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We report a multi-step on-surface synthesis strategy. The first step consists in the surface-supported synthesis of metal-organic complexes, which are subsequently used as catalysts to steer on-surface alkyne coupling reactions. In…
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…
Relative to conventional wet-chemical synthesis techniques, on-surface synthesis of organic networks in ultrahigh vacuum has few control parameters. The molecular deposition rate and substrate temperature are typically the only synthesis…
A major challenge in electrochemistry is to decouple the reactive intermediates of a catalytic cycle to optimise their energies independently. During the oxygen evolution reaction (OER), such energy interdependence results from the need to…
Macrocycles have attracted much attention due to their specific "endless" topology, which results in extraordinary properties compared to related linear (open-chain) molecules. However, challenges still remain in their controlled synthesis…
With the increasing complexity of time-delayed systems, the diversification of boundary types of chemical reaction systems poses a challenge for persistence analysis. This paper focuses on delayed complex balanced mass action systems…
In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfaces are a boundary between molecule and solvent. The basis…
Hybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic coupling between these materials is…
The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down…
High contact resistance remains a central obstacle to the integration of two-dimensional (2D) semiconductors in electronic devices. Recent advances have demonstrated that contact performance can be dramatically improved through interface…
Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms (SAs), particularly in heterogeneous catalysis. Single atom catalysts (SACs), comprising minute amounts of transition metals…
Sila-cyclic rings are a class of organosilicon cyclic compounds and have abundant application in organic chemistry and materials science. However, it is still challenging to synthesize compounds with sila-cyclic rings in solution chemistry…
The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density…
The activation and subsequent covalent coupling of polycyclic aromatic hydrocarbons (PAHs) are of great interest in fields like chemistry, energy, biology, or health, among others. However, this is not a trivial process. So far, it is based…
Sequential infiltration synthesis (SIS) provides an original strategy to grow inorganic materials by infiltrating gaseous precursors in polymeric films. Combined with micro-phase separated nanostructures resulting from block copoly-mer…
Hybrid sp-sp2 structures can be efficiently obtained on metal substrates via on-surface synthesis. The choice of both the precursor and of the substrate impacts on the effectiveness of the process and the stability of the formed structures.…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Surface confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low conductivity substrates,…