Related papers: Modeling Single Molecule Junction Mechanics as a P…
Single molecule junctions exhibit dynamic structural configurations that strongly influence their electronic and thermoelectric properties. Here, we combine conductance (G) and Seebeck coefficient (S) measurements using the novel AC based…
Single-molecule mechanical manipulation has enabled the quantitative understanding of the kinetics of bond ruptures as well as protein unfolding mechanism. Single-molecule experiments with theoretical models have allowed one to gain insight…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
The description of forces across confined complex fluids still holds many challenges due to the possible overlap of different contributions. Here, an attempt is made to untangle the interaction between charged surfaces across nanoparticle…
Breakjunction experiments allow investigating electronic and spintronic properties at the atomic and molecular scale. These experiments generate by their very nature broad and asymmetric distributions of the observables of interest, and…
This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled…
We study a model describing the force-extension curves of modular proteins, nucleic acids, and other biomolecules made out of several single units or modules. At a mesoscopic level of description, the configuration of the system is given by…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
In this paper we compare two polymer stretching experiments. The outcome of both experiments is a force-extension relation. We use a one-dimensional model to show that in general the two quantities are not equal. In certain limits, however,…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
In this review we focus on the idea of establishing connections between the mechanical properties of DNAligand complexes and the physical chemistry of DNA-ligand interactions. This type of connection is interesting because it opens the…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…
Guided by recent advances in the understanding of nucleation and propagation of fracture in elastic brittle materials, this paper proposes a suite of three simple experiments that permit the measurement of the three macroscopic material…
Because the constant extension ensemble of single chain molecule is not always equivalent with constant force ensemble, a model of double-stranded conformations, as in RNA molecules and $\beta$-sheets in proteins, with fixed extension…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions, both before the formation, and after the rupture of the junctions. Two dimensional…