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…