Related papers: Operating a Multi-Level Molecular Dimer Switch thr…
he multiqubit entangled states are coherently controlled in the quantum spin systems composed of $N+1$ interacting antiferromagnetic molecular rings. The tunable intermolecular couplings arise from the local exchange interactions between…
Azophenine has previously been identified as a controllable molecular switch when deposited on a Cu(110) surface, where it can be in two symmetry-equivalent states. Each of the two states can be set as well as read by means of a scanning…
The transition states and dividing surfaces used to find rate constants for bimolecular reactions are shown to undergo qualitative changes, known as Morse bifurcations, and to exist for a large range of energies, not just immediately above…
Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Self-organisation into spatially modulated structures has different nature from phase transition into uniform states. Skyrmions and half-skyrmions (merons) are representatives of such structures and are utilised in designing…
Plasmonic excitations behave fundamentally different in layered materials in comparison to bulk systems. They form gapless modes, which in turn couple at low energies to the electrons. Thereby they can strongly influence superconducting…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
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…
The ability to efficiently simulate a variety of interacting quantum systems on a single device is an overarching goal for digital and analog quantum simulators. In circuit quantum electrodynamical systems, strongly nonlinear…
A suitable scheme to continuously create inversion on an optical clock transition with negligible perturbation is a key missing ingredient required to build an active optical atomic clock. Re- pumping of the atoms on the narrow transition…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
In this paper the evolution of a binary mixture in a thin-film geometry with a wall at the top and bottom is considered. By bringing the mixture into its miscibility gap so that no spinodal decomposition occurs in the bulk, a slight…
The resistance state of filamentary memristors can be tuned by relocating only a few atoms at interatomic distances in the active region of a conducting filament. Thereby the technology holds promise not only in its ultimate downscaling…
Magnetic skyrmions are localized, topologically protected spin-structures that have been proposed for storing or processing information due to their intriguing dynamical and transport properties. Important in terms of applications is the…
Transition metal dichalcogenides (TMDs) host multiple competing structural and electronic phases, making them an ideal platform for constructing polytype heterostructures with emergent quantum properties. However, controlling phase…
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…
We report ab initio excited-state dynamics simulations on isolated thymine to investigate the mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the \textsc{Sharc} surface hopping method. We show that even…
Scanning tunneling microscopy-induced luminescence (STML) provides access to optical properties of individual molecules through a cascade of relaxation processes between many-body states. Insufficient charge attachment energies quench the…
Optical spectroscopy has been the primary tool to study the electronic structure of molecules. However the strict spin selection rule has severely limited its ability to access states of different spin multiplicities. Here we propose a new…