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Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
Photo-induced phase-transitions (PIPTs) driven by highly cooperative interactions are of fundamental interest as they offer a way to tune and control material properties on ultrafast timescales. Due to strong correlations and interactions,…
We study the Soret effect of charged polystyrene particles as a function of temperature and electrolyte composition. As a main result we find that the Soret coefficient is determined by charge effects, and that non-ionic contributions are…
Photon interconversion in semiconductors is of fundamental importance for digital imaging and quantum sensing. Nonlinear processes such as triplet-triplet annihilation (TTA) offer photon upconversion (UC) at yields desired for solid-state…
The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects.…
For efficient photovoltaic conversion, it is important to understand how quantum entropy-related quantities evolve during the photovoltaic process. In this study, using a double quantum dot (DQD) photocell model, we explored the dynamic…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
Motivated by an experiment in which the singlet-triplet gap in triphenylene based copolymers was effectively tuned, we used time dependent density functional theory (TDDFT) to reproduce the main results. By means of conventional and…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
We study the magnetic field induced singlet/triplet transition for two electrons in vertically coupled quantum dots by exact diagonalization of the Coulomb interaction. We identify the different mechanisms occurring in the transition,…
Inclusion of heavy metal atoms in a polymer backbone allows transitions between the singlet and triplet manifolds. Interfacial dissociation of triplet excitons constitutes a viable mechanism for enhancing photovoltaic (PV) efficiencies in…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
A three level quantum system interacting with nonequilibrium environment is investigated. The stationary state of the system is found (both for non-coherent and coherent environment) and relaxation and decoherence to the stationary state is…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the initial photoexcitation of a carotenoid chain to a "bright" $n^1B_u^+$ state,…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…