Related papers: O$_2$ adsorption trends on small supported PtNi cl…

We report on WSRT observations of HI and OH absorption at z=0.885 towards the radio lens PKS 1830-21, mm wave transitions of several molecular species have already been observed at this redshift. At mm wavelengths the source structure is…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

We present Giant Metrewave Radio Telescope (GMRT) observations of OH absorption in B3~1504+377 ($z \sim 0.673$) and PKS 1413+135 ($z \sim 0.247$). OH has now been detected in absorption towards four intermediate redshift systems, viz. the…

Centaurus A, the nearest AGN shows molecular absorption in the millimeter and radio regime. By observing the absorption with VLBI, we try to constrain the distribution of the gas, in particular whether it resides in the circumnuclear…

CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman, et al., J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be…

Near ultraviolet observations of OH+ and OH in diffuse molecular clouds reveal a preference for different environments. The dominant absorption feature in OH+ arises from a main component seen in CH+ (that with the highest CH+/CH column…

The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…

Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…

We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…

We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…

We present N2D+ 3-2 (IRAM) and H2D+ 1_11 - 1_10 and N2H+ 4-3 (JCMT) maps of the small cluster-forming Ophiuchus B2 core in the nearby Ophiuchus molecular cloud. In conjunction with previously published N2H+ 1-0 observations, the N2D+ data…

We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…

We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…

We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…

Context. The chemistry of the diffuse interstellar medium rests upon three pillars: exothermic ion-neutral reactions (" cold chemistry "), endothermic neutral-neutral reactions with significant activation barriers (" warm chemistry "), and…

Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…

First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…

Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…

We report on a strong photoluminescence (PL) enhancement of monolayer MoS2 through defect engineering and oxygen bonding. Micro- PL and Raman images clearly reveal that the PL enhancement occurs at cracks/defects formed during high…

Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…