All Outputs (1452)

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 ?v?6 Integrin Inhibitors (2020)
Journal Article
Guest, E. E., Oatley, S. A., Macdonald, S. J. F., & Hirst, J. D. (2020). Molecular Simulation of ?v?6 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 ?v?6, a protein linked to the initiation and progression of the disease. Molecular dyn... Read More about Molecular Simulation of ?v?6 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.

Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters (2020)
Journal Article
Haider, T., Suraeva, O., O’Duill, M. L., Mars, J., Mezger, M., Lieberwirth, I., & Wurm, F. R. (2020). Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters. Polymer Chemistry, 11(20), 3404-3415. https://doi.org/10.1039/d0py00272k

Understanding polymer crystallization is important for polyethylene-like materials. A small fraction of monomers with functional groups within the polyethylene chain can act as crystallization “defects”. Such defects can be used to control the crysta... Read More about Controlling the crystal structure of precisely spaced polyethylene-like polyphosphoesters.

CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model (2020)
Journal Article
Ketley, A., Wojciechowska, M., Ghidelli-Disse, S., Bamborough, P., Ghosh, T. K., Morato, M. L., …Brook, J. D. (2020). CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model. Science Translational Medicine, 12(541), Article eaaz2415. https://doi.org/10.1126/scitranslmed.aaz2415

Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Myotonic dystrophy type 1 (DM1) is an RNA-based disease with no current treatment.... Read More about CDK12 inhibition reduces abnormalities in cells from patients with myotonic dystrophy and in a mouse model.

Advances on whole-cell biocatalysis in flow (2020)
Journal Article
Pinto, A., Contente, M. L., & Tamborini, L. (2020). Advances on whole-cell biocatalysis in flow. Current Opinion in Green and Sustainable Chemistry, 25, https://doi.org/10.1016/j.cogsc.2020.04.004

The combination of enabling technologies, such as biocatalysis and flow chemistry, represents an important opportunity to expand the chemical toolbox for the preparation of fine chemicals and pharmaceuticals under ambient and environmentally benign c... Read More about Advances on whole-cell biocatalysis in flow.

Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures (2020)
Journal Article
Dizon, G. C., Atkinson, G., Argent, S. P., Santu, L. T., & Amabilino, D. B. (2020). Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures. Soft Matter, 16(19), 4640-4654. https://doi.org/10.1039/d0sm00343c

During the development of soft material systems inspired by green chemistry, we show that naturally occurring starting materials can be used to prepare mono- and di-benzylidene sorbitol derivatives. These compounds gelate a range of organic, aqueous... Read More about Sustainable sorbitol-derived compounds for gelation of the full range of ethanol–water mixtures.

C-F bond activation of a perfluorinated ligand leading to nucleophilic fluorination of an organic electrophile (2020)
Journal Article
Morgan, P. J., Hanson-Heine, M. W., Thomas, H. P., Saunders, G. C., Marr, A. C., & Licence, P. (2020). C-F bond activation of a perfluorinated ligand leading to nucleophilic fluorination of an organic electrophile. Organometallics, 39(11), 2116–2124. https://doi.org/10.1021/acs.organomet.0c00176

We report a fluorine transfer reaction in which fluorine from a perfluorinated ligand undergoes C-F bond activation and transfer to an electrophile, resulting in the formation of a new fluorinated product and dimerization of the mono-defluorinated co... Read More about C-F bond activation of a perfluorinated ligand leading to nucleophilic fluorination of an organic electrophile.

Expanding Ligand Space: Preparation, Characterization, and Synthetic Applications of Air-Stable, Odorless Di-tert-alkylphosphine Surrogates (2020)
Journal Article
Barber, T., Argent, S. P., & Ball, L. T. (2020). Expanding Ligand Space: Preparation, Characterization, and Synthetic Applications of Air-Stable, Odorless Di-tert-alkylphosphine Surrogates. ACS Catalysis, 10, 5454-5461. https://doi.org/10.1021/acscatal.0c01414

The di-tert-alkylphosphino motif is common to many best-in-class ligands for late-transition-metal catalysis. However, the structural diversity of these privileged substructures is currently limited by the need to manipulate highly toxic, highly reac... Read More about Expanding Ligand Space: Preparation, Characterization, and Synthetic Applications of Air-Stable, Odorless Di-tert-alkylphosphine Surrogates.

Dewar Benzenoids Discovered in Carbon Nanobelts (2020)
Journal Article
Hanson-Heine, M. W., Rogers, D. M., Woodward, S., & Hirst, J. D. (2020). Dewar Benzenoids Discovered in Carbon Nanobelts. Journal of Physical Chemistry Letters, 11(10), 3769-3772. https://doi.org/10.1021/acs.jpclett.0c01027

© 2020 American Chemical Society. The synthesis of cyclacene nanobelts remains an elusive goal dating back over 60 years. These molecules represent the last unsynthesized building block of carbon nanotubes and may be useful both as seed molecules for... Read More about Dewar Benzenoids Discovered in Carbon Nanobelts.

2?Methyltetrahydrofuran (2?MeTHF) as a versatile green solvent for the synthesis of amphiphilic copolymers via ROP, FRP, and RAFT tandem polymerizations (2020)
Journal Article
Englezou, G., Kortsen, K., Pacheco, A. A. C., Cavanagh, R., Lentz, J. C., Krumins, E., …Taresco, V. (2020). 2‐Methyltetrahydrofuran (2‐MeTHF) as a versatile green solvent for the synthesis of amphiphilic copolymers via ROP, FRP, and RAFT tandem polymerizations. Journal of Polymer Science, 58(11), 1571-1581. https://doi.org/10.1002/pol.20200183

2?methyltetrahydrofuran (2?MeTHF) is a readily available, inexpensive, neoteric, bio?based solvent. It has been adopted across a wide range of chemical processes including the batch manufacture of fine chemicals, enzymatic polycondensations and ring... Read More about 2?Methyltetrahydrofuran (2?MeTHF) as a versatile green solvent for the synthesis of amphiphilic copolymers via ROP, FRP, and RAFT tandem polymerizations.

Use of BODIPY-Labeled ATP Analogues in the Development and Validation of a Fluorescence Polarization-Based Assay for Screening of Kinase Inhibitors (2020)
Journal Article
Moreira, B. P., Armstrong, T., Batista, I. C. A., Clemente Tavares, N., Pires, C. V., de Moraes Mourão, M., …Dekker, L. V. (2020). Use of BODIPY-Labeled ATP Analogues in the Development and Validation of a Fluorescence Polarization-Based Assay for Screening of Kinase Inhibitors. ACS Omega, 5(16), 9064-9070. https://doi.org/10.1021/acsomega.9b03344

Copyright © 2020 American Chemical Society. The screening of compound libraries to identify small-molecule modulators of specific biological targets is crucial in the process for the discovery of novel therapeutics and molecular probes. Considering t... Read More about Use of BODIPY-Labeled ATP Analogues in the Development and Validation of a Fluorescence Polarization-Based Assay for Screening of Kinase Inhibitors.

Performance of the extremophilic enzyme BglA in the hydrolysis of two aroma glucosides in a range of model and real wines and juices (2020)
Journal Article
Delgado, L., Parker, M., Fisk, I., & Paradisi, F. (2020). Performance of the extremophilic enzyme BglA in the hydrolysis of two aroma glucosides in a range of model and real wines and juices. Food Chemistry, 323, https://doi.org/10.1016/j.foodchem.2020.126825

β-Glycosidases enhance wine aroma by releasing volatile aglycones from non-volatile glycosides. Commercial preparations contain primarily pectinases, with β-glycosidase as a secondary activity, which limits their potential. Here, the extremophilic β-... Read More about Performance of the extremophilic enzyme BglA in the hydrolysis of two aroma glucosides in a range of model and real wines and juices.

Best Practice for Evaluating Electrocatalysts for Hydrogen Economy (2020)
Journal Article
Bird, M. A., Goodwin, S. E., & Walsh, D. A. (2020). Best Practice for Evaluating Electrocatalysts for Hydrogen Economy. ACS Applied Materials and Interfaces, 12(18), 20500-20506. https://doi.org/10.1021/acsami.0c03307

Screening new electrocatalysts is key to the development of new materials for next-generation energy devices such as fuel cells and electrolysers. The counter electrodes used in such tests are often made from materials such as Pt and Au, which can di... Read More about Best Practice for Evaluating Electrocatalysts for Hydrogen Economy.

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue (2020)
Journal Article
Cliffe, M., Keyzer, E., Bond, A., Astle, M. A., & Grey, C. (2020). The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue. Chemical Science, 11(17), 4430-4438. https://doi.org/10.1039/D0SC01246G

We report the structures of six new divalent transition metal hexathiocyanatobismuthate frame- works with the generic formula {M[Bi(SCN)6]2+x }x− {guest}x+, M = Mn, Co, Ni and Zn. These 3 frameworks are defective analogues of the perovskite-derived... Read More about The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue.

Polymer photocatalysts with plasma-enhanced activity (2020)
Journal Article
Sprick, R. S., Cheetham, K. J., Bai, Y., Alves Fernandes, J., Barnes, M., Bradley, J. W., & Cooper, A. I. (2020). Polymer photocatalysts with plasma-enhanced activity. Journal of Materials Chemistry A, 8(15), 7125-7129. https://doi.org/10.1039/d0ta01200a

Plasma treatment was used as a new method to enhance the photocatalytic performance of a hydrophobic polymer photocatalyst. The sacrificial hydrogen evolution rate was enhanced by a factor of more than 8 after a plasma treatment time of 20 minutes. C... Read More about Polymer photocatalysts with plasma-enhanced activity.