相关论文: Pi-stacking in charged thiophene oligomers

The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a…

The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with…

Several assemblies of guanine molecules are investigated by means of first-principle calculations. Such structures include stacked and hydrogen-bonded dimers, as well as vertical columns and planar ribbons, respectively, obtained by…

The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular…

Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…

A simple prototypical model of aromatic pi-pi stacking system -- benzene sandwich dimer is investigated by ab initio calculations based on second-order Moller-Plesset perturbation theory (MP2) and Minnesota hybrid functional M06-2X.

Rydberg tweezer arrays provide a platform for realizing spin-1/2 Hamiltonians with long-range tunneling that decays as a power law with distance. We numerically investigate the effects of positional disorder and dimerization on the…

Using small angle neutron scattering, we conducted a detailed structural study of poly(3-alkylthiophenes) dispersed in deuterated dicholorbenzene. The focus was placed on addressing the influence of spatial arrangement of constituent atoms…

Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…

We report on a self-emerging chimera state in a homogeneous chain of nonlocally and nonlinearly coupled oscillators. This chimera, i.e. a state with coexisting regions of complete and partial synchrony, emerges via a supercritical…

We study a system of phase oscillators with nonlocal coupling in a ring that supports self-organized patterns of coherence and incoherence, called chimera states. Introducing a global feedback loop, connecting the phase lag to the order…

We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are…

Microphase separated structure consisting of the periodic alternation of the layers of stretched homopolymer chains surrounded by perpendicularly oriented oligomeric tails is studied for both, strongly bonded (ionic) systems and weakly…

Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…

Metal electrodeposition in batteries is fundamentally unstable and affected by different instabilities depending on operating conditions and chemical composition. Particularly at high charging rates, a hydrodynamic instability called…

In the present work we focus on the case of (few-site) configurations respecting the PT-symmetry. We examine the case of such "oligomers" with not only 2-sites, as in earlier works, but also the cases of 3- and 4-sites. While in the former…

We study the existence and topological stability of Fermi points in a graphene layer and stacks with many layers. We show that the discrete symmetries (spacetime inversion) stabilize the Fermi points in monolayer, bilayer and multilayer…

As the dimensionality is reduced, the world becomes more and more interesting; novel and fascinating phenomena show up which call for understanding. Physics in one dimension is a fascinating topic for theory and experiment: for the former…

We study the assembling of P3HT chains in vacuo by means of a combination of first principles density functional theory and model potential molecular dynamics. We find that, in the absence of any external constraints, the pi-pi interchain…

In the presented work we study, by means of numerical simulations, the behaviour of a suspension of active ring polymers in the bulk and under lateral confinement. When changing the separation between the confining planes and the polymers'…