All 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

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

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

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

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

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

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

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

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

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

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.

Densely functionalised spirocyclic oxetane-piperidine scaffolds for drug discovery (2017)
Journal Article

A spirocyclic, sp3-atom rich oxetane-containing scaffold was synthesised in just two steps via a gold catalysed propargylic alcohol rearrangement. The key gold cyclisation can be undertaken on a 40 g scale allowing the preparation of 419 lead-like co... Read More about Densely functionalised spirocyclic oxetane-piperidine scaffolds for drug discovery.

Determination of pore network accessibility in hierarchical porous solids (2017)
Journal Article

This paper validates the hypothesis that the supposedly non-specific adsorbates nitrogen and argon wet heavy metals differently, and shows how this unexpected effect can be actively utilised to deliver information on pore inter-connectivity. To explo... Read More about Determination of pore network accessibility in hierarchical porous solids.

Additive manufacture of complex 3D Au-containing nanocomposites by simultaneous two-photon polymerisation and photoreduction (2017)
Journal Article

© 2017 The Author(s). The fabrication of complex three-dimensional gold-containing nanocomposite structures by simultaneous two-photon polymerisation and photoreduction is demonstrated. Increased salt delivers reduced feature sizes down to line width... Read More about Additive manufacture of complex 3D Au-containing nanocomposites by simultaneous two-photon polymerisation and photoreduction.

Engineering substrate promiscuity in halophilic alcohol dehydrogenase (HvADH2) by in silico design (2017)
Journal Article

An alcohol dehydrogenase from the halophilic archaeon Haloferax volcanii (HvADH2) has been engineered by rational design to broaden its substrate scope towards the conversion of a range of aromatic substrates, including flurbiprofenol, that is an int... Read More about Engineering substrate promiscuity in halophilic alcohol dehydrogenase (HvADH2) by in silico design.

Interstellar dehydrogenated PAH anions: vibrational spectra (2017)
Journal Article

Interstellar Polycyclic Aromatic Hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the ISM. Besides in their pure... Read More about Interstellar dehydrogenated PAH anions: vibrational spectra.

Enantioselective rhodium-catalyzed coupling of arylboronic acids, 1,3-enynes, and Imines by alkenyl-to-allyl 1,4-rhodium(I) migration (2017)
Journal Article

A chiral rhodium complex catalyzes the highly enantioselective coupling of arylboronic acids, 1,3-enynes, and imines to give homoallylic sulfamates. The key step is the generation of allylrhodium(I) species by alkenyl-to-allyl 1,4-rhodium(I) migratio... Read More about Enantioselective rhodium-catalyzed coupling of arylboronic acids, 1,3-enynes, and Imines by alkenyl-to-allyl 1,4-rhodium(I) migration.

Enantioselective Rhodium-Catalyzed Coupling of Arylboronic Acids, 1,3-Enynes, and Imines by Alkenyl-to-Allyl 1,4-Rhodium(I) Migration (2017)
Journal Article

Dehydrocoupling of dimethylamine-borane promoted by manganese(II) m-terphenyl complexes (2017)
Journal Article

Two- and three-coordinate manganese m-terphenyl complexes are precatalysts for the dehydrogenation of dimethylamine-borane (Me2NH·BH3) affording one equivalent of molecular hydrogen and half an equivalent of [Me2N–BH2]2. Experimental studies into the... Read More about Dehydrocoupling of dimethylamine-borane promoted by manganese(II) m-terphenyl complexes.

An iridium–SPO complex as bifunctional catalyst for the highly selective hydrogenation of aldehydes (2017)
Journal Article

A secondary phosphine oxide (SPO) ligand (tert-butyl(phenyl)phosphine oxide) was employed to generate an Ir–SPO complex which shows a particular ability to activate dihydrogen under mild conditions without the help of an external base or additive. Su... Read More about An iridium–SPO complex as bifunctional catalyst for the highly selective hydrogenation of aldehydes.

Sulfonylative and azidosulfonylative cyclizations by visible-light-photosensitization of sulfonyl azides in THF (2017)
Journal Article

The generation of sulfonyl radicals from sulfonyl azides using visible light and a photoactive iridium complex in THF is described. This process was used to promote sulfonylative and azidosulfonylative cyclizations of enynes to give several classes o... Read More about Sulfonylative and azidosulfonylative cyclizations by visible-light-photosensitization of sulfonyl azides in THF.