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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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experience in machine learning and molecular simulation ? We're looking for our future PhD student ! Join us at Université Côte d'Azur, recognized since 2016 for its scientific and educational excellence
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underlying these processes remain poorly represented. This PhD project aims to fill that gap by using molecular simulations to quantify the interactions of SOM and EPS with water and minerals, and to connect
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through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs into active learning frameworks Explore automated dataset
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quantum chemical calculations and molecular simulations Evaluating and developing molecular theories for association interactions with consideration of structural information Unifying descriptions
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Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors
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focus of their work is the role of protein dynamics and quantum mechanics during enzyme catalysis. Much of the work involves computational chemistry, often combing molecular dynamics (MD) simulations with
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research in Europe. Research at UPSC covers a wide range of disciplines in plant biology including ecology, computational biology, genetics, physiology, biochemistry, cell biology and molecular biology (see
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molecular sensors. About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact HetSys (Centre for Doctoral Training in Modelling of Heterogeneous Systems) at the University of Warwick is an
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About the project: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems Supervisor: Dr Livia Bartók-Pártay, University of Warwick Organic matter encompasses a range