Scientists have revealed a new timeline for historic coral structures in French Polynesia thanks to the modern uranium-thorium dating method ...

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 ...

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, ...

The method reveals that the lattice, which forms the major structural component of the human immunodeficiency virus (HIV), is dynamic. The discovery of a diffusing lattice made from Gag and GagPol ...

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 ...

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 ...

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 ...

Previous methods for studying fluid-structure interactions with deformable structures — both experimental and computational — ...