Algorithm Development in Computational Materials Science

Computational pharmaceutical materials science

Pharmaceutical materials science addresses the physical solid-state properties of pharmaceutical products, such as solubility and stability of crystal structures. Especially the different properties of different polymorphs, salts and hydrates of an Active Pharmaceutical Ingredient (API) are of interest, although more recently the amorphous state has also received considerable attention. Calcula...

Linköpings universitet Materials Science Computational Materials Science from ab initio

Rajeev Ahuja use state-of-the-art theoretical methods to tackle complex material science systems at a very hight level of detail.

Atomic - Scale Computational Materials Science

ÐAn overview on methodology and leading-edge applications of atomistic computational materials science based on quantum mechanical concepts is presented.

Trends in Computational Materials Science Based on Density Functional Theory

This review deals with computational treatments of subatomic levels of matter based on density functional theory (DFT), and tries to identify several current trends, which are largely consequences of the ever-increasing power of computers, which has substantially extended the performance of conventional DFT beyond its original scope. This review mainly focuses on the conceptual outline, rather ...

Some thoughts about Jürgen Hafner's work in computational materials science.