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inviting applications for a PhD Student (f/m/x) in the field of Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules Possible projects are variational free energy
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specifically and contributing to related open-source codebases 2. Constructing and disseminating CRN datasets from the prior literature and from atomistic simulations to be used in training, testing, and
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-bayreuth.de Dr. Gerd Steinle-Neumann . Atomistic simulations on physical properties of planetary materials with the goal of improving our understanding of the state and evolution of planetary interiors. Email
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identify the fundamental structures and mechanisms occurring in these materials and their synthesis over all relevant length scales (e.g. cutting-edge ab initio methods, atomistic simulation methods, multi
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suited to electronic structure and electron spectroscopies of large systems at the atomistic level, such as DFT and TDDFT. Scientific: i) to develop a new computational method to describe spectroscopy
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synthesis over all relevant length scales (e.g. cutting-edge ab initio methods, atomistic simulation methods, multi-scale modelling, machine learning) • High resolution analysis, monitoring of chemistry
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experimental approaches, with theoretical activities focusing on: Quantum mechanical calculations using density functional theory. Mean-field modeling and Monte Carlo simulations for reaction kinetics
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focusing on: Quantum mechanical calculations using density functional theory. Mean-field modeling and Monte Carlo simulations for reaction kinetics. Theoretical spectroscopy By combining quantum mechanical
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methodologies to solve biologically relevant problems. Its members are active in the fields of docking, atomistic and coarse-grained simulations tackling problems such as protein/protein and protein/DNA
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environment featuring a wide range of research activities, including QM/MM simulations, ionic liquid simulations, and excited-state characterization. The aim of this PhD thesis is the atomistic modeling