for engineering purposes, however, choosing a suitable method for the creation of mut... Read More about Methods for enzyme library creation: which one will you choose? A guide for novices and experts to introduce genetic diversity.

A pipeline for making 31P NMR accessible for small- and large-scale lipidomics studies (2021)
Journal Article
Furse, S., Williams, H. E. L., Watkins, A. J., Virtue, S., Vidal-Puig, A., Amarsi, R., …Koulman, A. (2021). A pipeline for making 31P NMR accessible for small- and large-scale lipidomics studies. Analytical and Bioanalytical Chemistry, 413(19), 4763-4773. https://doi.org/10.1007/s00216-021-03430-4

Detailed molecular analysis is of increasing importance in research into the regulation of biochemical pathways, organismal growth and disease. Lipidomics in particular is increasingly sought after as it provides insight into molecular species involv... Read More about A pipeline for making 31P NMR accessible for small- and large-scale lipidomics studies.

Synthesis of model terpene-derived copolymers in supercritical carbon dioxide for cosmetic applications (2021)
Journal Article
Bennett, T. M., Portal, J., Jeanne-Rose, V., Taupin, S., Ilchev, A., Irvine, D. J., & Howdle, S. M. (2021). Synthesis of model terpene-derived copolymers in supercritical carbon dioxide for cosmetic applications. European Polymer Journal, 157, Article 110621. https://doi.org/10.1016/j.eurpolymj.2021.110621

There is currently a strong drive within the cosmetics industry to replace petroleum based solvents and polymers with renewable alternatives. Copolymers of 2-ethylhexyl acrylate (2EHA) and maleic anhydride (MA) are interesting model candidates to be... Read More about Synthesis of model terpene-derived copolymers in supercritical carbon dioxide for cosmetic applications.