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,…
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…
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…
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…