Structure and stability of the Si(331)-(12x1) surface reconstruction investigated with first-principles density functional theory

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The photophysical properties of low‐dimensional metal‐halide semiconductors and their tunability make them promising candidates for light‐absorbing and emitting applications. Yet, the germanium‐based halide perovskites to date lack desirable light‐emitting ...

Thin film metal-insulator-metal capacitors with undoped HfO2 as the insulator are fabricated by sputtering from ceramic targets and subsequently annealed. The influence of film thickness and annealing temperature is characterized by electrical and structur ...

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 ...

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

Several methods are proposed to manipulate and pattern liquid metal films into elastic conductors but all lack precise control over the film thickness and roughness, thereby limiting its uniformity, stability, and reproducibility. Here, an approach relying ...

The complex organizations of amino acid residues on protein surfaces give rise to a wide space of functions for proteins. Great efforts are devoted in biology to understand such structure-property relationships. Many advanced characterization techniques ha ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

The structure of crystalline nanoparticles (CNPs) is determined using dynamic nuclear polarization (DNP) enhanced NMR spectroscopy experiments. The CNPs are composed of a crystalline core containing an active pharmaceutical ingredient (compound P), coated ...

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...

The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 x 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelect ...

The heme enzyme indoleamine 2,3-dioxygenase 1 (IDO1) plays an essential role in immunity, neuronal function, and aging through catalysis of the rate-limiting step in the kynurenine pathway of tryptophan metabolism. Many IDO1 inhibitors with different chemo ...

Au(I) catalysts promote the intramolecular cycloisomerization of 1,n-enynes, as well as facilitate reactions with alcohols, characteristics that have led to their wide-spread in the synthesis of complex natural products. Literature reports of Cu and Ag spe ...

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

Crystalline defects can modify quantum interactions in solids, causing unintuitive, even favourable, properties such as quantum Hall effect or superconducting vortex pinning. Here we present another example of this notion-an unexpected unidirectional Kondo ...

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

The lack of structural information on hepatitis C virus (HCV) surface proteins has so far hampered the development of effective vaccines. Recently, two crystallographic structures have described the core portion (E2c) of E2 surface glycoprotein, the primar ...

The main objective of this PhD thesis is to link the atomic scale structure to the catalytic properties of self-assembled nanostructures. The growth and characterization of these nanostructures was carried out in an ultra-high vacuum (UHV) chamber initiall ...

Adsorption of Bovine Serum Albumin (BSA) on an anodically passivated CoCrMo biomedical alloy has been studied using the Electrochemical Quartz Crystal Microbalance (EQCM) in phosphate buffer solution at 37 degrees C. CoCrMo layers were deposited on the qua ...

Structure and stability of the Si(331)-(12x1) surface reconstruction investigated with first-principles density functional theory

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Narrow‐Linewidth Emission and Weak Exciton‐Phonon Coupling in 2D Layered Germanium Halide Perovskites

Origin of Ferroelectric Phase in Undoped HfO2 Films Deposited by Sputtering

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

Advanced Computational Methods for NMR Crystallography

A Method to Form Smooth Films of Liquid Metal Supported by Elastomeric Substrate

Advanced characterization methods for self-assembled organization on nanoparticles

Spectral properties of extended systems from Koopmans-compliant functionals

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Atomic Scale Observation of Chemical and Electronic Properties of Metal-Oxide Surfaces

Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 x 1) Substrates

Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Unidirectional Kondo scattering in layered NbS2

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

HCV E2 core structures and mAbs: something is still missing

An Experimental Setup for Heterogeneous Catalysis on Atomically Defined Metal Nanostructures

Adsorption of BSA on Passivated CoCrMo PVD Alloy: An EQCM and XPS Investigation