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A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However to fully utilize the microdroplets for accelerating…
The performance of gold nanoparticles (NPs) in applications depends critically on the structure of the NP-solvent interface, at which the electrostatic surface polarization is one of the key characteristics that affects hydration, ionic…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
Regular arrays of metal nanoparticles on metal films have tuneable optical resonances that can be applied for surface enhanced Raman scattering or biosensing. With the aim of developing more surface selective geometries we investigate…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
The integration of two-dimensional (2D) materials with functional non-2D materials such as metal oxides is of key importance for many applications, but underlying mechanisms for such non-2D/2D interfacing remain largely elusive at the…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
The electron motion in atoms and molecules is at the heart of all phenomena in nature that occur outside the nucleus. Recently, ultrafast electron and X-ray imaging tools have been developed to image the ultrafast dynamics of matter in real…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
We investigated the vapour sensing properties of different graphene-gold hybrid nanostructures. We observed the shifts in the optical spectra near the local surface plasmon resonance of the gold nanoparticles by changing the concentration…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
We discuss how large three-body loss of atoms in an optical lattice can give rise to effective hard-core three-body interactions. For bosons, in addition to the usual atomic superfluid, a dimer superfluid can then be observed for attractive…
We have developed a technology to reproducibly make gaps with distance control on the single atom scale. The gold contacts are flat on the nanometre scale and are fabricated on an oxidized aluminium film that serves as a gate. We show that…
In this paper, we demonstrate that atom probe tomography (APT) can be applied to small-molecule organic materials. We show that APT can provide an unprecedented combination of mass resolution of $\lt 1~\mathrm{Da}$, spatial resolution of…
Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We focus here on the emerging use of liquid Cu catalysts, which…
The dynamics of solid-liquid interfaces controlled by solute precipitation and/or dissolution due to the chemical reaction at the interface were computed in two dimensions using a phase field models. Sharp-interface asymptotic analysis…