The widespread incidence of cardiovascular diseases and associated mortality and
morbidity, along with the advent of powerful computational resources, have fostered an …

CityCOVID is a detailed agent-based model that represents the behaviors and social
interactions of 2.7 million residents of Chicago as they move between and colocate in 1.2 …

Classical molecular dynamics is a computer simulation technique that is in widespread use
across many areas of science, from physics and chemistry to materials, biology, and …

Controlling the structure of graphene oxide (GO) phases and their smaller analogues,
graphene (oxide) quantum dots (GOQDs), is vitally important for any of their widespread …

It is increasingly widely recognized that ensemble-based approaches are required to
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …

Direct numerical simulation (DNS) provides unrivalled levels of detail and accuracy for
simulating turbulent flows. However, like all numerical methods, DNS is subject to …

Reliability and reproducibility in computational science: implementing validation, verification and
uncertainty quantification in silico | Philosophical Transactions of the Royal Society A …

Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of
computational science out of which actionable outcomes are anticipated. Much of the …

Using very large‐scale classical molecular dynamics, the mechanics of nano‐reinforcement
of graphene‐based nanocomposites are examined. Simulations show that significant …

An important subset of today's global crises, such as the 2015 migration crisis in Syria and
the 2020 COVID pandemic, has a rapid and hard-to-extrapolate evolution that complicates …