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 ...

Researchers from Cleveland Clinic and IBM have recently published findings in the Journal of Chemical Theory and Computation that could lay the groundwork for applying quantum computing methods to ...

Nicola Marzari, head of the Theory and Simulation of Materials laboratory at EFPL and director of NCCR MARVEL, has just published a review of electronic-structure methods as part of a special edition ...

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 ...