It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the over-structuring and slow diffusion predicted by most current…
Conglomerate crystallisation is the behaviour responsible for spontaneous resolution and the discovery of molecular chirality by Pasteur. The phenomenon of conglomerate crystallisation of chiral organic molecules has been left largely…
The inability to synthesize hierarchical structures with independently tailored nanoscale and mesoscale features limits the discovery of next-generation multifunctional materials. We present a programmable molecular self-assembly strategy to craft nanostructured…
One of the critical tools of persistent homology is the persistence diagram.We demonstrate the applicability of a persistence diagram showing the existence of topological features (here rings in a 2D…
The best performing molecular nanomagnets are currently designed by carefully arranging p-element donor atoms (usually carbon, nitrogen and/or oxygen) around the central magnetic ion. Inspired by the structure of the…
Laccases are enzymes catalyzing oxidation of a wide range of organic and inorganic substrates accompanied by molecular oxygen reduction to water. Previously studies of oxygen reduction by laccases have recently…