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 ...

Crystal polymorphism, the existence of different crystal structures for the same chemical compound, is a common phenomenon in chemistry. Many compounds are known to form multiple polymorphs depending ...

The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle ...

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 ...

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 ...

Certifying a composite primary structure for a next-generation aircraft is, at its core, a data problem. From coupon to full ...