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High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order M{\o}ller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped…
A Compton camera is the most promising approach for gamma-ray detection in the energy region from several hundred keV to MeV, especially for application in high energy astrophysics. In order to obtain good angular resolution, semiconductor…
A pi-conjugated {C}3h-oligomer involving three dithienylethylene branches bridged at the meta positions of a central benzenic core has been synthesized and deposited either on the Si(100) surface or on the HOPG surface. On the silicon…
Amorphous boron carbide (B4C) thin films are by far the most popular form for the neutron converting layers in the 10B-based neutron detectors, which are a rising trend in detector technologies in response to the increasing scarcity and…
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report…
In the fields of nanoscience and nanotechnology, it is important to be able to functionalize surfaces chemically for a wide variety of applications. Scanning tunneling microscopes (STMs) are important instruments in this area used to…
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…
Using low energy electron diffraction (LEED), scanning tunnelling microscopy (STM) and x-ray absorption spectroscopy (XAS) techniques, we have studied the first steps of silicon adsorption onto Cu (001) single crystal substrate. For low…
We present a neutral hydrogen-selected absorption-line survey of gas with HI column densities 15<log N(HI)<19 at z<1 using the Cosmic Origins Spectrograph on the Hubble Space Telescope. Our main aim is to determine the metallicity…
We investigated the adsorption of iodine on silver (111) in ultra-high vacuum. Using low-temperature scanning tunneling microscopy (LT-STM) measurements we catalog the complex surface structures on the local scale. We identified three…
Overdense, metal-rich regions, shielded from stellar radiation might remain neutral throughout reionization and produce metal as well as 21 cm absorption lines. Simultaneous absorption from metals and 21 cm can complement each other as…
The nanometer-scale size-dependent electronic transport properties of crystalline (c-) and amorphous (a-) germanium telluride (GeTe) ultrathin films sandwiched by titanium nitride (TiN) electrodes are investigated using ab initio molecular…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
Recent experimental studies have indicated novel superconducting proximity effects in thin-film heterostructures comprising ferromagnetic manganites and superconducting cuprates. To look for such effects microscopically, we performed…
We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…
In this work we performed density functional theory calculations for a twisted bilayer graphene (BLG). Several conmensurable rotation angles were analyzed and for each one a constant height mode STM image was obtained. These STM images,…
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
We present a study of the C K-edge using high-resolution LETGS Chandra spectra of four novae during their super-soft-source (SSS) phase. We identified absorption lines due to C~ii K$\alpha$, C~iii K$\alpha$ and C~ iii K$\beta$ resonances.…
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning…