Related papers: Polymer as a function of monomer: Analytical quant…
A model for the adsorption of a binary mixture on a one-dimensional infinite lattice with nearest neighbour cooperative effects is considered. The particles of the two species are both monomers but differ in the repulsive interaction…
Atomic Force Microscopy (AFM) has become established as a powerful and a versatile tool for investigating local mechanical properties. In addition, it has been made possible to take advantage of the AFM tip-sample interaction, to perturb,…
We use the thread model for linear chains of interacting monomers, and the ``polymer reference interaction site model'' (PRISM) formalism to determine the monomer-monomer pair correlation function $h_{mm}(r)$ for dilute and semi-dilute…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
The transport of a dimer, consisting of two Brownian particles bounded by a harmonic potential, moving on a periodic substrate is investigated both numerically and analytically. The mobility and diffusion of the dimer center of mass present…
In this paper I show that any $m$th-degree polynomial function of the elements of the density matrix $\rho$ can be determined by finding the expectation value of an observable on $m$ copies of $\rho$, without performing state tomography.…
Variational wave function is proposed to describe electronic properties of an array of one-dimensional conductors coupled by transverse hopping and interaction. For weak or intermediate in-chain interaction the wave function has the…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
Magnetic composite materials i.e. elastomers, polymer gels, or polymer solutions with embedded magnetic nanoparticles are useful for many technical and bio-medical applications. However, the microscopic details of the coupling mechanisms…
Electronic transport characteristics through a single phenalenyl molecule sandwiched between two metallic electrodes are investigated by the use of Green's function technique. A parametric approach, based on the tight-binding model, is used…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
We studied the structural, dynamical properties and melting of a quasi-one-dimensional system of charged particles, interacting through a screened Coulomb potential. The ground state energy was calculated and, depending on the density and…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…