Spatial Control of Heat Flow at the Nanoscale Using Janus Particles
https://pubs.acs.org/doi/10.1021/acsnano.1c08220
THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
Category Uncategorised
Mechanochemistry of phosphate esters confined between sliding iron surfaces
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…
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations
https://pubs.acs.org/doi/10.1021/acs.jpcb.1c05546
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
https://doi.org/10.1103/PhysRevMaterials.5.123801
Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas
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…
Electrically Induced Dirac Fermions in Graphene Nanoribbons
https://pubs.acs.org/doi/pdf/10.1021/acs.nanolett.1c03596
Orthogonal Quantum Many-Body Scars
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.150601
Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme
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…
Impact of nanoscale morphology on charge carrier delocalization and mobility in an organic semiconductor
https://onlinelibrary.wiley.com/doi/10.1002/adma.202104852
Machine learning potentials for complex aqueous systems made simple
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…