Synthesis of murunskite single crystals: A bridge between cuprates and pnictides

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Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

Germanium (Ge) nanowires hold great promise as building blocks for hole spin-based quantum processors. Realizing this potential requires their direct integration onto silicon (Si) wafers. This work introduces V-groove-confined selective epitaxy to enable t ...

The chemistry of the f-elements, especially uranium, in very low oxidation states has seen significant advances in the last two decades. These low-valent species have often been demonstrated to be crucial in the activation of small molecules such as N2 and ...

Layered halide perovskites (LHPs) are emerging semiconductor materials due to their superior environmental stability compared to that of traditional halide perovskites. While LHPs have tunable optoelectronic properties, quantum and dielectric confinement e ...

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

This presentation starts with a general description of the electronic energy structure of insulators. This is the background of basic semiconductor features including the bands and the forbidden gap, the effective mass, the mobility and doping with donors ...

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 ...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

The thermal behavior of 3-benzoylpropionic acid (BPA) was investigated using single-crystal and synchrotron powder X-diffraction, as well as differential scanning calorimetry analysis. The study revealed the existence of two subtly distinct structures of B ...

Motivated by the resistive switchings in transition-metal oxides (TMOs) induced by a voltage bias, we study the far-from-equilibrium dynamics of an electric-field-driven strongly correlated model featuring a first-order insulator-to-metal transition at equ ...

Despite the ever-growing interest in micro-supercapacitors (MSCs) as a promising power source for microelectronics, their low areal energy density has plagued practical applications. Herein, accordion foldable MSCs (af-MSCs) are presented as a cell archite ...

Aqueous rechargeable zinc ion batteries (ZIBs) are regarded as a promising candidates for next-generation energy storage devices but strongly hindered by the limited utilization of the zinc metal anode (below 5%) due to the active water/anion corrosion. He ...

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

Hydrogen hydrates are among the basic constituents of our solar system's outer planets, some of their moons, as well Neptune-like exo-planets. The details of their high-pressure phases and their thermodynamic conditions of formation and stability are funda ...

In this work, we propose an analytical model for the intrinsic transcapacitances in ultra-thin gate-all-around junctionless nanowire field effect transistors in the presence of confined energy states of electrons. The validity of the developed model is con ...

Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

Photosensitizers yielding superior photocurrents are crucial for copper-electrolyte-based highly efficient dye-sensitized solar cells (DSCs). Herein, two molecularly tailored organic sensitizers are presented, coded ZS4 and ZS5, through judiciously employi ...

Synthesis of murunskite single crystals: A bridge between cuprates and pnictides

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Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Gate-Tunable Hole Transport in In-Plane Ge Nanowires by V-Groove Confined Selective Epitaxy

Synthesis of Mono- and Multimetallic Complexes of f-Elements in Low Oxidation States for Small Molecule Activation

Decoupling Interlayer Spacing and Cation Dipole on Exciton Binding Energy in Layered Halide Perovskites

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Semiconductors, general properties

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid

Electrically driven insulator-to-metal transition in a correlated insulator: Electronic mechanism and thermal description

Folding the Energy Storage: Beyond the Limit of Areal Energy Density of Micro-Supercapacitors

Ion Selective and Water Resistant Cellulose Nanofiber/MXene Membrane Enabled Cycling Zn Anode at High Currents

Chemical Shift-Dependent Interaction Maps in Molecular Solids

Observation of the most H2-dense filled ice under high pressure

Transcapacitances Modeling in ultra-thin gate-all-around junctionless nanowire FETs, including 2D quantum confinement

Automated mixing of maximally localized Wannier functions into target manifolds

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

A Molecularly Tailored Photosensitizer with an Efficiency of 13.2% for Dye-Sensitized Solar Cells