All Outputs (1449)

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory (2020)
Journal Article
Irons, T. J. P., Spence, L., David, G., Speake, B. T., Helgaker, T., & Teale, A. M. (2020). Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. Journal of Physical Chemistry A, 124(7), 1321-1333. https://doi.org/10.1021/acs.jpca.9b10833

A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such... Read More about Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.

Corrigendum: A Highly Active Bidentate Magnesium Catalyst for Amine‐Borane Dehydrocoupling: Kinetic and Mechanistic Studies (2020)
Journal Article
Ried, A. C. A., Taylor, L. J., Geer, A. M., Williams, H. E. L., Lewis, W., Blake, A. J., & Kays, D. L. (2020). Corrigendum: A Highly Active Bidentate Magnesium Catalyst for Amine‐Borane Dehydrocoupling: Kinetic and Mechanistic Studies. Chemistry - A European Journal, 26(7), 1692-1692. https://doi.org/10.1002/chem.202000050

In the published paper, we described the attempted synthesis of Me2NH⋅BD3, according to the method published by Webster et al., which in our hands afforded a mixture of Me2NH⋅BH3 and Me2NH⋅BD3. We would like to clarify that in the paper Webster et al... Read More about Corrigendum: A Highly Active Bidentate Magnesium Catalyst for Amine‐Borane Dehydrocoupling: Kinetic and Mechanistic Studies.

Improving the predictive quality of time?dependent density functional theory calculations of the X?ray emission spectroscopy of organic molecules (2020)
Journal Article
Fouda, A. A. E., & Besley, N. A. (2020). Improving the predictive quality of time?dependent density functional theory calculations of the X?ray emission spectroscopy of organic molecules. Journal of Computational Chemistry, 41(11), 1081-1090. https://doi.org/10.1002/jcc.26153

The simulation of x-ray emission spectra of organic molecules using time-dependent density functional theory (TDDFT) is explored. TDDFT calculations using standard hybrid exchange-correlation functionals in conjunction with large basis sets can predi... Read More about Improving the predictive quality of time?dependent density functional theory calculations of the X?ray emission spectroscopy of organic molecules.

Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale (2020)
Journal Article
Cao, K., Skowron, S. T., Biskupek, J., Stoppiello, C. T., Leist, C., Besley, E., …Kaiser, U. (2020). Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale. Science Advances, 6(3), Article eaay5849. https://doi.org/10.1126/sciadv.aay5849

A ‘greener’ one-pot synthesis of monoterpene-functionalised lactide oligomers (2020)
Journal Article
O'Brien, D. M., Atkinson, R. L., Cavanagh, R., Pacheco, A. A., Larder, R., Kortsen, K., …Taresco, V. (2020). A ‘greener’ one-pot synthesis of monoterpene-functionalised lactide oligomers. European Polymer Journal, 125, 109516. https://doi.org/10.1016/j.eurpolymj.2020.109516

© 2020 Elsevier Ltd In this work we aimed to achieve a totally sustainable Ring Opening Polymerisation (ROP) process, by harmonising the use of naturally occurring or derivable initiators and the green solvent 2-Methyltetrahydrofuran (2-MeTHF). First... Read More about A ‘greener’ one-pot synthesis of monoterpene-functionalised lactide oligomers.

Glass wool supported ruthenium complexes: versatile, recyclable heterogeneous photoredox catalysts (2020)
Journal Article
Teixeira, R. I., de Lucas, N. C., Garden, S. J., Lanterna, A. E., & Scaiano, J. C. (2020). Glass wool supported ruthenium complexes: versatile, recyclable heterogeneous photoredox catalysts. Catalysis Science and Technology, 10(5), 1273-1280. https://doi.org/10.1039/c9cy02479d

The present study describes the development of heterogeneous photoredox catalysts based on ruthenium complexes anchored onto a glass surface (glass wool). These easy-to-handle, inexpensive and reusable fiber-like materials allow Ru-based photoredox c... Read More about Glass wool supported ruthenium complexes: versatile, recyclable heterogeneous photoredox catalysts.

A fungal family of lytic polysaccharide monooxygenase-like copper proteins (2020)
Journal Article
Labourel, A., Frandsen, K. E. H., Zhang, F., Brouilly, N., Grisel, S., Haon, M., …Berrin, J. (2020). A fungal family of lytic polysaccharide monooxygenase-like copper proteins. Nature Chemical Biology, 16(3), 345–350. https://doi.org/10.1038/s41589-019-0438-8

Lytic polysaccharide monooxygenases (LPMOs) are copper-containing enzymes that play a key role in the oxidative degradation of various biopolymers such as cellulose and chitin. While hunting for new LPMOs, we identified in various fungal lineages... Read More about A fungal family of lytic polysaccharide monooxygenase-like copper proteins.

Electrostatic interactions between spheroidal dielectric particles (2020)
Journal Article
Derbenev, I. N., Filippov, A. V., Stace, A. J., & Besley, E. (2020). Electrostatic interactions between spheroidal dielectric particles. Journal of Chemical Physics, 152(2), Article 024121. https://doi.org/10.1063/1.5129756

Theory is developed to address the significant problem of electrostatic interactions between charged polarizable dielectric spheroids. The electrostatic force is defined by particle dimensions and charge, dielectric constants of the interacting parti... Read More about Electrostatic interactions between spheroidal dielectric particles.

Heteroleptic iron(ii) complexes with naphthoquinone-type ligands (2020)
Journal Article
Shiga, T., Kumamaru, R., Newton, G. N., & Oshio, H. (2020). Heteroleptic iron(ii) complexes with naphthoquinone-type ligands. Dalton Transactions, 49(5), 1485-1491. https://doi.org/10.1039/c9dt03946e

Heteroleptic iron complexes with a naphthoquinone-type ligand, 2-(pyridin-2-yl)-1H-naphtho[2,3-d]imidazole-4,9-dione (HL), were synthesized, and their structures and magnetic properties were investigated. Two spin-crossover complexes, [Fe(L)2(L1)] (1... Read More about Heteroleptic iron(ii) complexes with naphthoquinone-type ligands.

Visible?Light?Driven Strain?Increase Ring Contraction Allows the Synthesis of Cyclobutyl Boronic Esters (2020)
Journal Article
Davenport, R., Silvi, M., Noble, A., Hosni, Z., Fey, N., & Aggarwal, V. K. (2020). Visible?Light?Driven Strain?Increase Ring Contraction Allows the Synthesis of Cyclobutyl Boronic Esters. Angewandte Chemie International Edition, 59(16), 6525-6528. https://doi.org/10.1002/anie.201915409

There are a limited number of ring?contraction methodologies which convert readily available five?membered rings into strained four?membered rings. Here we report a photo?induced radical?mediated ring contraction of five?membered?ring alkenyl boronat... Read More about Visible?Light?Driven Strain?Increase Ring Contraction Allows the Synthesis of Cyclobutyl Boronic Esters.

Per-alkoxy-pillar[5]arenes as electron donors: Electrochemical properties of dimethoxy-pillar[5]arene and its corresponding rotaxane (2020)
Journal Article
Pearce, N., Davies, E. S., & Champness, N. R. (2020). Per-alkoxy-pillar[5]arenes as electron donors: Electrochemical properties of dimethoxy-pillar[5]arene and its corresponding rotaxane. Molecules, 25(7), Article 1627. https://doi.org/10.3390/molecules25071627

© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). 1,4-dimetho... Read More about Per-alkoxy-pillar[5]arenes as electron donors: Electrochemical properties of dimethoxy-pillar[5]arene and its corresponding rotaxane.

Catalytic farming: reaction rotation extends catalyst performance (2019)
Journal Article
Elhage, A., Lanterna, A. E., & Scaiano, J. C. (in press). Catalytic farming: reaction rotation extends catalyst performance. Chemical Science, 10(5), 1419-1425. https://doi.org/10.1039/c8sc04188a

The use of heterogeneous catalysis has key advantages compared to its homogeneous counterpart, such as easy catalyst separation and reusability. However, one of the main challenges is to ensure good performance after the first catalytic cycles. Activ... Read More about Catalytic farming: reaction rotation extends catalyst performance.

Enhancing doxorubicin anticancer activity with a novel polymeric platform photoreleasing nitric oxide (2019)
Journal Article
Sodano, F., Cavanagh, R., Pearce, A. K., Lazzarato, L., Rolando, B., Fraix, A., …Sortino, S. (2020). Enhancing doxorubicin anticancer activity with a novel polymeric platform photoreleasing nitric oxide. Biomaterials Science, 8(5), 1329-1344. https://doi.org/10.1039/c9bm01644a

© 2020 The Royal Society of Chemistry. Combinations of conventional chemotherapeutics with unconventional anticancer agents such as reactive oxygen and nitrogen species may offer treatment benefits for cancer therapies. Here we report a novel polymer... Read More about Enhancing doxorubicin anticancer activity with a novel polymeric platform photoreleasing nitric oxide.

A simple and efficient method for polymer coating of iron oxide nanoparticles (2019)
Journal Article
Abushrida, A., Elhuni, I., Taresco, V., Marciani, L., Stolnik, S., & Garnett, M. C. (2020). A simple and efficient method for polymer coating of iron oxide nanoparticles. Journal of Drug Delivery Science and Technology, 55, https://doi.org/10.1016/j.jddst.2019.101460

Iron oxide nanoparticles (IONP) have many possible uses including as MRI contrast agents, for drug delivery and cell labelling, but need to be stabilised and to be rendered biocompatible through appropriate coatings. Many current coatings are subopti... Read More about A simple and efficient method for polymer coating of iron oxide nanoparticles.

Probing the electronic structure of ether functionalised ionic liquids using X-ray photoelectron spectroscopy (2019)
Journal Article
Dick, E., Fouda, A., Besley, N. A., & Licence, P. (2020). Probing the electronic structure of ether functionalised ionic liquids using X-ray photoelectron spectroscopy. Physical Chemistry Chemical Physics, 22(3), 1624-1631. https://doi.org/10.1039/c9cp01297d

The charge distribution associated with individual components in functionalised ionic liquids (ILs) can be tuned by careful manipulation of the substituent groups incorporated into the ions. Here we use X-ray photoelectron spectroscopy to investigate... Read More about Probing the electronic structure of ether functionalised ionic liquids using X-ray photoelectron spectroscopy.

The ‘dark matter’ of ubiquitin-mediated processes: opportunities and challenges in the identification of ubiquitin-binding domains (2019)
Journal Article
Radley, E., Long, J., Gough, K., & Layfield, R. (2019). The ‘dark matter’ of ubiquitin-mediated processes: opportunities and challenges in the identification of ubiquitin-binding domains. Biochemical Society Transactions, 47(6), 1949-1962. https://doi.org/10.1042/bst20190869

Ubiquitin modifications of target proteins act to localise, direct and specify a diverse range of cellular processes, many of which are biomedically relevant. To allow this diversity, ubiquitin modifications exhibit remarkable complexity, determined... Read More about The ‘dark matter’ of ubiquitin-mediated processes: opportunities and challenges in the identification of ubiquitin-binding domains.

Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier (2019)
Journal Article
Svatek, S. A., Kerfoot, J., Summerfield, A., Nizovtsev, A. S., Korolkov, V. V., Taniguchi, T., …Beton, P. H. (2020). Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier. Nano Letters, 20(1), 278-283. https://doi.org/10.1021/acs.nanolett.9b03787

© 2019 American Chemical Society. We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures... Read More about Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier.

Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes (2019)
Journal Article
Huynh, B. C., & Thom, A. J. W. (2020). Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes. Journal of Chemical Theory and Computation, 16(2), 904-930. https://doi.org/10.1021/acs.jctc.9b00900

We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree–Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral d1 and d2 transition-metal complexes, [MF6]3– (M = Ti, V). By giving a group-theoretical... Read More about Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.

Protein Encapsulation of Experimental Anticancer Agents 5F 203 and Phortress: Towards Precision Drug Delivery (2019)
Journal Article
Breen, A. F., Scurr, D., Cassioli, M. L., Wells, G., Thomas, N. R., Zhang, J., …Bradshaw, T. D. (2019). Protein Encapsulation of Experimental Anticancer Agents 5F 203 and Phortress: Towards Precision Drug Delivery. International Journal of Nanomedicine, 14, 9525-9534. https://doi.org/10.2147/IJN.S226293

Introduction: Advancment of novel anticancer drugs into clinic is frequently halted by their lack of solubility, reduced stability under physiological conditions, and non-specific uptake by normal tissues, causing systemic toxicity. Their progress to... Read More about Protein Encapsulation of Experimental Anticancer Agents 5F 203 and Phortress: Towards Precision Drug Delivery.

Indigo Formation and Rapid NADPH Consumption Provide Robust Prediction of Raspberry Ketone Synthesis by Engineered Cytochrome P450 BM3 (2019)
Journal Article
Pelletier, J. N., Rousseau, O., Ebert, M. C. C. J. C., Quaglia, D., Fendri, A., Parisien, A. H., …Iyathurai, S. (2020). Indigo Formation and Rapid NADPH Consumption Provide Robust Prediction of Raspberry Ketone Synthesis by Engineered Cytochrome P450 BM3. ChemCatChem, 12(3), 837-845. https://doi.org/10.1002/cctc.201901974

Natural raspberry ketone has a high value in the flavor, fragrance and pharmaceutical industries. Its extraction is costly, justifying the search for biosynthetic routes. We hypothesized that cytochrome P450 BM3 (P450 BM3) could be engineered to cata... Read More about Indigo Formation and Rapid NADPH Consumption Provide Robust Prediction of Raspberry Ketone Synthesis by Engineered Cytochrome P450 BM3.