The thionolactone 3,3-dimethyl-2,3-dihydro-5H-benzodioxepine-5-thione (DBT) is shown to homopolymerize and, for the first time, copolymerize with styrene and methacrylates, introducing degradable thioester backbone functionality. The rapid copolymerization with styrene was exploited…
While QM/MM studies of enzymatic reactions are widely used in computational chemistry, the results of such studies are subject to numerous sources of uncertainty, and the effect of different choices…
Excitonic energy transfer in light harvesting complexes, the primary process of photosynthesis, operates with near-unity efficiency. Experimental and theoretical studies suggest that quantum mechanical wave-like motion of excitons in the…
The energy and entropy, expressed in free energy, determine the behavior of a system. Therefore, infinite knowledge of these two quantities leads to precise prediction of the system’s trajectories. Here,…
In calculations based on density functional theory, the “HOMO-LUMO gap” (difference between the highest occupied and lowest unoccupied molecular orbital energies) is often used as a low-cost, ad hoc approximation…
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…