Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

Molecular dynamics (MD) simulations have emerged as an indispensable tool for elucidating the underlying atomistic mechanisms in sintering processes. By tracking individual atoms and their ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

This schematic illustrates the key processes involved in the aggregation of nanoplastics (NPs) and natural organic matter (NOMs). The image highlights weak interactions, surface reactivity, and ...

Quantum spin liquids are fascinating states of matter where magnetic spins stay disordered, defying the usual rules of magnetism. Scientists have made an exciting discovery about one such material.

Structural alterations in the genome, particularly those leading to fusion oncogenes, represent cornerstone events in the biology of both solid and ...