Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

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This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

We report measurements of the in-plane thermoelectric power (TEP) for an overdoped (OD) crystal of the single layer cuprate superconductor Tl2Ba2CuO6+x (Tl2201) at several hole concentrations (p), from 300 or 400 K to below the superconducting transition t ...

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...

In the rapidly expanding field of topological materials there is growing interest in systems whose topological electronic band features can be induced or controlled by magnetism. Magnetic Weyl semimetals, which contain linear band crossings near the Fermi ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Understanding metal surface reconstruction is of the utmost importance in electrocatalysis, as this phenomenon directly affects the nature of available active sites. However, its dynamic nature renders surface reconstruction notoriously difficult to study. ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

Lanthanides are versatile modulators of optoelectronic properties owing to their narrow optical emission spectra across the visible and near-infrared range. Their use in metal halide perovskites (MHPs) has recently gained prominence, although their fate in ...

Over the past decade, quantum photonics platforms aiming at harnessing the fundamental properties of single particles, such as quantum superposition and quantum entanglement, have flourished. In this context, single-photon emitters capable of operating at ...

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

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Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Thermoelectric power of overdoped Tl2201 crystals: charge density waves and T1 and T2 resistivities

Type-I antiferromagnetic Weyl semimetal InMnTi2

Weyl metallic state induced by helical magnetic order

Automated all-functionals infrared and Raman spectra

Orbital-Resolved DFT plus U for Molecules and Solids

Exciton migration in two-dimensional materials

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3

Investigation of room-temperature single-photon emitters in GaN-based materials and GaN/AlN quantum dots

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Machine-learning the electronic density of states: electronic properties without quantum mechanics