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Supramolecular chemistry protocols applied on surfaces offer compelling avenues for atomic scale control over organic-inorganic interface structures. In this approach, adsorbate-surface interactions and two-dimensional confinement can lead…
Molecular transistors have the potential for switching with lower gate voltages than conventional field-effect transistors. We have calculated the performance of a single-molecule device in which there is interference between electron…
We study the transmission through single and double ferromagnetic barriers on the surface of a topological insulator. By adjusting the gate voltage and magnetization oreintation, the ferromagnetic barrier can be tuned into various…
Using both atomistic and particle-based simulations, we investigate the current-driven dynamics of skyrmions on two-dimensional periodic substrates when there are multiple skyrmions per substrate minimum. At zero drive, the system forms…
We observe the low-lying excitations of a molecular dimer formed by two electrons in a GaAs semiconductor quantum dot in which the number of confined electrons is tuned by optical illumination. By employing inelastic light scattering we…
Twin-wire laser directed energy deposition (TW-LDED) provides a promising route for alloying and fabrication of compositionally graded structures. However, inherent multiparameter coupling in twin-wire systems critically exacerbates both…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Stacking monolayer semiconductors into heterostructures allows for control of their optical and electronic properties, offering advantages for nanoscale electronics, optoelectronics, and photonics. Specifically, adding a thin spacer between…
Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light…
Recent decades have witnessed the breakthroughs in utilizing electron beams as the smallest tools to tailor materials. Whereas, the manipulation of atoms in a controllable manner by the electron beams is a long-time challenge due to the…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD). Starting from an expression involving a ratio of…
Scanning tunneling microscopy (STM) can be used to detect inelastic spin transitions in magnetic nano-structures comprising only a handful of atoms. Here we demonstrate that STM can uniquely identify the electrostatic spin crossover effect,…
Understanding the phase transition mechanisms in two-dimensional (2D) materials is a key to precisely tailor their properties at the nanoscale. Molybdenum ditelluride (MoTe2) exhibits multiple phases at room temperature, making it a…
Topological photonic insulators show promise for applications in compact integrated photonic circuits due to their ability to transport light robustly through sharp bendings. The number of topological edge states relies on the difference…
Quantum simulation with controllable many-body platforms offers a powerful route to exploring complex phases and dynamics that are difficult to access in natural materials. Among these, topological spin textures such as skyrmions are…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
Characterization of transient intermediate or transition states is crucial for the description of biomolecular folding pathways, which is however difficult in both experiments and computer simulations. Such transient states are typically of…
Scanning Tunneling Microscopy (STM) enables fabrication of atomically precise structures with unique properties and growing technological potential. However, reproducible manipulation of covalently bonded atoms requires control over the…