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The formation and dissociation of specific noncovalent interactions between a variety of macromolecules play a crucial role in the function of biological systems. During the last few years, three main lines of research led to a dramatic…
Cooling molecules in the gas phase is important for precision spectroscopy, cold molecule physics, and physical chemistry. Measurements of conformational relaxation cross sections shed important light on potential energy surfaces and energy…
Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study,…
The role of thermal fluctuations on the conformational dynamics of a single closed filament is studied. It is shown that, due to the interaction between charges and bending degrees of freedom, initially circular aggregates may undergo…
The formation of excited dimer states, so called excimers, is an important phenomenon in many organic molecular semiconductors. In contrast to Frenkel exciton-polaron excited states, an excimer is long-lived and energetically low-lying due…
Chiral molecules interact and react differently with other chiral objects, depending on their handedness. Therefore, it is essential to understand and ultimately control the evolution of molecular chirality during chemical reactions.…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
We demonstrate the occurrence of oscillatory reactions in the ultra-cold chemistry of atom-molecular Bose-Einstein condensate. Nonlinear oscillations in the mean-field dynamics occur for a specific range of elliptic modulus, giving rise to…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
We report the first investigation of the photo-response of the conductivity of a new class of organic semiconductors based on functionalized pentacene. These materials form high quality single crystals that exhibit a thermally activated…
In Fermionic Molecular Dynamics the occurrence of multifragmentation depends strongly on the intrinsic structure of the many-body state. Slater determinants with narrow single-particle states and a cluster substructure show…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
The observability of electronic coherence in electron transfer reactions is discussed. We show that under appropriate circumstances large-amplitude oscillations can be found in the electronic occupation probabilities. The initial…
Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…
Tin-phthalocyanine molecules adsorbed on a NaCl ultrathin film on Au(111) exhibit electrofluorescence excited by a current across a scanning tunneling microscope junction. Exploring the dependence of the molecular monomer photon yield on…
We develop analytic approximations to the density evolution of prestellar cores, based on the results of hydrodynamical simulations. We use these approximations as input for a time-dependent gas-grain chemical code to investigate the…
Material balance equations describe the dynamics of the species in open reaction systems and contain information regarding reaction topology, kinetics and operation mode. For reaction systems, the state variables (the numbers of moles, or…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
One-dimensional reaction-diffusion systems are mapped through a similarity transformation onto integrable (and a priori non-stochastic) quantum chains. Time-dependent properties of these chemical models can then be found exactly. The…
The ultrastrong light-matter interaction regime was investigated in metallic and superconducting complementary split ring resonators coupled to the cyclotron transition of two dimensional electron gases. The sub-wavelength light confinement…