9 search results for “computational chemistry” in the Public website
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Computational and experimental studies of reactive intermediates in glycosylation reactions
Carbohydrates, or sugars, are the most diverse and most abundant biomolecules known. However, the isolation of carbohydrate samples in sufficient amounts and purity is often impractical or even impossible, so the chemical synthesis of glycosides becomes relevant. The glycosylation reaction, in which…
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membranes and materials for solar-to-fuel devices: a multiscale computational approach
In the current global context, there is a pressing need to address sustainable energy supplies to safeguard our Planet and its ecosystems. The choices made by human society have a significant impact on genetic evolution and climate.
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The power of one qubit in quantum simulation algorithms
Quantum computing is an emerging technology, which holds the potential to simulate complex quantum systems beyond the reach of classical numerical methods.Despite recent formidable advancements in quantum hardware, constructing a quantum computer capable of performing useful calculations remains challenging.In…
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Photoinduced processes in dye-sensitized photoanodes under the spotlight: a multiscale in silico investigation
With increasing carbon dioxide levels in the atmosphere and their detrimental effect on the global climate, modern society needs to push for more renewable energy sources. Storing widely accessible and abundant solar energy in chemical bonds in the form of molecular fuel via artificial photosynthesis…
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Evolutionary molecular dynamics
This thesis introduces the concept of
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Francesco BudaFaculty of Science
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This is how a channel is formed between two organelles
The channel through which two cell components exchange material appears to form at the edge of their contact surface, and not in the middle. This was discovered by the Leiden physical chemists Jelger Risselada and Edgar Blokhuis together with researchers from the University of Lausanne in Switzerland.…
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The scent of the universe
Former PhD student Cameron Mackie will been awarded not one, but two dissertation prizes for his thesis on the aromatic universe. His work could provide us with a virtual sniff of space. ‘These molecules in space likely smell like a big charcoal grill!’
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Brand-new professor Gerard van Westen wants to cross boundaries
Brand-new professor Gerard van Westen works at the intersection of artificial intelligence and drug development. For the new chair in Artificial Intelligence and Medicinal Chemistry, he uses computer models to make drug development more efficient. Our ultimate goal is a virtual human which allows you…