Outputs (157)

The Interaction of Hydrogen with the van der Waals Crystal γ-InSe (2020)
Journal Article
Felton, J., Blundo, E., Ling, S., Glover, J., Kudrynskyi, Z. R., Makarovsky, O., …Patané, A. (2020). The Interaction of Hydrogen with the van der Waals Crystal γ-InSe. Molecules, 25(11), Article 2526. https://doi.org/10.3390/molecules25112526

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide (γ-InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications... Read More about The Interaction of Hydrogen with the van der Waals Crystal γ-InSe.

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties (2020)
Journal Article
Lorenzoni, A., Baldoni, M., Besley, E., & Mercuri, F. (2020). Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties. Physical Chemistry Chemical Physics, 2020(22), 12482-12488. https://doi.org/10.1039/d0cp00939c

An interface between poly(methyl-methacrylate) PMMA-supported phosphorene and layers of linear alkane chains has been studied computationally to reveal an efficient route to noncovalent passivation in terms of the effective coverage of surface area.... Read More about Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties.

Evaluation of different Ni-semiconductor composites as electrodes for enhanced hydrogen evolution reaction (2020)
Journal Article
Gómez, M. J., Benavente-Llorente, V., Hainer, A., Lacconi, G. I., Scaiano, J. C., Franceschini, E. A., & Lanterna, A. E. (2020). Evaluation of different Ni-semiconductor composites as electrodes for enhanced hydrogen evolution reaction. Sustainable Energy and Fuels, 4(8), 3963-3970. https://doi.org/10.1039/d0se00634c

The use of earth-abundant materials for designing efficient and stable electrocatalysts is of paramount importance to facilitate large-scale production of hydrogen. In this work we developed a new series of electrodes based on Ni-semiconductor compos... Read More about Evaluation of different Ni-semiconductor composites as electrodes for enhanced hydrogen evolution reaction.

Cluster integrals and virial coefficients for realistic molecular models (2020)
Journal Article
Wheatley, R. J., Schultz, A. J., Do, H., Gokul, N., & Kofke, D. A. (2020). Cluster integrals and virial coefficients for realistic molecular models. Physical Review E, 101(5), Article 051301(R). https://doi.org/10.1103/physreve.101.051301

We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantu... Read More about Cluster integrals and virial coefficients for realistic molecular models.

Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles (2020)
Journal Article
Martin, C., Kastner, K., Cameron, J. M., Hampson, E., Alves Fernandes, J., Gibson, E. K., …Newton, G. N. (2020). Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles. Angewandte Chemie International Edition, 59(34), 14331-14335. https://doi.org/10.1002/anie.202005629

We report the design and preparation of multifunctional hybrid nanomaterials through the stabilization of gold nanoparticles with thiol‐functionalised hybrid organic–inorganic polyoxometalates (POMs). The covalent attachment of the hybrid POM forms n... Read More about Redox‐Active Hybrid Polyoxometalate‐Stabilised Gold Nanoparticles.

Synthesis of 18O-labelled alcohols from unlabelled alcohols (2020)
Journal Article
Beddoe, R. H., Edwards, D. C., Goodman, L., Sneddon, H. F., & Denton, R. M. (2020). Synthesis of 18O-labelled alcohols from unlabelled alcohols. Chemical Communications, 56(48), 6480-6483. https://doi.org/10.1039/d0cc02855j

The synthesis of primary, secondary and tertiary 18O-enriched alcohols from readily available 16O-alcohols via a Mitsunobu esterification and hydrolysis is described. The method is further exemplified in the labelling of the active pharmaceutical ing... Read More about Synthesis of 18O-labelled alcohols from unlabelled alcohols.

Molecular Simulation of αvβ6 Integrin Inhibitors (2020)
Journal Article
Guest, E. E., Oatley, S. A., Macdonald, S. J. F., & Hirst, J. D. (2020). Molecular Simulation of αvβ6 Integrin Inhibitors. Journal of Chemical Information and Modeling, 60(11), 5487-5498. https://doi.org/10.1021/acs.jcim.0c00254

The urgent need for new treatments for the chronic lung disease idiopathic pulmonary fibrosis (IPF) motivates research into antagonists of the RGD binding integrin αvβ6, a protein linked to the initiation and progression of the disease. Molecular dyn... Read More about Molecular Simulation of αvβ6 Integrin Inhibitors.

Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions (2020)
Journal Article
Qu, L., Choy, K., & Wheatley, R. (2020). Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions. Journal of the American Ceramic Society, 103(10), 5881-5890. https://doi.org/10.1111/jace.17223

Coefficient of thermal expansion (CTE) of a solid material plays a critical role for a variety of high temperature applications such as thermal barrier coating (TBC) systems during the thermal cycling process. Ceramics contain ionic bonds; hence they... Read More about Enhanced doping effects of multi‐element on anisotropic thermal expansion in ZrO2 with new compositions.

Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage (2020)
Journal Article
Bambalaza, S. E., Langmi, H. W., Mokaya, R., Musyoka, N. M., & Khotseng, L. E. (2020). Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage. ACS Applied Materials and Interfaces, 12(22), 24883-24894. https://doi.org/10.1021/acsami.0c06080

High-pressure (700 MPa or ∼100 000 psi) compaction of dehydroxylated and hydroxylated UiO-66 for H2 storage applications is reported. The dehydroxylation reaction was found to occur between 150 and 300 °C. The H2 uptake capacity of powdered hydroxyla... Read More about Experimental Demonstration of Dynamic Temperature-Dependent Behavior of UiO-66 Metal–Organic Framework: Compaction of Hydroxylated and Dehydroxylated Forms of UiO-66 for High-Pressure Hydrogen Storage.

X-ray photoelectron spectroscopy of piperidinium ionic liquids: a comparison to the charge delocalised pyridinium analogues (2020)
Journal Article
Men, S., Licence, P., Do-Thanh, C. L., Luo, H., & Dai, S. (2020). X-ray photoelectron spectroscopy of piperidinium ionic liquids: a comparison to the charge delocalised pyridinium analogues. Physical Chemistry Chemical Physics, 22(21), 11976-11983. https://doi.org/10.1039/d0cp01454k

In this study, nine piperidinium-based ionic liquids are analysed by X-ray photoelectron spectroscopy. The effect of alkyl substituent length and the nature of the anion on the electronic environment of the cation are investigated. The electronic env... Read More about X-ray photoelectron spectroscopy of piperidinium ionic liquids: a comparison to the charge delocalised pyridinium analogues.