The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

The simplicity of hard spheres as a model system is deceptive. Although the particles
interact solely through volume exclusion, that nevertheless suffices for a wealth of static and …

Many problems in the physical sciences, machine learning, and statistical inference
necessitate sampling from a high-dimensional, multimodal probability distribution. Markov …

Dynamic DNA nanotechnology often uses toehold-mediated strand displacement for
controlling reaction kinetics. Although the dependence of strand displacement kinetics on …

Metadynamics is a commonly used and successful enhanced sampling method. By the
introduction of a history dependent bias which depends on a restricted number of collective …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

Macromolecular and biomolecular folding landscapes typically contain high free energy
barriers that impede efficient sampling of configurational space by standard molecular …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Classical molecular dynamics simulates the time evolution of molecular systems through the
phase space spanned by the positions and velocities of the constituent atoms. Molecular …

What makes a material a good ice nucleating agent? Despite the importance of
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …