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electrochemical reduction), solvation dynamics, excited states and simulations of the photoinduced dynamics of novel photoactive complexes, such as photo-driven molecular motors and biomimetic photosynthetic
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The aim of this project is to describe ion conduction and activation/inactivation processes by employing molecular dynamics and statistical mechanical methods. The expected outcome is an improved
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liquid environment. 1) Molecular Modeling - Study of interactions between MnO₂ and ionic liquids using Density Functional Theory (DFT) and Reactive Molecular Dynamics (ReaxFF). - Analysis of oxidation
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and biotic stresses. We utilize state-of-the-art LC-MS and RNA-seq techniques to address significant questions in tRNA biology, for example how post-transcriptional tRNA modification dynamics influences
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modelling of materials and machine learning. Experience in atomistic modelling (molecular dynamics, density functional theory) and machine learning is important, as well as a strong interest in pursuing
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, your application should include (PDF format): A letter of motivation (max. 1 page) A detailed curriculum vitae. Please include an overview of your experience with molecular dynamics, density-functional
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focuses on developing novel experimental techniques to visualize ultrafast molecular dynamics, probing mechanisms that break chemical bonds and form new ones in isolated molecules and clusters. The group is
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including pristine and defective Li2O, LiOH, LiH and their major surfaces. The simulations will be used to train machine-learned forced fields (MLFFs) to explore hydrogen diffusion using molecular-dynamic (MD
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dynamic changes in gene and protein expression as stem cells differentiate into mature blood cell types. This doctoral project focuses on developing computational methods to model cell development
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drug development to inhibit or deregulate disaggregase activities. We want to dissect the molecular basis of ClpG and ClpL activity control. How is the activity of the disaggregases repressed in absence