Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. However, contemporary molecular simulation tools and techniques such as molecular dynamics have attained the temporal and spatial resolution for informing possible mechanistic details of events … More Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Computational chemistry for investigating materials’ properties

Perspective article in Science, Vol. 354, Issue. 6309, pp. 180-181, “Making the most of materials computations”   Summary of article: Density functional theory (DFT) is the most popular ab initio (or from first principles) computational chemistry method for investigating interactions between small number of atoms and molecules. Advances in computational resources and algorithms together with … More Computational chemistry for investigating materials’ properties