Related papers: Single-molecule spectroscopy near structured diele…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
Diffraction of light at lateral inhomogenities is a central process in the near-field studies of nanoscale phenomena, especially the propagation of surface waves. Theoretical description of this process is extremely challenging due to…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
Single molecule imaging is one of the main target areas of X-ray free electron lasers. It relies on the possibility of orienting the large number of low counting statistics 2D diffraction patterns taken at random orientations of identical…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Quantum electrodynamics near a boundary is investigated by considering the inertial mass shift of an electron near a dielectric or conducting surface. We show that in all tractable cases the shift can be written in terms of integrals over…
Optical two-dimensional (2D) coherent spectroscopy excels in studying coupling and dynamics in complex systems. The dynamical information can be learned from lineshape analysis to extract the corresponding linewidth. However, it is usually…
We report on precision spectroscopy of sub-wavelength confined molecular gases. This was obtained by rovibrational selective reflection of $\mathrm{NH_3}$ and $\mathrm{SF_6}$ gases using a quantum cascade laser at $\lambda\approx 10.6 \mu…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
Electromagnetic interaction between a sub-wavelength particle (the `probe') and a material surface (the `sample') is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton…
We consider high-frequency local vibrations anharmonically coupled with low-frequency modes in a planar lattice of adsorbed molecules. The effect of lateral intermolecular interactions on the spectral line shape for local vibrations is…
Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…
The optical response of metal nanoparticles is governed by plasmonic resonances, which are dictated by the particle morphology. A thorough understanding of the link between morphology and optical response requires quantitatively measuring…
Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically…
Metasurfaces have emerged as a promising technology for the manipulation of electromagnetic waves within a thin layer. In planar ultrathin metasurfaces, there exist rigorous narrowband design methods, based on the equivalent surface…
We develop a perturbative approach for calculating, within the quasistatic approximation, the shift of surface resonances in response to a deformation of a dielectric volume. Our strategy is based on the conversion of the homogeneous system…