Single-molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Hückel theory (EHT)-based mean-field non-equilibrium Green’s function (NEGF) transport model with electron–phonon scattering treated within the self-consistent Born approximation (SCBA). Furthermore, a procedure base...

Using both theoretical modeling and computer simulations we study a model system for DNA interactions in the vicinity of charged membranes. We focus on the polarization of the mobile charges in the membranes due to the nearby charged rods (DNA) and the resulting screening of their fields and inter-rod interactions. We find, both within a Debye-Hückel model and in Brownian dynamics simulations, ...

The structural properties of model microgel particles are investigated by molecular dynamics simulations applying a coarse-grained model. A microgel is comprised of a regular network of polymers internally connected by tetra-functional cross-links and with dangling ends at its surface. The self-avoiding polymers are modeled as bead-spring linear chains. Electrostatic interactions are taken into...

Asymmetric I /V curves with respect to the polarity of the voltage bias were observed in the Hg /Au junctions containing bilayers of alkanethiols of different chain length. A larger current resulted when a negative bias was applied to the metal carrying a longer chain alkanethiol monolayer. This behavior is simulated using a single molecule junction model, within the frameworks of the extended ...

The model under consideration is a semi-infinite two-dimensional two-component plasma (Coulomb gas), stable against bulk collapse for the dimensionless coupling constant β < 2, in contact with a dielectric wall of dielectric constant = 0. The model is mapped onto an integrable sine-Gordon theory with a “free” Neumann boundary condition. Using recent results on a reflection relationship between ...

Classical Coulomb systems at equilibrium, bounded by a plane dielectric wall, are studied. A general two-point charge correlation function is considered. Valid for any fixed position of one of the points, a new relation is found between the algebraic tail of the correlation function along the wall and the dipole moment of that function. The relation is tested first in the weak-coupling (Debye-H...

Using a technique based on embedding in a local-orbital formalism, the electronic structure and electron transmission properties of long biological molecules may be calculated. The electronic structure is found by adding one structural unit at a time to the molecule, and calculating an embedding potential for adding the next structural unit. At present an extended Hückel scheme is used to evalu...