THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
The molecular structure of lubricant additives controls not only their adsorption and dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at the macroscale. Here, we show using nonequilibrium molecular dynamics (NEMD) simulations with a reactive force…
https://pubs.acs.org/doi/10.1021/acs.jpcb.1c05546
https://doi.org/10.1103/PhysRevMaterials.5.123801
From astronomy to the surveying of greenhouse gases, a wide range of science and engineering applications rely on the detection of mid-infrared (mid-IR) photons. However, because photons from the mid-IR have less than a tenth of the energy of the…
https://pubs.acs.org/doi/pdf/10.1021/acs.nanolett.1c03596
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.150601
Here, the group of Jochen Blumberger contributed the the modelling and molecular interpretation of ultrafast pump-probe spectrocopy experiments carried out by collaborators at the University of East Anglia. The team reports exceptionally high rates for heme-to-heme electron transfer, on the…
https://onlinelibrary.wiley.com/doi/10.1002/adma.202104852
Researchers from the University of Cambridge, University College London, Imperial College London and Charles University in Prague have developed a powerful machine learning based procedure for molecular simulations of complex systems. The results, reported in the journal PNAS, open the…
Molecular cages have potential as enzyme-mimics and in applications such as catalysis, drug-delivery and sensing. Recently, chemists have attempted to introduce more complexity into their structures in an attempt to emulate Nature’s success with proteins and enzymes. However, it can…