by RIG Admin | Apr 23, 2019 | Research highlights
Copper-containing nitrite reductase enzymes (CuNiRs) play a key role in the global nitrogen cycle by reducing nitrite (NO2−) to nitric oxide (NO). CuNiRs come in two-domain and three-domain forms, where the former have one cupredoxin domain and the latter have an...
by RIG Admin | Apr 18, 2019 | Research highlights
The role of oxygen vacancies in the transparent conducting oxides (TCOs) In2O3, SnO2 and ZnO has remained controversial, with some studies indicating that they act as shallow donors, but many computational studies using plane-wave supercell techniques claiming that...
by RIG Admin | Apr 16, 2019 | Research highlights
Chemical reactions in the interstellar medium occur at low temperature, often on ice surfaces. Those are found to enhance chemical reactivity. In combination with atom tunnelling, reactions with a significant activation barrier can take place even at the cryogenic...
by RIG Admin | Mar 28, 2019 | Research highlights
The biochemical turnover of taurin is catalysed by taurine dioxygenase, aided by molecular oxygen and alpha-ketogluterate. The rate-limiting step is a hydrogen atom transfer for which a significant kinetic isotope effect was found experimentally. To study it with high...
by RIG Admin | Mar 26, 2019 | Research highlights
If you’ve used ChemShell in published research, we would like to highlight it on this page and on our Twitter feed to help publicise your work and demonstrate the capabilities of the program. If you would like to highlight your research here please email Tom...
by RIG Admin | Jan 3, 2019 | Py-ChemShell, Research highlights
The project to redevelop ChemShell as a python-based program has been published in the Journal of Chemical Theory and Computation. The new version of ChemShell has been re-engineered from the ground up with a new QM/MM driver module, an improved parallelization...
