Related papers: Conformationally controlled photochemistry studied…
The one-dimensional configuration coordinate model (1D-CCM) is widely used for the analysis of photoluminescence in molecules and doped solids, and relies on a linear combination of the equilibrium nuclear configurations of ground and…
The growing diffusion of integrated photonic technologies requires fast and non-invasive quality control techniques for mass-production. We present a general diagnostic technique for sub-ps imaging of photonic circuits combining wide-field…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Many new types of sensing or imaging surfaces are based on periodic thin films. It is explained how the response of those surfaces to partially coherent fields can be fully characterized by a set of functions in the wavenumber spectrum…
We present methods which allow orders of magnitude increase in the number of modes in linear optics experiments by moving from spatial encoding to temporal encoding and using dispersion. This enables significant practical advantages for…
Vectorial structured light with spatially varying amplitude, phase, and polarization is reshaping many areas of modern optics, including nonlinear optics, as diverse parametric processes can be used to explore interactions between such…
This manuscript derives adjoint equations for the numerical solution of the spatially inhomogeneous Boltzmann equation using Direct Simulation Monte Carlo (DSMC). The formulation accounts for spatial transport and a range of boundary…
In the framework of SOS models, the dynamics of isolated and pairs of surface steps of monoatomic height is studied, for step--edge diffusion and for evaporation kinetics, using Monte Carlo techniques. In particular, various interesting…
We investigate the optical response of a charge-transfer complex in a condensed phase driven by an external laser field. Our model includes an instantaneous short-range Coulomb interaction and a local optical vibrational mode described by…
Phototaxis, the process by which living organisms navigate toward optimal light conditions, is essential for motile photosynthetic microorganisms. Positive(negative) phototaxis denotes the motion directed towards(away from) the source of…
Hyperspherical close-coupling method is used to calculate the elastic, positronium formation and excitation cross sections for positron collisions with atomic hydrogen at energies below the H(n=4) threshold for the J=2 partial wave. The…
We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface…
Time-dependent conformal maps are used to model a class of growth phenomena limited by coupled non-Laplacian transport processes, such as nonlinear diffusion, advection, and electro-migration. Both continuous and stochastic dynamics are…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
In this paper, we analyze a chain-linked triple-cavity photonic molecule (TCPM) with controllable coupling strengths between the cavities on their spectral properties and field (energy) distributions by solving eigenvalues and eigenvectors…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially…
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…