Related papers: Multi-replica biased sampling for photoswitchable …
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
Electron-hole (e-h) capture in luminescent conjugated polymers (LCPs) is modeled by the dissipative dynamics of a multilevel electronic system coupled to a phonon bath. Electroinjected e-h pairs are simulated by a mixed quantum state, which…
We examine the sensitiveness of the free-energy landscape of a directed polymer in random media with respect to various kinds of infinitesimally weak perturbation including the intriguing case of temperature-chaos. To this end, we combine…
Donor-acceptor (D-A) type copolymers show great potential for the application in the active layer of organic solar cells. Nevertheless the nature of the excited states, the coupling mechanism and the relaxation pathways following…
We derive the complete mixing-demixing phase-diagram relevant to a bosonic binary mixture confined in a ring trimer and modeled within the Bose-Hubbard picture. The mixing properties of the two quantum fluids, which are shown to be strongly…
Motivated by results from an earlier Brownian Dynamics (BD) simulation for the collapse of a single, stiff polymer in a poor solvent [B. Schnurr, F. C. MacKintosh, and D. R. M. Williams, Europhys. Lett. 51 (3), 279 (2000)] we calculate the…
We focus on the transmission and reflection coefficients of light in systems involving of topological insulators (TI). Due to the electro-magnetic coupling in TIs, new mixing coefficients emerge leading to new components of the…
Ionic electro-active polymers (EAP) are able to deform under the action of an electric field, which confers them many applications as sensor, actuator or energy recovery.An ionic metal-polymer composite (IPMC) consists in an ionic polymer…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
The luminescence of fifteen representative Eu$^{2+}$-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. Transition energies and Stokes shift are deduced from…
A system consisting of a doubly clamped beam with an attached body (slider) free to move along the beam has been studied recently by multiple research groups. Under harmonic base excitation, the system has the capacity to passively adapt…
The non-equilibrium structural and dynamical properties of a flexible polymer tethered to a reflecting wall and subject to oscillatory linear flow are studied by numerical simulations. Polymer is confined in two dimensions and is modeled as…
There is longstanding fundamental interest in 6-fold coordinated $d^6$ ($t_{2g}^6$) transition metal complexes such as [Ru(bpy)$_3$]$^{2+}$ and Ir(ppy)$_3$, particularly their phosphorescence. This interest has increased with the growing…
Twisted heterostructures of two-dimensional crystals can create a moir\'{e} landscape, which can change the properties of it's parent crystals. However, the reproducibility of manual stacking is far from perfect. Here, the alternated…
We report on the theoretical electronic spectra of twisted phosphorene bilayers exhibiting moir\'e patterns, as computed by means of a continuous approximation to the moir\'e superlattice Hamiltonian. Our model is constructed by…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
We propose and study a model for the equilibrium statistical mechanics of a pressurised semiflexible polymer ring. The Hamiltonian has a term which couples to the algebraic area of the ring and a term which accounts for bending…
Compact gamma cameras with a square-shaped monolithic scintillator crystal and an array of silicon photomultipliers (SiPMs) are actively being developed for applications in areas such as small animal imaging, cancer diagnostics and…
Protein folding is analyzed using a replica variational formalism to investigate some free energy landscape characteristics relevant for dynamics. A random contact interaction model that satisfies the minimum frustration principle is used…