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candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and
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atomistic simulations can provide detailed information about molecular structure and dynamics, establishing direct links to charge and ion transport across experimentally relevant length and time
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Postdoc in first-principles modelling and machine-learned force fields for correlated disorder in...
University. The project combines density functional theory (DFT), machine-learned force fields and atomistic simulations to uncover how correlated structural disorder controls transport and other functional
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ranging from femto- to milliseconds, and length scales from atomistic dimensions to microns, a huge challenge. The Project at EPFL We will use various novel home-built technologies based on nonlinear
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experiments, site-directed mutagenesis) and/or multiscale molecular simulations (QM/MM and atomistic molecular dynamics simulations, free energy methods, and machine learning). Candidates with either an
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protein complexes. The systems are explored by multiscale molecular simulations (QM/MM and atomistic molecular dynamics simulations, free energy methods, and machine learning) that are tightly linked
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Fritz Haber Institute of the Max Planck Society, Berlin | Berlin, Georgia | United States | 4 days ago
approaches to data analysis, atomistic details of thermal catalysis and electrochemical reactions at gas/solid and liquid/solid interfaces are revealed. In particular, structure-reactivity
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, rather than serving only as a pass-or-fail test after prediction. Because several ensembles can explain the same fluorescence measurement, atomistic molecular dynamics (MD) simulations will provide an
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work at the heart of an all-CEA consortium bringing together two complementary strengths — atomistic nuclear fuel physics at IRESNE and state-of-the-art generative AI at LIST — with access to CEA
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defects drives degradation and can enhance recombination losses. Resolving how this coupling between electronic and ionic transport depends on atomistic interface structure, and how it evolves under