Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Scientific understanding of any kind of radiation effects starts from the primary damage, ie
the defects that are produced right after an initial atomic displacement event initiated by a …

Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Since their modern debut in 2004, 2-dimensional (2D) materials continue to exhibit scientific
and industrial promise, providing a broad materials platform for scientific investigation, and …

In this Article, I review the development of computer simulation techniques for studying
radiation effects in materials from 1946 until 2018. These developments were often closely …

This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

Plasma catalysis is gaining increasing interest for various applications, but the underlying
mechanisms are still far from understood. Hence, more fundamental research is needed to …

This work explains the need for plasma models, introduces arguments for choosing the type
of model that better fits the purpose of each study, and presents the basics of the most …