Related papers: Spectroscopic, Structural, and Theoretical Studies…

Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends…

B$_5$Se this work we investigate the Li adsorption properties of a hybrid 2D material, namely monolayer B5Se with first principles calculations. 2 dimensional B$_5$Se was found to have a distorted hexagonal structure with five B atoms and…

X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results…

Probing electrical and magnetic properties in aqueous environments remains a frontier challenge in nanoscale sensing. Our inability to do so with quantitative accuracy imposes severe limitations, for example, on our understanding of the…

We discuss neutral and charged complexes (biexciton and trion) formed by indirect excitons in layered quasi-two-dimensional semiconductor heterostructures. Indirect excitons -- long-lived neutral Coulomb-bound pairs of electrons and holes…

Transition metal dichalcogenide heterobilayers offer attractive opportunities to realize lattices of interacting bosons with several degrees of freedom. Such heterobilayers can feature moir\'e patterns that modulate their electronic band…

In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…

Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…

The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…

Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…

We report first principles theory-based comparative electronic transport studies performed for an atomic chain of Au, bare Cd9Te9 cage-like cluster and single transition metal (TM) (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd) atom…

We report experimental results of the static magnetization, ESR and NMR spectroscopic measurements of the Ni-hybrid compound NiCl$_3$C$_6$H$_5$CH$_2$CH$_2$NH$_3$. In this material NiCl$_3$ octahedra are structurally arranged in chains along…

For a molecular radical to be stable, the environment needs to be inert. Furthermore, an unpaired electron is less likely to react chemically, when it is placed in an extended orbital. Here, we use the tip of a scanning tunneling microscope…

We measured the magnetoresistance of the 2D electron liquid formed at the (111) LaAlO$_3$/SrTiO$_3$ interface. The hexagonal symmetry of the interface is manifested in a six-fold crystalline component appearing in the anisotropic…

Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…

We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…

The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…

Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…

Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs…

We report observations of the cyanide anion, CN, in the disk around TW~Hya covering the $N=1-0$, $N=2-1$ and $N=3-2$ transitions. Using line stacking techniques, 24 hyperfine transitions are detected out of the 30 within the observed…