Related papers: Quantum probe for molecular synthesis at room temp…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
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…
Room temperature ionic liquids are salts which are molten at or around room temperature without any added solvent or solution. In bulk they exhibit glass like dependence of conductivity with temperature as well as coupling of structural and…
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…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We demonstrate that the conductance switching of benzo-bis(imidazole) molecules upon protonation depends on the lateral functional groups. The protonated H-substituted molecule shows a higher conductance than the neutral one (Gpro>Gneu),…
State-selected Coulomb-crystallized molecular ions were employed for the first time in ion-molecule reaction studies using the prototypical charge-transfer process $\mathrm{N_2^++N_2\rightarrow N_2+N_2^+}$ as an example. By preparing the…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…
Electric-field effect control of two-dimensional electron gases (2-DEG) has enabled the exploration of nanoscale electron quantum transport in semiconductors. Beyond these classical materials, transition metal-oxide-based structures have…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
This paper reports on the one-pot synthesis of main-chain imidazolium-containing polymers, some of which show unusually high thermal stability. The imidazolium polymers were obtained by modified Debus-Radziszewski reactions for the chain…
Atom probe tomography is routinely used for the characterisation of materials microstructures usually assuming that the microstructure is unaltered by the analysis. When analysing ionic conductors, however, gradients in the chemical…
The interfacial thermal conductance (Kapitza conductance) between a TiO2 nanoparticle and water is investigated using transient non-equilibrium molecular dynamics. It is found that Kapitza conductance of TiO2 nanoparticles is one order of…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…