The fast assessment of the global minimum adsorption energy (GMAE) between catalyst surfaces and adsorbates is crucial for large-scale catalyst screening. However, multiple adsorption sites and numerous possible adsorption configurations for each surface/a ...
We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...
Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...
Recently, single-particle cryo-electron microscopy emerged as a technique capable of determining protein structures at near-atomic resolution and resolving protein dynamics with a temporal resolution ranging from second to milliseconds. This thesis describ ...
Atomically precise graphene nanoribbons (GNRs) have a wide range of electronic properties that depend sensitively on their chemical structure. Several types of GNRs have been synthesized on metal surfaces through selective surface-catalyzed reactions. The ...
Advancing quantum technologies depends on the precise control of individual quantum systems, the so-called qubits, and the exploitation of their quantum properties. Nowadays, expanding the number of qubits to be entangled is at the core of the developments ...
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 ...
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 ...
Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...
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 ...
The main strengthening mechanism for Inconel 718 (IN718), a Ni-based superalloy, is precipitation hardening by gamma ' and gamma '' particles. It is thus essential, for good alloy performance, that precipitates with the desired chemical composition have ad ...
It is of great interest to the energy community to understand how the mechano-physico-chemical phenomena that eventually lead to device degradation are related to the startup, operation, and shutdown phases. For electrocatalytic systems operating in liquid ...
Research and development of flexible electrodes with high performance are crucial to largely determine the performance of flexible lithium-ion batteries (FLIBs) to a large extent. In this work, a flexible anode (TiO2 NRsMoS2 NSFs/CC) is rationally designed ...
In the last decades, the activation of small molecules has attracted increasing attention for their use as cheap and abundant feedstock. Low-oxidation state uranium complexes have displayed high reactivity towards small molecules thanks to their unique pro ...
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 - ...
Observing the fast dynamics of nanoscale systems is crucial in order to understand and ultimately control their behavior. Characterizing these dynamic processes requires techniques with atomic spatial resolution and a temporal resolution that matches the t ...
In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...
This work aims to study the structural, optical, and photocatalytic properties of ZrO2 nanotubes (NTs) that have been synthesized using the electrochemical anodization method. The structural and morphological characteristics of unannealed and annealed (400 ...
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 ...
Ternary-based titanium nitride (TiN) thin films have drawn attention toward rational applications due to their wear resistance, high hardness, and corrosion resistance. The influence of Mo content on the structural, tribo-logical, and mechanical properties ...
