Related papers: Energy Pooling Upconversion in Organic Molecular S…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
We study an energy relaxation process after many degrees of freedom are excited in a Hamiltonian system with a large number of degrees of freedom. Bottlenecks of relaxation, where relaxations of the excited elements are drastically slowed…
The resource theory of quantum thermodynamics has emerged as a powerful tool for exploring the out-of-equilibrium dynamics of microscopic and highly correlated systems. Recently, it has been employed in photoisomerization, a mechanism…
Excitation energy transfer (EET) is one of the most important processes in both natural and artificial chemical systems including, for example, photosynthetic complexes and organic solar cells. The EET rate, however, is strongly suppressed…
A simple tight-coupling model of a molecular chemical engine is proposed. The efficiency of the chemical engine and its average velocity can be explicitly calculated. The diffusion constant is evaluated approximately using the fluctuation…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
The features of turbulence modulation produced by a heavy loaded suspension of small solid particles or liquid droplets are discussed by using a physically-based regularisation of particle-fluid interactions. The approach allows a robust…
Coupling molecular transition dipole moments to surface-plasmon polaritons (SPPs) results in the formation of new optical quasiparticles, i.e., plexcitons. Mixing the specific properties of matter excitations and light modes has proven to…
The phenomenon of coherent energetic pulse propagation in exciton-phonon molecular chains such as $\alpha$-helix protein is studied using an ODE system model of Davydov-Scott type, both with numerical studies using a new unconditionally…
Suspensions with fiber-like particles in the low Reynolds number regime are modeled by two different approaches that both use a Lagrangian representation of individual particles. The first method is the well-established formulation based on…
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
We explore the electroluminescence efficiency for a quantum mechanical model of a large number of molecular emitters embedded in an optical microcavity. We characterize the circumstances under which a microcavity enhances harvesting of…
The molecular photo cell, i.e., a single molecule donor-acceptor complex, beside being technologically important, is a paradigmatic example of a many-body system operating in strong non-equilibrium. The quantum transport and the…
Photosynthesis relies on efficient energy relaxation within the excited-state manifold of pigment-protein complexes. Since the protein scaffold is rather flexible, the resulting energetic and structural disorder gives rise to a complex…
Organic light-emitting diodes (OLEDs) must be engineered to circumvent the efficiency limit imposed by the 3:1 ratio of triplet to singlet exciton formation following electron-hole capture. Here we show the spin nature of luminescent…
Here we discuss the physics of electro-optic modulators deploying 2D materials. We include a scaling laws analysis showing how energy-efficiency and speed change for three underlying cavity systems as a function of critical device length…
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This…
The process of protein folding from an unfolded state to a biologically active, folded conformation is governed by many parameters e.g the sequence of amino acids, intermolecular interactions, the solvent, temperature and chaperon…
The high quantum efficiency of photosynthetic complexes has inspired researchers to explore new routes to utilize this process for photovoltaic devices. Quantum coherence has been demonstrated to play a crucial role within this process.…