Over the past 20 years, first-principles simulations have become powerful, widely used tools in many, diverse fields of science and engineering. From nanotechnology to planetary science, from ...

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

Chemical structures called cyclopropanes can increase the potency of many drugs, but traditional methods to create this structure require highly reactive -- potentially explosive -- ingredients. Now, ...

Band structure methods are computational and theoretical techniques used to determine the electronic energy–momentum relationships in crystalline solids by solving the Schrödinger or Kohn–Sham ...

A new method developed at Baylor College of Medicine and collaborating institutions allows researchers to better understand ...