Now showing items 1-10 of 342
Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation
(2017-11-22) - Journal article,
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% ...
The X-ray structure of 4-aminobenzyl alcohol (4-aminophenylmethanol)
(2018-11-02) - Journal article,
A second polymorph of 4-aminobenzyl alcohol [orthorhombic, a = 8.95051(15), b = 5.8248(1), c = 12.1645(2) Å, space group Pna21] shows a "herringbone" structure with stacks of hydrogen-bonded molecules when viewed down the b-axis.
Quantum critical points in ferroelectric relaxors : stuffed tungsten bronze K3Li2Ta5O15 and lead pyrochlore (Pb2Nb2O7)
(2018-08) - Journal article,
We have synthesized ceramic specimens of the tetragonal tungsten bronze K3Li2Ta5O15 (KLT) and characterized its phase transition via X-ray diffraction, dielectric permittivity, resonant ultrasonic spectroscopy, and heat ...
All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarised cyclohexane
(2015-04) - Journal article,
The highest-energy stereoisomer of 1,2,3,4,5,6-hexafluorocyclohexane, in which all of the fluorines are ‘up’, is prepared in a 12-step protocol. The molecule adopts a classic chair conformation with alternate C–F bonds ...
Mechanistic study of Ru-NHC-catalyzed hydrodefluorination of fluoropyridines : the influence of the NHC on the regioselectivity of C–F activation and chemoselectivity of C–F versus C–H bond cleavage
(2015-02-06) - Journal article,
We describe a combined experimental and computational study into the scope, regioselectivity, and mechanism of the catalytic hydrodefluorination (HDF) of fluoropyridines, C5F5?xHxN (x = 0?2), at two Ru(NHC)(PPh3)2(CO)H2 ...
Fractionation and DOSY NMR as analytical tools : from model polymers to a technical lignin
(2017-11-30) - Journal article,
One key challenge hindering the valorization of lignin is its structural complexity. Artificial lignin-like materials provide a stepping stone between the simplicity of model compounds and the complexity of lignin. Here, ...
Layered lithium niobium (III) oxide - LiNbO2 as a visible-light-driven photocatalyst for H2 evolution
(2018-11-20) - Journal article,
The search for visible-light photocatalysts is of great significance in clean energy and environmental applications to best utilise solar radiation. Some layered semiconductor photocatalysts have been found to exhibit ...
Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60
(2018-10-18) - Journal article,
Gas phase photoelectron spectroscopy (Rydberg Fingerprint Spectroscopy), TDDFT calculations and low temperature STM studies are combined to provide detailed information on the properties of the diffuse, low-lying Rydberg-like ...
From sequence to enzyme mechanism using multi-label machine learning
(2014-05-19) - Journal article,
Background: In this work we predict enzyme function at the level of chemical mechanism, providing a finer granularity of annotation than traditional Enzyme Commission (EC) classes. Hence we can predict not only whether a ...
Synthesis and characterisation of Au(I)-(ITent) complexes
(2015-01-01) - Journal article,
The synthesis of novel [AuCl(ITent)] and [Au(OH)(ITent)] complexes is reported. They have been fully characterised and their steric parameters were assessed by calculating percent buried volumes and producing steric maps ...