Related papers: Periodic polymers with increasing repetition unit:…
We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the…
DNA capture with high fidelity is an essential part of nanopore translocation. We report several important aspects of the capture process and subsequent translocation of a model DNA polymer through a solid-state nanopore in presence of an…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
We study the motion of long polymers (eg DNA) in a gel under the influence of an external force acting locally on small segments of the polymer. In particular, we examine the dependence of the drift velocity on the position where the force…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
Experimental charge exchange and energy loss data for the transmission of slow highly charged Xe ions through ultra-thin polymeric carbon membranes are presented. Surprisingly, two distinct exit charge state distributions accompanied by…
Polyampholytes (PAs) are polymers composed of (quenched) random sequences of positive and negatively charged monomeric groups. We show that the radius of gyration, $R_g$, of a PA strongly depends on its overall excess charge $Q$, and is…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
In this paper, we study the role of surface of the globule and the role of interactions with the solvent for designed sequence heteropolymers using random energy model (REM). We investigate the ground state energy and surface monomer…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
Using a diverse set of 100 oligothiophenes, extrapolated oligomer and polymer HOMO, LUMO and HOMO-LUMO gaps are shown to be accurately estimated from the computed values of the trimer HOMO, trimer LUMO and trimer HOMO-LUMO gaps. These…
The adsorption of an ideal heteropolymer loop at a potential point well is investigated within the frameworks of a standard random matrix theory. On the basis of semi-analytical/semi-numerical approach the histogram of transition points for…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
We develop a model for charge trapping on conjugated polymer chains using a continuous representation of the polymer. By constraining the motion to along the chain, we find that kinks along the chain serve as points of attraction and can…
We study the diffusion of gas molecules through a two-dimensional network of polymers with the help of Monte Carlo simulations. The polymers are modeled as non-interacting random walks on the bonds of a two-dimensional square lattice, while…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Many charged polymers, including nucleic acids, are locally stiff. Their bending rigidity -- quantified by the persistence length --, depends crucially on Coulombic features, such as the ionic strength of the solution which offers a…