All Outputs (1469)

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere (2020)
Working Paper
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., …Besley, E. The influence of surface charge on the coalescence of ice and dust particles in the mesosphere

Agglomeration of charged ice and dust particles in the mesosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted whilst varying particle s... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere.

Structural and electronic studies of substituted m-terphenyl lithium complexes (2020)
Journal Article
Valentine, A. J., Geer, A. M., Taylor, L. J., Teale, A. M., Wood, K. E., Williams, H. E. L., …Kays, D. L. (2021). Structural and electronic studies of substituted m-terphenyl lithium complexes. Dalton Transactions, 50(2), 722-728. https://doi.org/10.1039/d0dt03972a

The effect of para-substitution upon the structural and electronic properties of a series of m-terphenyl lithium complexes [R-Ar#-Li]2 (R = t-Bu 1, SiMe32, H 3, Cl 4, CF35; where R-Ar# = 2,6-{2,6-Xyl}2-4-R-C6H2 and 2,6-Xyl = 2,6-Me2C6H3) has been inv... Read More about Structural and electronic studies of substituted m-terphenyl lithium complexes.

Torsions of N-methylpyrrole and its cation (2020)
Journal Article
Wright, T. G., Davies, A. R., & Kemp, D. J. (2021). Torsions of N-methylpyrrole and its cation. Chemical Physics Letters, 763, Article 138227. https://doi.org/10.1016/j.cplett.2020.138227

Torsional levels in N-methylpyrrole are investigated in the ground (S0) and first excited (S1) neutral states using two-dimensional laser-induced fluorescence (2D-LIF), and in the ground state cation (D0+) using zero-electron-kinetic-energy (ZEKE) sp... Read More about Torsions of N-methylpyrrole and its cation.

Natural optical activity as the origin of the large chiroptical properties in ?-conjugated polymer thin films (2020)
Journal Article
Wade, J., Hilfiker, J. N., Brandt, J. R., Liirò-Peluso, L., Wan, L., Shi, X., …Fuchter, M. J. (2020). Natural optical activity as the origin of the large chiroptical properties in π-conjugated polymer thin films. Nature Communications, 11(1), Article 6137. https://doi.org/10.1038/s41467-020-19951-y

Polymer thin films that emit and absorb circularly polarised light have been demonstrated with the promise of achieving important technological advances; from efficient, high-performance displays, to 3D imaging and all-organic spintronic devices. How... Read More about Natural optical activity as the origin of the large chiroptical properties in ?-conjugated polymer thin films.

Functionalization of Carbon Surfaces Tunes the Redox Stability of Polyoxometalate@Carbon Electrodes (2020)
Journal Article
Mughal, N. S., Walsh, D. A., & Newton, G. N. (2020). Functionalization of Carbon Surfaces Tunes the Redox Stability of Polyoxometalate@Carbon Electrodes. ACS Applied Energy Materials, 3(12), 12308-12315. https://doi.org/10.1021/acsaem.0c02360

The use of redox-active polyoxometalates (POMs) offers unique opportunities for the development of advanced functional materials, but the use of such systems is often limited by their instability in operando. To enhance the functional stability of PO... Read More about Functionalization of Carbon Surfaces Tunes the Redox Stability of Polyoxometalate@Carbon Electrodes.

Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared? (2020)
Journal Article
Davies, A. R., Kemp, D. J., & Wright, T. G. (2020). Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared?. AIP Advances, 10(12), Article 125206. https://doi.org/10.1063/5.0032146

Coupling between vibrations, and between vibrations and torsions - a generalization of intramolecular vibrational redistribution (IVR) - provides routes to internal energy delocalization, which can stabilize molecules following photoexcitation. Follo... Read More about Methyl-torsion-facilitated internal energy delocalization following electronic excitation in m -fluorotoluene: Can meta and para substitution be directly compared?.

Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons (2020)
Journal Article
Chadwick, R. J., Wickham, K., & Besley, N. A. (2020). Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 139(12), Article 185. https://doi.org/10.1007/s00214-020-02697-7

The identification of the carriers of the absorption features associated with the diffuse interstellar bands (DIBs) is a long-standing problem in astronomical spectroscopy. Computational simulations can contribute to the assignment of the carriers of... Read More about Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.

General synthesis of single atom electrocatalysts: via a facile condensation-carbonization process (2020)
Journal Article
Chen, W., Luo, X., Slater, T. . J., Ling, S., Zhou, Y., Bao, R., …Shen, Y. (2020). General synthesis of single atom electrocatalysts: via a facile condensation-carbonization process. Journal of Materials Chemistry A, 8(48), 25959-25969. https://doi.org/10.1039/d0ta08115a

The general and cost-effective synthesis of single atom electrocatalysts (SAECs) still remains a great challenge. Herein, we report a general synthetic protocol for the synthesis of SAECs via a simple condensation-carbonization process, in which furf... Read More about General synthesis of single atom electrocatalysts: via a facile condensation-carbonization process.

Flame spheroidisation of dense and porous Ca2Fe2O5 microspheres (2020)
Journal Article
Molinar Díaz, J., Samad, S. A., Steer, E., Neate, N., Constantin, H., Islam, M. T., …Ahmed, I. (2020). Flame spheroidisation of dense and porous Ca2Fe2O5 microspheres. Materials Advances, 1(9), 3539-3544. https://doi.org/10.1039/d0ma00564a

Compositionally uniform magnetic Ca2Fe2O5 (srebrodolskite) microspheres created via a rapid, single-stage flame spheroidisation (FS) process using magnetite and carbonate based porogen (1:1 Fe3O4:CaCO3) feedstock powders, are described. Two types of... Read More about Flame spheroidisation of dense and porous Ca2Fe2O5 microspheres.

An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride (2020)
Journal Article
Holland, D., Nandi, S., Nicolas, C., Bozek, J., Patanen, M., & Powis, I. (2021). An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride. Chemical Physics, 542, Article 111050. https://doi.org/10.1016/j.chemphys.2020.111050

Polarization dependent photoelectron spectra encompassing the outer valence orbitals of oxalyl chloride have been recorded in the photon energy range 19 – 91 eV. These have allowed photoelectron anisotropy parameters and branching ratios to be determ... Read More about An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride.

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2 (2020)
Journal Article
Alves Costa Pacheco, A., Fernandes Da Silva Filho, A., Kortsen, K., Hanson-Heine, M., Taresco, V., Hirst, J. D., …Howdle, S. M. (2021). Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2. Chemical Science, 12(3), 1016-1030. https://doi.org/10.1039/d0sc05281g

Reversible addition-fragmentation chain transfer (RAFT) dispersion polymerisation of methyl methacrylate (MMA) is performed in supercritical carbon dioxide (scCO2) with 2-(dodecylthiocarbonothioylthio)-2-methylpropionic acid (DDMAT) present as chain... Read More about Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2.

Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems (2020)
Journal Article
Bordet, A., Moos, G., Welsh, C., Licence, P., Luska, K. L., & Leitner, W. (2020). Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems. ACS Catalysis, 10(23), 13904-13912. https://doi.org/10.1021/acscatal.0c03559

Rhodium nanoparticles (NPs) immobilized on imidazolium-based supported ionic liquid phases (Rh@SILP) act as effective catalysts for the hydrogenation of biomass-derived furfuralacetone. The structure of ionic liquid-type (IL) molecular modifiers was... Read More about Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems.

Synthesis and Antibacterial Evaluation of New Pyrazolo[3,4-d]pyrimidines Kinase Inhibitors (2020)
Journal Article
Greco, C., Catania, R., Balacco, D. L., Taresco, V., Musumeci, F., Alexander, C., …Schenone, S. (2020). Synthesis and Antibacterial Evaluation of New Pyrazolo[3,4-d]pyrimidines Kinase Inhibitors. Molecules, 25(22), Article 5354. https://doi.org/10.3390/molecules25225354

Pyrazolo[3,4-d]pyrimidines represent an important class of heterocyclic compounds well-known for their anticancer activity exerted by the inhibition of eukaryotic protein kinases. Recently, pyrazolo[3,4-d]pyrimidines have become increasingly attracti... Read More about Synthesis and Antibacterial Evaluation of New Pyrazolo[3,4-d]pyrimidines Kinase Inhibitors.

Molecular Quantum Rings Formed from a π -Conjugated Macrocycle (2020)
Journal Article
Judd, C. J., Nizovtsev, A. S., Plougmann, R., Kondratuk, D. V., Anderson, H. L., Besley, E., & Saywell, A. (2020). Molecular Quantum Rings Formed from a π -Conjugated Macrocycle. Physical Review Letters, 125(20), Article 206803. https://doi.org/10.1103/PhysRevLett.125.206803

The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterized via scanning tunneling microscopy and scanning tunneling spectroscopy. Our measurements access the energetic and spatial distribution... Read More about Molecular Quantum Rings Formed from a π -Conjugated Macrocycle.

Polymerisation-induced self-assembly (PISA) as a straightforward formulation strategy for stimuli-responsive drug delivery systems and biomaterials: recent advances (2020)
Journal Article
Phan, H., Taresco, V., Penelle, J., & Couturaud, B. (2021). Polymerisation-induced self-assembly (PISA) as a straightforward formulation strategy for stimuli-responsive drug delivery systems and biomaterials: recent advances. Biomaterials Science, 9(1), 38-50. https://doi.org/10.1039/d0bm01406k

Stimuli-responsive amphiphilic block copolymers have emerged as promising nanocarriers for enhancing site-specific and on-demand drug release in response to a range of stimuli such as pH, the presence of redox agents, and temperature. The formulation... Read More about Polymerisation-induced self-assembly (PISA) as a straightforward formulation strategy for stimuli-responsive drug delivery systems and biomaterials: recent advances.

Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice (2020)
Journal Article
Cao, K., Skowron, S. T., Stoppiello, C. T., Biskupek, J., Khlobystov, A. N., & Kaiser, U. (2020). Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice. Angewandte Chemie, 132(51), 23122-23127. https://doi.org/10.1002/ange.202010630

Porous graphene has shown promise as a new generation of selective membrane for sieving atoms, ions and molecules. However, the atomistic mechanisms of permeation through defects in the graphenic lattice are still unclear and remain unobserved in act... Read More about Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice.

Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice (2020)
Journal Article
Cao, K., Skowron, S. T., Stoppiello, C. T., Biskupek, J., Khlobystov, A. N., & Kaiser, U. (2020). Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice. Angewandte Chemie International Edition, 59(51), 22922-22927. https://doi.org/10.1002/anie.202010630

Porous graphene has shown promise as a new generation of selective membrane for sieving atoms, ions and molecules. However, the atomistic mechanisms of permeation through defects in the graphenic lattice are still unclear and remain unobserved in act... Read More about Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice.

Structural characterisation of molecular conformation and the incorporation of adatoms in an on-surface Ullmann-type reaction (2020)
Journal Article
Judd, C. J., Junqueira, F. L. Q., Haddow, S. L., Champness, N. R., Duncan, D. A., Jones, R. G., & Saywell, A. (2020). Structural characterisation of molecular conformation and the incorporation of adatoms in an on-surface Ullmann-type reaction. Communications Chemistry, 3(1), Article 166. https://doi.org/10.1038/s42004-020-00402-0

© 2020, The Author(s). The on-surface synthesis of covalently bonded materials differs from solution-phase synthesis in several respects. The transition from a three-dimensional reaction volume to quasi-two-dimensional confinement, as is the case for... Read More about Structural characterisation of molecular conformation and the incorporation of adatoms in an on-surface Ullmann-type reaction.

Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases (2020)
Journal Article
Solé-Daura, A., Rodríguez-Fortea, A., Poblet, J. M., Robinson, D., Hirst, J. D., & Carbó, J. J. (2020). Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases. ACS Catalysis, 10, 13455-13467. https://doi.org/10.1021/acscatal.0c02848

© 2020 American Chemical Society. All rights reserved. The origin of selectivity in protein hydrolysis promoted by Zr(IV)-substituted polyoxometalates (POMs) has been investigated through a variety of computational techniques. Initially, we analyzed... Read More about Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases.

A Machine Learning Protocol for Predicting Protein Infrared Spectra (2020)
Journal Article
Ye, S., Zhong, K., Zhang, J., Hu, W., Hirst, J. D., Zhang, G., …Jiang, J. (2020). A Machine Learning Protocol for Predicting Protein Infrared Spectra. Journal of the American Chemical Society, 142(45), 19071–19077. https://doi.org/10.1021/jacs.0c06530

© 2020 American Chemical Society. Infrared (IR) absorption provides important chemical fingerprints of biomolecules. Protein secondary structure determination from IR spectra is tedious since its theoretical interpretation requires repeated expensive... Read More about A Machine Learning Protocol for Predicting Protein Infrared Spectra.