Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters
https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00752e
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
Blog
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
https://pubs.acs.org/doi/10.1021/jacs.1c13507
A microstructure image-based numerical model for predicting the fracture toughness of alumina trihydrate (ATH) filled poly(methyl methacrylate) (PMMA) composites
https://www.sciencedirect.com/science/article/pii/S135983682200021X
Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells
https://www.nature.com/articles/s41566-021-00950-4
Data-driven simulation and characterisation of gold nanoparticle melting
https://www.nature.com/articles/s41467-021-26199-7
Triplet Generation Dynamics in Si- and Ge-Bridged Conjugated Copolymers
https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09253
Spatial Control of Heat Flow at the Nanoscale Using Janus Particles
https://pubs.acs.org/doi/10.1021/acsnano.1c08220
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