Related papers: Molecular structure elucidation with charge-state …

The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…

Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…

A Martian meteorite, magnetic inks, drug targeting, batteries, contrasts for MRI, data storage or even clinical thermo-therapy seem to have no connection, but all have in common a dark mineral called magnetite. However, in each of these…

Molecules with unpaired spins (radicals) offer promising alternatives to closed-shell molecules as they are less limited regarding the spin statistics in their electroluminescence. Here, we combine scanning tunneling microscopy induced…

Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…

The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…

Electrostatic potentials strongly affect molecular energy levels and charge states, providing the fascinating opportunity of molecular gating. Their influence on molecular vibrations remains less explored. Here, we investigate…

We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…

Monitoring structural changes in ferroelectric thin films during electric field-induced polarization switching is important for a full microscopic understanding of the coupled motion of charges, atoms and domain walls. We combine standard…

We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…

Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale…

Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and confined light modes in optical cavities. Despite…

The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…

We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…

Uncompensated charges do not occur in Nature and any local charge should be a result of charge separation. Dissociable chemical groups at interfaces in contact with ions in solution, whose chemical equilibrium depends both on short-range…

In conventional optical Stark-shift spectroscopy, molecules are exposed to spatially homogeneous static electric fields that shift the energies of their spectral lines. These shifts are attributed to the molecular electronic properties,…

Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

Thin films formed from small molecules rapidly gain importance in different technological fields. To explain their growth, methods developed for zero--dimensional atoms as the film forming particles are applied. However, in organic thin…

Acid-base equilibria directly influence the functionality and behavior of particles in a system. Due to the ionizing effects of acid-base functional groups, particles will undergo charge exchange. The degree of ionization and their…