Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

In this paper we review the current status of high-performance computing applications in the
general area of drug discovery. We provide an introduction to the methodologies applied at …

First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …

Peptide sequences are known to recognize and bind different nanomaterial surfaces, which
has resulted in the screening and identification of hundreds of peptides with the ability to …

Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

Graphene has attracted great interest because of its remarkable properties and numerous
potential applications. A comprehensive understanding of its structural and dynamic …

Metallic nanostructures have become popular for applications in therapeutics, catalysts,
imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict …