Outputs (158)

Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles (2020)
Journal Article
Jain, A., Trindade, G. F., Hicks, J. M., Potts, J. C., Rahman, R., J. M. Hague, R., Amabilino, D. B., Pérez-García, L., & Rawson, F. J. (2021). Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles. Journal of Colloid and Interface Science, 587, 150-161. https://doi.org/10.1016/j.jcis.2020.12.025

Protein orientation in nanoparticle-protein conjugates plays a crucial role in binding to cell receptors and ultimately, defines their targeting efficiency. Therefore, understanding fundamental aspects of the role of protein orientation upon adsorpti... Read More about Modulating the biological function of protein by tailoring the adsorption orientation on nanoparticles.

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method (2020)
Journal Article
Ryley, M. S., Withnall, M., Irons, T. J. P., Helgaker, T., & Teale, A. M. (2021). Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. Journal of Physical Chemistry A, 125(1), 459-475. https://doi.org/10.1021/acs.jpca.0c09502

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-... Read More about Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry (2020)
Journal Article
Jordan, A., Stoy, P., & Sneddon, H. F. (2021). Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry. Chemical Reviews, 121(3), 1582-1622. https://doi.org/10.1021/acs.chemrev.0c00709

Chlorinated solvents were once, and in many places are still, ubiquitous in chemistry laboratories. This review explores the properties that led to such widespread use, why there is now an increasing drive to minimize usage, and what alternatives are... Read More about Chlorinated Solvents: Their Advantages, Disadvantages, and Alternatives in Organic and Medicinal Chemistry.

Gas Transport Properties of the Metal-Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes (2020)
Journal Article
Aliyev, E., Warfsmann, J., Tokay, B., Shishatskiy, S., Lee, Y.-J., Lillepaerg, J., Champness, N. R., & Filiz, V. (2021). Gas Transport Properties of the Metal-Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes. ACS Sustainable Chemistry and Engineering, 9(2), 684-694. https://doi.org/10.1021/acssuschemeng.0c06297

The current study summarizes the findings of single-gas transport performances of mixed matrix thin-film composite membranes consisting of metal-organic frameworks (MOFs) incorporated into a polymer of intrinsic microporosity (PIM-1). Mg-MOF-74, MIL-... Read More about Gas Transport Properties of the Metal-Organic Framework (MOF)-Assisted Polymer of Intrinsic Microporosity (PIM-1) Thin-Film Composite Membranes.

Gel-Polymer Electrolytes Based on Poly(Ionic Liquid)/Ionic Liquid Networks (2020)
Journal Article
Sen, S., Goodwin, S. E., Barbará, P. V., Rance, G. A., Wales, D., Cameron, J. M., Sans, V., Mamlouk, M., Scott, K., & Walsh, D. A. (2021). Gel-Polymer Electrolytes Based on Poly(Ionic Liquid)/Ionic Liquid Networks. ACS Applied Polymer Materials, 3(1), 200-208. https://doi.org/10.1021/acsapm.0c01042

The use of electrically charged, polymerized ionic liquids (polyILs) offers opportunities for the development of gel-polymer electrolytes (GPEs), but the rational design of such systems is in its infancy. In this work, we compare the properties of po... Read More about Gel-Polymer Electrolytes Based on Poly(Ionic Liquid)/Ionic Liquid Networks.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere (2020)
Preprint / Working Paper
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., Stamm, B., Mann, I., & 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., Lewis, W., Argent, S. P., McMaster, J., & 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.

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?.

Natural optical activity as the origin of the large chiroptical properties in π-conjugated polymer thin films (2020)
Journal Article
Wade, J., Hilfiker, J. N., Brandt, J. R., Liirò-Peluso, L., Wan, L., Shi, X., Salerno, F., Ryan, S. T. J., Schöche, S., Arteaga, O., Jávorfi, T., Siligardi, G., Wang, C., Amabilino, D. B., Beton, P. H., Campbell, A. J., & 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 π-conjugated polymer thin films.