Ab initio reconstruction of difference densities by charge flipping

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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 ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...

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 ...

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

Recent experiments performed in JET at high level of plasma heating, in preparation of, and during the DT campaign have shown significant discrepancies between electron temperature measurements by Thomson Scattering (TS) and Electron Cyclotron Emission (EC ...

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

In this thesis, we discuss the problems of scattering and optical manipulation related to nanosystems of different complexities. The multipolar decomposition method is used to represent scattering processes in nanosystems as a series of elementary excitati ...

Beta-dicalcium silicate (beta-C2S), one of the main phases in Portland cement clinker, offers some promising overviews regarding CO2 and energy savings potential compared to alite. Understanding the crystalline structure and reactive sites on beta-C2S surf ...

The project aims to validate some recent theoretical developments on the deformation twinning nucleation mechanism in HCP metals through small-scale mechanic experiments. To this end, a systematic investigation of the mechanical response of pure magnesium ...

We present a systematic investigation of {10 (1) over bar2} extension twinning mechanism in single crystal magnesium micropillars deformed over seven orders of magnitude of strain rate, from 10(-4) to 500 s(-1), revealing how the accommodation of newly for ...

We consider a Gross-Pitaevskii equation which appears as a model in the description of dipolar Bose-Einstein condensates, without a confining external trapping potential. We describe the asymptotic dynamics of solutions to the corresponding Cauchy problem ...

3D printing has revolutionized the manufacturing of volumetric components and structures in many areas. Several fully volumetric light-based techniques have been recently developed thanks to the advent of photocurable resins, promising to reach unprecedent ...

Concrete deterioration is a natural process, which has to be carefully monitored over a the service life of a structure. The Alkali-Silica Reaction (ASR) is a slow-process degradation, which devel-ops over decades and is therefore difficult to predict. Sin ...

Metal nanoclusters are a unique class of synthetic material, as their crystal structures can be resolved using X-ray diffraction, and their chemical formula can be precisely determinated from mass spectroscopy. However, a complete structure characterizatio ...

Although W. L. Bragg's law can be easily derived for beginners in the field of crystallography, its interpretation however seems to cause some difficulties which lies essentially in the relation between the concept of lattice planes and the unit cell const ...

Recently, hexagonal boron nitride (hBN) has become an interesting platform for quantum optics due to its peculiar defect-related luminescence properties. Concomitantly, hBN was established as the ideal insulating support for realizing 2D materials devices, ...

The topic of this thesis is the development of new algorithmic reconstruction methods for quantitative phase imaging (QPI). In the past decade, advanced QPI has emerged as a valuable tool to study label-free biological samples and uncover their 3D structur ...

Ab initio reconstruction of difference densities by charge flipping

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Wandering principal optical axes in van der Waals triclinic materials

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

Many-body screening effects in liquid water

Murunskite - a new class of functional material

A recipe for cracking the quantum scaling limit with machine learned electron densities

A model of non-Maxwellian electron distribution function for the analysis of ECE data in JET discharges

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Frequency and time domains interactions in nanophotonics

Structure analysis of beta dicalcium silicate via scanning transmission electron microscope (STEM)

Deformation twinning mechanism in magnesium at the microscale: strain rate, temperature and orientation effects

Evolution of deformation twinning mechanisms in magnesium from low to high strain rates

Mass-Energy threshold dynamics for dipolar Quantum Gases

Controlling Light in Scattering Materials for Volumetric Additive Manufacturing

Concrete cancer : characterization of Alkali Silica Reaction early stage products by electron microscopy

Quantifying the Solution Structure of Metal Nanoclusters Using Small-Angle Neutron Scattering

An elementary treatment on the diffraction of crystalline structures

Light emission properties of mechanical exfoliation induced extended defects in hexagonal boron nitride flakes

Nonlinear Inverse Problems in Quantitative Phase Imaging