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The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...
Direct catalytic modifications of carbon-hydrogen (C-H) bonds, ubiquitous in organic molecules, represent a powerful strategy in organic synthesis. In the past decade, chemists have focused on the development of sustainable methods for functionalization of ...
Molecular electronics covers several distinctly different conducting architectures, including organic semiconductors and single-molecule junctions. The noncovalent interactions, abundant in the former, are also often found in the latter, i.e., the dimer ju ...
The formation of photoexcited states in organic semiconductors, their separation into long-lived or stable charge carriers, as well as the charge transport are critical processes relevant to several important research fields and emerging technologies. Whil ...
The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...
N-Heterocyclic carbenes are able to form covalent adducts with nitrous oxide (N2O) under ambient conditions. This thesis summarizes the studies of these adducts and their reactivity.
A ditopic carbanionic N-heterocyclic carbene was found to react with nit ...
Amines are a quintessential moiety in bioactive molecules, pharmaceuticals and organic materials. Transition-metal-catalysed C–N coupling of aryl electrophiles has been established as a powerful and reliable method for amine synthesis. However, the analogo ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
The hydrogenation of carbon dioxide to formate is an intriguing reaction from both an environmental and an energy perspective, primarily due to the prospective uses of the product as a platform chemical in numerous applications such as an organic hydrogen ...
Our current energy production is convenient and simple, but it is not sustainable. The negative impacts on our environment are omnipresent in the form of smog, extinction of species, and global warming. A major challenge of our generation is the transition ...
