Outputs (165)

Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study (2017)
Journal Article
Guan, J., Wriglesworth, A., Zhong Sun, X., Brothers, E. N., Zarić, S. D., Evans, M., …George, M. W. (2017). Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study. Journal of the American Chemical Society, https://doi.org/10.1021/jacs.7b12152

Carbon–hydrogen bond activation reactions of alkanes by Tp’Rh(CNR) (Tp’ = Tp = trispyrazolylborate or Tp* = tris(3,5-dimethylpyrazolyl)borate) were followed by timeresolved infrared spectroscopy (TRIR) in the υ(CNR) and υ(BH) spectral regions on Tp*R... Read More about Probing the carbon-hydrogen activation of alkanes following photolysis of Tp’Rh(CNR)(carbodiimide): a computational and time-resolved infrared spectroscopic study.

Optimization of the pore structure of biomass-based carbons in relation to their use for CO2 capture at low and high pressure regimes (2017)
Journal Article
Sevilla, M., Al-Jumialy, A. S. M., Fuertes, A. B., & Mokaya, R. (2018). Optimization of the pore structure of biomass-based carbons in relation to their use for CO2 capture at low and high pressure regimes. ACS Applied Materials and Interfaces, 10(2), https://doi.org/10.1021/acsami.7b10433

A versatile chemical activation approach for the fabrication of sustainable porous carbons with a pore network tunable from micro- to hierarchical micro-/mesoporous is hereby presented. It is based on the use of a less corrosive and less toxic chemic... Read More about Optimization of the pore structure of biomass-based carbons in relation to their use for CO2 capture at low and high pressure regimes.

Ecotoxicity assessment of dicationic versus monocationic ionic liquids as a more environmentally friendly alternative (2017)
Journal Article
Montalbán, M. G., Villora, G., & Licence, P. (2018). Ecotoxicity assessment of dicationic versus monocationic ionic liquids as a more environmentally friendly alternative. Ecotoxicology and Environmental Safety, 150, https://doi.org/10.1016/j.ecoenv.2017.11.073

One of the reasons why ionic liquids have received growing interest from researchers is their environmentally interesting characteristics, such as their negligible vapour pressure and their good chemical and thermal properties. In particular, dicatio... Read More about Ecotoxicity assessment of dicationic versus monocationic ionic liquids as a more environmentally friendly alternative.

Social Network Research (2017)
Book Chapter
Long, J. C., & Bishop, S. (2017). Social Network Research. In P. Liamputtong (Ed.), Handbook of research methods in health social sciences (1-16). Singapore: Springer. https://doi.org/10.1007/978-981-10-2779-6_110-1

Analysis of networks is increasingly seen as important for understanding the patterns, processes and consequences of social relationships in healthcare. Networks can be formal, mandated structures (e.g., a clinical network), can emerge from sharing a... Read More about Social Network Research.

Electrostatic self-assembly: understanding the significance of the solvent (2017)
Journal Article
Lindgren, E. B., Derbenev, I. N., Khachatourian, A., Chan, H., Stace, A. J., & Besley, E. (2018). Electrostatic self-assembly: understanding the significance of the solvent. Journal of Chemical Theory and Computation, 14(2), https://doi.org/10.1021/acs.jctc.7b00647

The electrostatic deposition of particles has become a very effective route to the assembly of many nanoscale materials. However, fundamental limitations to the process are presented by the choice of solvent, which can either suppress or promote self... Read More about Electrostatic self-assembly: understanding the significance of the solvent.

DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet (2017)
Journal Article
Jasim, S. B., Li, Z., Guest, E. E., & Hirst, J. D. (in press). DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet. Journal of Molecular Biology, https://doi.org/10.1016/j.jmb.2017.12.009

A fully quantitative theory connecting protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. The web-server DichroCalc (http://comp.chem.nottingham.ac.u... Read More about DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet.

Assessment of basis sets for density functional theory based calculations of core electron spectroscopies (2017)
Journal Article
Fouda, A. E., & Besley, N. A. (2018). Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 137, Article 6. https://doi.org/10.1007/s00214-017-2181-0

The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including... Read More about Assessment of basis sets for density functional theory based calculations of core electron spectroscopies.

Dealkanative Main Group Couplings across the peri-Gap (2017)
Journal Article
Taylor, L. J., Bühl, M., Chalmers, B. A., Ray, M. J., Wawrzyniak, P., Walton, J. C., …Kilian, P. (2017). Dealkanative Main Group Couplings across the peri-Gap. Journal of the American Chemical Society, 139(51), 18545-18551. https://doi.org/10.1021/jacs.7b08682

Here, we highlight the ability of peri-substitution chemistry to promote a series of unique P-P/P-As coupling reactions, which proceed with concomitant C-H bond formation. This dealkanative reactivity represents an interesting and unexpected expansio... Read More about Dealkanative Main Group Couplings across the peri-Gap.

Drug-Loaded Supramolecular Gels Prepared in a Microfluidic Platform: Distinctive Rheology and Delivery through Controlled Far-from-Equilibrium Mixing (2017)
Journal Article
Sathyanarayanan, G., Rodrigues, M., Limón, D., Rodriguez-Trujillo, R., Puigmartí-Luis, J., Pérez-García, L., & Amabilino, D. B. (2017). Drug-Loaded Supramolecular Gels Prepared in a Microfluidic Platform: Distinctive Rheology and Delivery through Controlled Far-from-Equilibrium Mixing. ACS Omega, 2(12), 8849-8858. https://doi.org/10.1021/acsomega.7b01800

It is shown here that controlled mixing of a gelator, drug, solvent, and antisolvent in a microfluidic channel leads to faster setting gels and more robust materials with longer release profiles than the physical gels of the same composition obtained... Read More about Drug-Loaded Supramolecular Gels Prepared in a Microfluidic Platform: Distinctive Rheology and Delivery through Controlled Far-from-Equilibrium Mixing.

Lattice-Matched Epitaxial Graphene Grown on Boron Nitride (2017)
Journal Article
Davies, A., Albar, J., Summerfield, A., Thomas, J. C., Cheng, T. S., Korolkov, V. V., …Beton, P. H. (2018). Lattice-Matched Epitaxial Graphene Grown on Boron Nitride. Nano Letters, 18(1), 498-504. https://doi.org/10.1021/acs.nanolett.7b04453

Lattice-matched graphene on hexagonal boron nitride is expected to lead to the formation of a band-gap but requires the formation of highly strained material and has not hitherto been realised. We demonstrate that aligned, lattice-matched graphene ca... Read More about Lattice-Matched Epitaxial Graphene Grown on Boron Nitride.