This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

It is vital to explore effective ways for prolonging electrode lifespans under harsh electrolysis
conditions, such as high current densities, acid environment, and impure water source. Here …

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

In this work, we discuss the use of scaled charges when developing force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

Na v 1.7 represents a preeminent target for next-generation analgesics for its critical role in
pain sensation. Here we report a 2.2-Å resolution cryo-EM structure of wild-type (WT) Na v …

Mechanisms of CaCO3 nucleation from solutions that depend on multistage pathways and
the existence of species far more complex than simple ions or ion pairs have recently been …

Neural network potentials have recently emerged as an efficient and accurate tool for
accelerating ab initio molecular dynamics (AIMD) in order to simulate complex condensed …

To examine ion solvation, exchange, and speciation for minority components in molten salts
(MS) typically found as corrosion products, we propose a multimodal approach combining …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

The accurate description of the structures of water and hydrated ions is important in
electrochemical desalination, ion separation, and supercapacitors. In this work, we present …