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The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
Steam condensation on the surface of a solid is a widely observed mode of energy transfer in nature and various industrial applications. The condensation efficiency is closely related to the material properties and geometric morphology of…
The overall process of photosynthesis consists of two main phases, the so-called light and dark eactions: light energy is absorbed by chlorophyll molecules and transferred to regenerate NADH and ATP, then drive Calvin-Benson cycle to…
Catalysts speed up chemical reactions with no energy input and without being transformed in the process, therefore leaving equilibrium constants unchanged. Some catalysts, however, are much more efficient at accelerating one direction of a…
Surface-driven flows are ubiquitous in nature, from subcellular cytoplasmic streaming to organ-scale ciliary arrays. Here, we model how confined geometries can be used to engineer complex hydrodynamic patterns driven by activity prescribed…
Understanding the nature and hierarchy of on surface reactions is a major chal- lenge for designing coordination and covalent nanostructures by means of multistep synthetic routes. In particular, intermediates and final products are hard to…
The desorption kinetics was modelled with the both interface- and surface reactions as rate-controlling steps. It has been shown analytically, that in the model of 'shrinking core' desorption, the finite hydride-decomposition-rate causes a…
Steeping interest on graphene research in basic sciences and applications emphasizes the need for an economical means of synthesizing it. We report a method for the synthesis of graphene on commercially available stainless steel foils using…
Different graphical plots involving the catalytic rate with the (initial) substrate concentration exist in the enzyme kinetics literature to estimate the reaction constants. But, none of these standard plots can unambiguously distinguish…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
This article reviews trajectory surface hopping methods to study conformationally controlled photochemistry. Besides focusing on the linear response time-dependent density functional theory surface hopping method, it reviews the generation…
We present a comprehensive overview of different types of parametric interactions in nonlinear optics which are associated with simultaneous phase-matching of several optical processes in quadratic nonlinear media, the so-called multistep…
A key challenge in performing experiments with microparticles is controlling their adhesion to substrates. For example, levitation of a microparticle initially resting on a surface requires overcoming the surface adhesion forces to deliver…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
We have carried out first-principles based DFT calculation on electronic properties of silicene monolayer on various (111) semi-conducting surfaces. We find that the relative stability and other properties of the silicene overlayer depends…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
The development of new methodologies for the selective synthesis of individual enantiomers is still one of the major challenges in synthetic chemistry. Many biomolecules, and therefore many pharmaceutical compounds, are indeed chiral. While…