Outputs (165)

Efficient calculation of molecular integrals over London atomic orbitals (2017)
Journal Article
Irons, T. J., Zemen, J., & Teale, A. M. (in press). Efficient calculation of molecular integrals over London atomic orbitals. Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.7b00540

The use of London atomic orbitals (LAOs) in a non-perturbative manner enables the determination of gauge-origin invariant energies and properties for molecular species in arbitrarily strong magnetic fields. Central to the efficient implementation of... Read More about Efficient calculation of molecular integrals over London atomic orbitals.

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., & Wright, T. G. (2017). Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene. Chemical Physics Letters, 684, 339-345. https://doi.org/10.1016/j.cplett.2017.07.008

The S1 ← S0 (A ~ 1B2 ← X~ 1A1) electronic transition of para-chlorofluorobenzene has been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy. Assignment of the vibrational structure has been achieved by comparison with... Read More about Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene.

Versatile routes to functional RAFT chain transfer agents through the Passerini multicomponent reaction (2017)
Journal Article
Pearce, A. K., Travanut, A., Couturaud, B., Taresco, V., Howdle, S. M., Alexander, M. R., & Alexander, C. (2017). Versatile routes to functional RAFT chain transfer agents through the Passerini multicomponent reaction. ACS Macro Letters, 6(7), 781-785. https://doi.org/10.1021/acsmacrolett.7b00415

The widespread adoption of RAFT polymerization stems partly from the ease and utility of installing a functional chain transfer agent onto the ends of the generated polymer chains. In parallel, the Passerini multicomponent reaction offers great versa... Read More about Versatile routes to functional RAFT chain transfer agents through the Passerini multicomponent reaction.

One-pot synthesis of micron-sized polybetaine particles: innovative use of supercritical carbon dioxide (2017)
Journal Article
Bassett, S. P., Birkin, N. A., Jennings, J., Champman, E., O'Reilly, R. K., Howdle, S. M., & Willcock, H. (in press). One-pot synthesis of micron-sized polybetaine particles: innovative use of supercritical carbon dioxide. Polymer Chemistry, 8, https://doi.org/10.1039/C7PY00455A

Polybetaines exhibit unique properties combining anti-polyelectrolyte and low protein fouling behaviour, as well as biocompatibility. To date, the synthesis of polybetaine particles >50 nm has proved to be extremely challenging with standard emulsion... Read More about One-pot synthesis of micron-sized polybetaine particles: innovative use of supercritical carbon dioxide.

Ultra-high surface area mesoporous carbons for colossal pre combustion CO2 capture and storage as materials for hydrogen purification (2017)
Journal Article
Cox, M., & Mokaya, R. (2017). Ultra-high surface area mesoporous carbons for colossal pre combustion CO2 capture and storage as materials for hydrogen purification. Sustainable Energy and Fuels, https://doi.org/10.1039/C7SE00300E

Carbon capture and storage (CCS) by solid adsorbents is currently attracting a great deal of attention. In this study, a new direction in the treatment of activateable carbon-containing precursors generated a family of mesoporous carbons that possess... Read More about Ultra-high surface area mesoporous carbons for colossal pre combustion CO2 capture and storage as materials for hydrogen purification.

Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., Whalley, L. E., & Wright, T. G. (2017). Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences. Journal of Chemical Physics, 146(24), Article 244310. https://doi.org/10.1063/1.4986862

A study of the vibration and vibration-torsion levels of para-fluorotoluene (pFT) in the 580–830 cm-1 region is presented, where a number of features are located whose identity is complicated by interactions and overlap. We examine this region with a... Read More about Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences.

Closed bipolar electrodes for spatial separation of H2 and O2 evolution during water electrolysis and the development of high-voltage fuel cells (2017)
Journal Article
Goodwin, S., & Walsh, D. A. (2017). Closed bipolar electrodes for spatial separation of H2 and O2 evolution during water electrolysis and the development of high-voltage fuel cells. ACS Applied Materials and Interfaces, 9(28), 23654-23661. https://doi.org/10.1021/acsami.7b04226

Electrolytic water splitting could potentially provide clean H2 for a future ‘Hydrogen Economy.’ However, as H2 and O2 are produced in close proximity to each other in water electrolysers, mixing of the gases can occur during electrolysis, with pote... Read More about Closed bipolar electrodes for spatial separation of H2 and O2 evolution during water electrolysis and the development of high-voltage fuel cells.

A practical and catalyst-free trifluoroethylation reaction of amines using trifluoroacetic acid (2017)
Journal Article
Andrews, K. G., Faizova, R., & Denton, R. M. (in press). A practical and catalyst-free trifluoroethylation reaction of amines using trifluoroacetic acid. Nature Communications, 8, Article 15913. https://doi.org/10.1038/ncomms15913

Amines are a fundamentally important class of biologically active compounds and the ability to manipulate their physicochemical properties through the introduction of fluorine is of paramount importance in medicinal chemistry. Current synthesis metho... Read More about A practical and catalyst-free trifluoroethylation reaction of amines using trifluoroacetic acid.

Ionization of pyridine: interplay of orbital relaxation and electron correlation (2017)
Journal Article
Trofimov, A., Holland, D., Powis, I., Menzies, R., Potts, A., Karlsson, L., …Schirmer, J. (in press). Ionization of pyridine: interplay of orbital relaxation and electron correlation. Journal of Chemical Physics, 146(24), Article 244307. https://doi.org/10.1063/1.4986405

The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green’s function and the outer-valence Green’s function method. The results were used to... Read More about Ionization of pyridine: interplay of orbital relaxation and electron correlation.

Mild synthesis of poly(HEMA)-networks as well-defined nanoparticles in supercritical carbon dioxide (2017)
Journal Article
Parilti, R., Alaimo, D., Grignard, B., Boury, F., Howdle, S., & Jerome, C. (2017). Mild synthesis of poly(HEMA)-networks as well-defined nanoparticles in supercritical carbon dioxide. Journal of Materials Chemistry B, 5, https://doi.org/10.1039/C7TB00740J

Free-radical dispersion polymerisation of 2-hydroxyethyl methacrylate was carried out in supercritical carbon dioxide (scCO2) in the presence of stabilisers based on polyethylene oxide (PEO) and poly(heptadecafluorodecyl acrylate) (PFDA). Different a... Read More about Mild synthesis of poly(HEMA)-networks as well-defined nanoparticles in supercritical carbon dioxide.