This review describes some important physical characteristics of the pathways (ie,
dynamical processes) by which molecular, nanoscale, and micrometer-scale self-assembly …

Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …

Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

We introduce an extended version of oxDNA, a coarse-grained model of deoxyribonucleic
acid (DNA) designed to capture the thermodynamic, structural, and mechanical properties of …

The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …

The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is
analyzed. For that purpose the predictions for ten different properties of water are …

Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable
changes in structural and electronic properties under compression. There has been intense …