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The mechanics and statistical mechanics of a suspension of active particles are determined by the traction (force per unit area) on their surfaces. Here we present an exact solution of the direct boundary integral equation for the traction…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
A simple model accounting for the ejection of heavy particles from the vortical structures of a turbulent flow is introduced. This model involves a space and time discretization of the dynamics and depends on only two parameters: the…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
The orbital magnetic moment of a Co adatom on a Pt(111) surface is calculated in good agreement with experimental data making use of the LSDA+U method. It is shown that both electron correlation induced orbital polarization and structural…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
Active matter systems under confinement display persistent surface motion and a strong boundary affinity. However, despite extensive studies of their positional dynamics, much less attention has been given to the corresponding orientational…
Natural phenomena frequently involve a very large number of interacting molecules moving in confined regions of space. Cellular transport by motor proteins is an example of such collective behavior. We derive a deterministic compartmental…
The interaction between passive and active/driven particles has introduced a new way to control colloidal suspension properties from particle aggregation to crystallization. Here, we focus on the hydrodynamic interaction between a single…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
We propose an orbital-selective model for the transport and magnetic properties of the individual Co impurity deposited on the Pt(111). Using the combination of the Anderson-type Hamiltonian and the Kubo's linear response theory we show…
A cellular automaton model is used to describe the dynamics of the catalytic oxidation of $CO$ on a $Pt(100)$ surface. The cellular automaton rules account for the structural phase transformations of the $Pt$ substrate, the reaction…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally and theoretically. Repeated switching of a PTCDA molecule…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…
We analyze spin dynamics in the tunneling decay of a metastable localized state in the presence of spin-orbit coupling. We find that the spin polarization at short time scales is affected by the initial state while at long time scales both…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
Relying on the quantization rule of Raab and Friedrich [Phys. Rev. A (2009) in press], we derive simple and accurate formulae for the number of rotational states supported by a weakly bound vibrational level of a diatomic molecular ion. We…