Related papers: Conformationally controlled photochemistry studied…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
Bootstrap percolation on a graph is a deterministic process that iteratively enlarges a set of occupied sites by adjoining points with at least $\theta$ occupied neighbors. The initially occupied set is random, given by a uniform product…
Increasing the collection efficiency from solid-state emitters is an important step towards achieving robust single photon sources, as well as optically connecting different nodes of quantum hardware. A metallic substrate may be the most…
In this paper we present a comprehensive theoretical description of molecular spectral converters in the specific context of Luminescent Solar Concentrators (LSCs). The theoretical model is an extension to a three-level system interacting…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Conformational transitions are ubiquitous in biomolecular systems, have significant functional roles and are subject to evolutionary pressures. Here we provide a first theoretical framework for topological transition, i.e. conformational…
We study the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal…
Density-driven convection enhances the carbon dissolution rate, which is significant for the geological carbon storage. This process will also influence the spatiotemporal pH and carbon concentrations of the underground fluid. To illuminate…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
Topological photonics provides a robust and flexible platform for controlling light, enabling functionalities such as backscattering-immune edge transport and slow-light propagation. In this work, we design and characterize photonic…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
In this paper we develop a hybrid version of the encounter-based approach to diffusion-mediated absorption at a reactive surface, which takes into account stochastic switching of a diffusing particle's conformational state. For simplicity,…
We present a theoretical treatment of light scattering by an ensemble of N dipoles, taking into account recurrent multiple scattering. We study the intrinsic optical properties of collective dipolar systems without specifying a particular…
Optical trapping can be used to manipulate the three-dimensional (3-D) motion of spherical particles based on the simple prediction of optical forces and the responding motion of samples. However, controlling the 3-D behaviour of…
Owing to the possibility of controlling its specific mechanical behaviors up taken by irradiated by light at particular wavelengths, the photoisomerization hydrogels have a broad range of potential applications. A theory connecting the…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
We investigate the long time behavior of weakly dissipative semilinear Hamilton-Jacobi-Bellman (HJB) equations and the turnpike property for the corresponding stochastic control problems. To this aim, we develop a probabilistic approach…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
We examine computational techniques and methodologies currently in use to explore electronic excitation energy transfer in the context of light-harvesting complexes in photosynthetic antenna systems, and comment on some new insights into…