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

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 …

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 …

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 …

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

Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …

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 …