Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …

We present a hybrid scheme based on classical density functional theory and machine
learning for determining the equilibrium structure and thermodynamics of inhomogeneous …

The rich and diverse dynamics of particle-based systems ultimately originates from the
coupling of their degrees of freedom via internal interactions. To arrive at a tractable …

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors
are becoming increasingly important in the field of electrical energy storage. Theoretical …

This Perspective provides a brief introduction into the theoretical complexity of polaritonic
chemistry, which emerges from the hybrid nature of strongly coupled light–matter states. To …

Systematic development of accurate density functionals has been a decades-long challenge
for scientists. Despite emerging applications of machine learning (ML) in approximating …

Understanding the mechanisms and properties of various transport processes in the
electrolyte, porous electrode, and at the interface between electrode and electrolyte plays a …