My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Researchers from the National University of Singapore (NUS) have developed a computation-guided strategy to produce urea more ...

Condensed matter modelling seeks to predict the structure, electronic behaviour and functional properties of solids and interfaces by solving the equations of quantum mechanics. Central to this effort ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...