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