The physical-chemistry of the graphene/aqueous–electrolyte interface underpins the
operational conditions of a wide range of devices. Despite its importance, this interface is …

The optical, electronic, and mechanical properties of graphite, few-layer, and two-
dimensional (2D) materials have prompted a considerable number of applications …

Due to intense interest in the potential applications of quantum computing, it is critical to
understand the basis for potential exponential quantum advantage in quantum chemistry …

Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

The flow of water in carbon nanochannels has defied understanding thus far, with
accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates …

Membrane-based applications such as osmotic power generation, desalination and
molecular separation would benefit from decreasing water friction in nanoscale channels …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …

We review recent advances in the capabilities of the open source ab initio Quantum Monte
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …