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In this paper, the quantum phase transition between superfluid state and Mott-insulator state is studied based on an extended Bose-Hubbard model with two- and three-body on-site interactions. By employing the mean-field approximation we…
The use of tris(bidentate) Ir(III) complexes as light active components in phosphorescent organic light-emitting diodes (PhOLEDs) is currently the state-of-the-art technology to attain long-lasting and highly performing devices. Still,…
Context: The scattering polarization of the infrared (IR) triplet of neutral oxygen (O\,\textsc{i}) near 777\,nm provides a powerful diagnostic of solar atmospheric conditions. However, interpreting such polarization requires a rigorous…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
The internal quantum efficiency (IQE) of an organic photovoltaic device (OPV) is proportional to the number of free charge carriers generated and their conductivity, per absorbed photon. However, both the IQE and the quantities that…
Yield-stress materials, which require a sufficiently large forcing to flow, are currently ill-understood theoretically. To gain insight into their yielding transition, here we study numerically the rheology of a suspension of deformable…
We theoretically model the electronic dynamics of a coupled quantum dot pair in a static electric field. We then investigate the possibility of polarization-entangled photon emission from the radiative cascade of the molecular biexciton…
We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often…
We propose the method for identifying many particle electronic states in the system of coupled quantum dots (impurities) with Coulomb correlations. We demonstrate that different electronic states can be distinguished by the complex analysis…
The investigation of collective behaviour in dense assemblies of self-propelled active particles has been motivated by a wide range of biological phenomena. Of particular interest are dynamical transitions of cellular and sub-cellular…
In this study, we present a comprehensive exploration of formation of different phases in lipid molecules using a coarse-grained implicit solvent model, where each lipid molecule is represented as a rigid, three-bead rod-like structure. Our…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Large scale molecular dynamics simulations are used to study drying suspensions of a binary mixture of large and small particles in explicit and implicit solvents. The solvent is first modeled explicitly and then mapped to a uniform viscous…
We theoretically investigate homogeneous crystal nucleation in a solution containing a solute and a volatile solvent. The solvent evaporates from the solution, thereby continuously increasing the concentration of the solute. We view it as…
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
Engineering the position of the lowest triplet state (T1) relative to the first excited singlet state (S1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried…
Triboelectric charging strongly affects the operation cycle and handling of materials and can be used to harvest mechanical energy through triboelectric nanogenerator set-up. Despite ubiquity of triboelectric effects, a lot of mechanisms…
Artificially reproducing the biological light reactions responsible for the remarkably efficient photon-to-charge conversion in photosynthetic complexes represents a new direction for the future development of photovoltaic devices. Here, we…