All Outputs (165)

Efficient calculation of molecular integrals over London atomic orbitals (2017)
Journal Article

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

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

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

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

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

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

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

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.

Mild synthesis of poly(HEMA)-networks as well-defined nanoparticles in supercritical carbon dioxide (2017)
Journal Article

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.

Ionization of pyridine: interplay of orbital relaxation and electron correlation (2017)
Journal Article

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.

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article

A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear dis... Read More about Interpolation of intermolecular potentials using Gaussian processes.

Searching for interstellar C60+ using a new method for high signal-to-noise HST/STIS spectroscopy (2017)
Journal Article

Due to recent advances in laboratory spectroscopy, the first optical detection of a very large molecule has been claimed in the diffuse interstellar medium (ISM): ${{\rm{C}}}_{60}^{+}$ (ionized Buckminsterfullerene). Confirming the presence of this m... Read More about Searching for interstellar C60+ using a new method for high signal-to-noise HST/STIS spectroscopy.

Multi-branched benzylidene ketone based photoinitiators for multiphoton fabrication (2017)
Journal Article

In this article, we report the synthesis of a series of multi-branched benzylidene (BI) ketone-based photo-initiators for two-photon polymerisation based 3D printing/additive manufacturing. Resins prepared by the addition of 1 wt.% of these initiator... Read More about Multi-branched benzylidene ketone based photoinitiators for multiphoton fabrication.

Photophysics of 7-mercapto-4-methylcoumarin and derivatives: complementary fluorescence behaviour to 7-hydroxycoumarins (2017)
Journal Article

The photophysical behaviour of 7-mercapto-4-methylcoumarin (C-SH) and derivatives has been studied in different solvents. In contrast to 7-hydroxy-4-methylcoumarin, C-SH shows poor emission, but high fluorescence when the thiol is alkylated. The orig... Read More about Photophysics of 7-mercapto-4-methylcoumarin and derivatives: complementary fluorescence behaviour to 7-hydroxycoumarins.

Geochemical insight during archaeological geophysical exploration through in situ X?ray fluorescence spectrometry (2017)
Journal Article

Geophysical techniques are widely applied in archaeological exploration, providing rapid and noninvasive site appraisal. Geochemical analyses contribute significantly in archaeometry, but conventional laboratory apparatus requires that samples are re... Read More about Geochemical insight during archaeological geophysical exploration through in situ X?ray fluorescence spectrometry.

Total synthesis of the cyclic dodecapeptides wewakazole and wewakazole B (2017)
Journal Article

The cyclic dodecapeptides wewakazole and wewakazole B have been synthesized by a divergent strategy via a common tris-proline containing oxazole octapeptide and two separate bisoxazole containing tetrapeptide units, followed by peptide coupling and m... Read More about Total synthesis of the cyclic dodecapeptides wewakazole and wewakazole B.

Optimised synthesis and characterisation of 1-adamantyltrimethylphosphonium iodide (2017)
Journal Article

A synthetic route to multigram quantities of 1-adamantyltrimethylphosphonium iodide is reported. The synthesis starts from the commercially available precursor 1-adamantyl bromide and was optimised with respect to yield and ease of purification. The... Read More about Optimised synthesis and characterisation of 1-adamantyltrimethylphosphonium iodide.

Enantioselective Nickel-Catalyzed Intramolecular Allylic Alkenylations Enabled by Reversible Alkenylnickel E /Z Isomerization (2017)
Journal Article

A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase (2017)
Journal Article

SNi or SNi-like mechanisms, in which leaving group departure and nucleophile approach occur on the same ‘front’ face, have been observed previously experimentally and computationally in both the chemical and enzymatic (glycosyltransferase) substituti... Read More about A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase.

Enantioselective nickel-catalyzed intramolecular allylic alkenylations enabled by reversible alkenylnickel E/Z isomerization (2017)
Journal Article

Enantioselective nickel-catalyzed arylative cyclizations of substrates containing a Z-allylic phosphate tethered to an alkyne are described. These reactions give multisubstituted chiral aza- and carbocycles, and are initiated by the addition of an ar... Read More about Enantioselective nickel-catalyzed intramolecular allylic alkenylations enabled by reversible alkenylnickel E/Z isomerization.