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We present the first experimental investigation of the effect of increased isotropic pressure on the superatomic electronic structure of metal nanoclusters in the molecular state. Broad multiband absorbing [Ag44(SPhCOOH)30]4-,…
The dynamics of charge carriers in amorphous semiconductors fundamentally differ from those in crystalline semiconductors due to the lack of long-range order and the high defect density. Despite intensive technology-driven research…
The Scintillating Bubble Chamber collaboration is searching for Weakly Interacting Massive Particles using a novel bubble chamber with intended thresholds as low as 100eV. Existing molecular dynamics simulations of bubble formation in…
Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by the dynamic reorganization of inter- and intra- molecular nuclear configuration modeled by a quantized nuclear degree of freedom [Cina…
We study glassy dynamics using a simulation of three soft Brownian particles confined to a two-dimensional circular region. If the circular region is large, the disks freely rearrange, but rearrangements are rarer for smaller system sizes.…
In most theoretical descriptions of collective strong coupling of organic molecules to a cavity mode, the molecules are modeled as simple two-level systems. This picture fails to describe the rich structure provided by their internal…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Relaxation dynamics, as a key to understand glass formation and glassy properties, remains an elusive and challenging issue in condensed matter physics. In this work, in situ high-pressure synchrotron high-energy x-ray photon correlation…
The structure of finite self-assembling systems depends sensitively on the number of constituent building blocks. Recently, it was demonstrated that hard sphere-like colloidal particles show a magic number effect when confined in spherical…
We present numerical simulations of a model of cellulose consisting of long stiff rods, representing cellulose microfibrils, connected by stretchable crosslinks, representing xyloglucan molecules, hydrogen bonded to the microfibrils. Within…
Structural organization and correlations are studied in very large packings of equally sized acrylic spheres, reconstructed in three-dimensions by means of X-ray computed tomography. A novel technique, devised to analyze correlations among…
The relaxation dynamics of glass forming liquids and their structure are influenced in the vicinity of confining walls. In view of the great potential of this effect for applications in those fields of science and industry, where liquids…
The rotational dynamics of particles subject to external illumination is found to produce light amplification and inelastic scattering at high rotation velocities. Light emission at frequencies shifted with respect to the incident light by…
Quantum dot heterostructures with excellent low-noise properties became possible with high purity materials recently. We present a study on molecular beam epitaxy grown quantum wells and quantum dots with a contaminated aluminum evaporation…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…
The electric properties of a model fast-ion electrolyte ((100-x)SiS2-xNa2S) glass are investigated by means of classical molecular dynamics simulations. These systems appear promising for battery applications and the conductivity is thought…
The route towards manipulation of the optoelectronic properties of matter beyond the current limits of electronics starts from a comprehensive study of the ultrafast dynamics triggered by interaction with light. Among them, a fundamental…
Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulations, in a range of temperatures. We observe that the…
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…