System-Dependent Density Based Dispersion Correction

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The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

Lanthanide atoms show long magnetic lifetimes because of their strongly localized 4f electrons, but electrical control of their spins has been difficult because of their closed valence shell configurations. We achieved electron spin resonance of individual ...

We study how light scalar fields can change the stellar landscape by triggering a new phase of nuclear matter. Scalars coupled to nucleons can develop a non-trivial expectation value at finite baryon density. This sourcing of a scalar reduces the nucleon m ...

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

We studied the influence of the Planetary Boundary Layer (PBL) on the air masses sampled at the mountaintop Hellenic Atmospheric Aerosol and Climate Change station ((HAC) 2 ) at Mount Helmos (Greece) during the Cloud-AerosoL InteractionS in the Helmos back ...

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 ...

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 ...

This thesis presents the development, construction, and benchmark of an experimental platform that combines cold fermionic 6Li atoms with locally controllable light-matter interactions. To enable local control, a new device, the cavity-microscope, was crea ...

Quantum Field Theories are a central object of interest of modern physics, describing fundamental interactions of matter. However, current methods give limited insight into strongly coupling theories. S-matrix bootstrap program, described in this thesis, a ...

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

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 ...

High-throughput testing of photoelectrochemical cells and materials under well-defined operating conditions can accelerate the discovery of new semiconducting materials, the characterization of the phenomena occurring at the semiconductor-electrolyte inter ...

Context. Gaia DR3 has offered the scientific community a remarkable dataset of approximately one million spectra acquired with the radial velocity spectrometer (RVS) in the calcium II triplet region, which is well suited to identify very metal-poor (VMP) s ...

In the standard model of particle physics, the chiral anomaly can occur in relativistic plasmas and plays a role in the early Universe, protoneutron stars, heavy-ion collisions, and quantum materials. It gives rise to a magnetic instability if the number d ...

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 ...

System-Dependent Density Based Dispersion Correction

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Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Direct Electrical Access to the Spin Manifolds of Individual Lanthanide Atoms

Heavy neutron stars from light scalars

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

The Influence of the Planetary Boundary Layer on the Atmospheric State at an Orographic Site at the Eastern Mediterranean

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

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

A Cavity-Microscope for Quantum Simulations with Locally-Controllable All-to-All Interactions

Bootstrapping amplitudes of scalar particles

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

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Electronic transport in graphene with out-of-plane disorder

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

High-throughput parallel testing of ten photoelectrochemical cells for water splitting: case study on the effects of temperature in hematite photoanodes

Gaia's brightest very metal-poor (VMP) stars Metallicity catalogue of a thousand VMP stars from Gaia's radial velocity spectrometer spectra

Chiral Anomaly and Dynamos from Inhomogeneous Chemical Potential Fluctuations

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