Related papers: Molecular structure elucidation with charge-state …
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
Nanoparticles in solution acquire charge through dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires the use of charge-regulating boundary conditions rather than the…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the…
Due to recent advances in scanning-probe technology, the electronic structure of individual molecules can now also be investigated if they are immobilized by adsorption on non-conductive substrates. As a consequence, different molecular…
The oxidation and spin state of a metal-organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe-porphyrin molecule in the force…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
The interplay between the oxidation state and the optical properties of molecules plays a key role for applications in displays, sensors or molecular-based memories. The fundamental mechanisms occurring at the level of a single-molecule…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
We combine ultrafast electron diffraction and time-resolved terahertz spectroscopy measurements to unravel the connection between structure and electronic transport properties during the photoinduced insulator-metal transitions in vanadium…
The relationship between the shape of a molecule and its chemical reactivity is a central tenet in chemistry. However, the influence of the molecular geometry on reactivity can be subtle and result from several opposing effects. Using a…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground…