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The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
The effect of humidity on the cooperative adsorption of CO2 from air on amine appended metal organic frameworks is studied both experimentally and theoretically. Breakthrough experiments show that at low relative humidities there is an…
Atoms and molecules attached to rare gas clusters are ionized by an interatomic autoionization process traditionally termed 'Penning ionization' when the host cluster is resonantly excited. Here we analyze this process in the light of the…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
(Abridged) We aim to determine the degrees of CO depletion, deuterium fractionation, and ionisation in a sample of seven massive clumps associated with IRDCs. The APEX telescope was used to observe the C17O(2-1), H13CO+(3-2), DCO+(3-2),…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
The surface processes on interstellar dust grains have an important role in the chemical evolution in molecular clouds. Hydrogenation reactions on ice surfaces have been extensively investigated and are known to proceed at low temperatures…
Porous heteroatom-doped carbons are desirable for catalytic reactions due to their tunable physicochemical properties, low cost and metal-free nature. Herein, we introduce a facile general bottom-up strategy, so-called "cooking carbon in a…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Epithelial cell clusters often move collectively on a substrate. Mechanical signals play a major role in organizing this behavior. There are a number of experimental observations in these systems which await a comprehensive explanation.…
The nature of the often reported room temperature ferromagnetism in transition metal doped oxides is still a matter of huge debate. Herein we report on room temperature ferromagnetism in high quality Co-doped ZnO (Zn1-xCoxO) bulk samples…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
The process of crystallization is often understood in terms of the fundamental microstructural elements of the crystallite being formed, such as surface orientation or the presence of defects. Considerably less is known about the role of…
The adsorption kinetics of CO on PdAu bimetallic clusters, containing 140 $\pm$ 12 atoms and a composition varying between 0% and 55% of Pd atoms, is investigated by a pulsed molecular beam method (MBRS). The clusters are grown on a…
High temperature superconductivity has been found in many kinds of compounds built from planes of Cu and O, separated by spacer layers. Understanding why critical temperatures are so high has been the subject of numerous investigations and…