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Interactions between organic species and natural minerals are fundamental to the processes around us. With the aid of molecular dynamics simulations, we identify key adsorption mechanisms of apigenin on smectite clay minerals. The mechanism…
We develop a theory of charge storage in ultra-narrow slit-like pores of nano\-structured electrodes. Our analysis is based on the Blume-Capel model in external field, which we solve analytically on a Bethe lattice. The obtained solutions…
Organic mixed conductors (OMCs) represent a promising class of materials for applications in bioelectronics, physical computing, and thermoelectrics. Rather unparalleled, OMCs feature dynamics spanning multiple length and time scales,…
Controlling phase transitions in transition metal oxides remains a central feature of both technological and fundamental scientific relevance. A well-known example is the metal-insulator transition which has been shown to be highly…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
A small number of laser-cooled ions trapped in a linear radiofrequency multipole trap forms a hollow tube structure. We have studied, by means of molecular dynamics simulations, the structural transition from a double ring to a single ring…
It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap. The method relies on…
Formation, stability patterns, and decay channels of silver dianionic and gold trianionic clusters are investigated with Penning-trap experiments and a shell-correction method including shape deformations. The theoretical predictions…
High mobility and dilute two-dimensional electron systems exhibit metallic behavior down to the lowest experimental temperatures. In studies of ionic liquid gated insulating silicon, we have observed transitions to a metallic state in low…
Towards the scalable realization of a quantum computer, a quantum charge-coupled device (QCCD) based on ion shuttling has been considered a promising approach. However, the processes of detaching an ion from an array, reintegrating it, and…
Magnetic moments dilutely dispersed in a metallic host tend to be coupled through the conduction electrons of the metal. This indirect exchange coupling, known to occur for a variety of magnetic materials embedded in several different…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach is introduced to tune the energy of their charge-transfer…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo…
Ionic liquid (IL) gating has emerged as a powerful tool to control the structural, electronic, optical, and magnetic properties of materials by driving ion motion at solid interfaces. In magneto-ionic systems, electric fields are used to…
We propose a new scheme for supplying voltages to the electrodes of microfabricated ion traps, enabling access to a regime in which changes to the trapping potential are made on timescales much shorter than the period of the secular…
It is well established that the collective motion of ion crystals can be used as a quantum bus for multi-qubit entanglement. However, as the number of ions increases, it becomes difficult to directly entangle ions far apart and resolve all…
Electronically phase separated manganite wires are found to exhibit controllable metal-insulator transitions under local electric fields. The switching characteristics are shown to be fully reversible, polarity independent, and highly…