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We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters from the valence…
Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip.…
Ion transport through nanopores permeates through many areas of science and technology, from cell behavior to sensing and separation to catalysis and batteries. Two-dimensional materials, such as graphene, molybdenum disulfide (MoS$_2$),…
Two-molecule theory refers to a class of microscopic, self-consistent field theories for the radial distribution function in classical molecular liquids. The version examined here can be considered as one of the very few formally derived…
Electrohydrodynamic flows of weak electrolytes at the nanoscale are significantly influenced by the molecular structure of water-like polar solvents within the electric double layer (EDL). Moreover, unlike in microfluidics, at these length…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
Macroscopic strain experiments revealed that Si crystals traversed by parallel, channel-like nanopores functionalized with the muscle polymer polypyrrole exhibit large and reversible electrochemo-mechanical actuation in aqueous…
Despite being a fundamental tool in soft matter research, quartz crystal microbalance (QCM) analyses of discrete macromolecules in liquid so far lack a firm theoretical basis. Currently, acoustic signals are qualitatively interpreted using…
Solid-state nanopores, nm-sized holes in thin, freestanding membranes, are powerful single-molecule sensors capable of interrogating a wide range of target analytes, from small molecules to large polymers. Interestingly, due to their high…
Reverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the driving force for solvent to pass the…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Electric-field-driven electrolyte transport through nanoporous membranes is important for applications including osmotic power generation, sensing and iontronics. We derive an analytical equation in the Debye--H\"uckel regime and a…
Cryo-electron microscopy (cryo-EM), the subject of the 2017 Nobel Prize in Chemistry, is a technology for determining the 3-D structure of macromolecules from many noisy 2-D projections of instances of these macromolecules, whose…
Phosphate glasses for bioresorbable implants display dissolution rates that vary significantly with composition, however currently their mechanisms of dissolution are not well understood. Based on this systematic study we present new…
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the…
Plasmonic core-satellite nanostructures have recently attracted interest in photocatalytic applications. The core plasmonic nanoparticle acts like an antenna, funnelling incident light into the near-field region, where it excites the…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…