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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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and Simulation Group at ICN2 conducts cutting-edge research in computational materials science, focusing on electronic structure methods, atomistic simulations, and multiscale modelling. The group
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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biophysics/chemistry/physics and related fields Experience with Molecular Dynamics using coarse grained or atomistic models Advantage is experience with simulations of disordered proteins/polymers and
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) Requirements for candidate: MSc in computational biophysics/chemistry/physics and related fields Experience with Molecular Dynamics using coarse grained or atomistic models Advantage is experience with
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. The Department of Chemistry and Materials Science is looking for: A Doctoral Researcher (PhD student) in Machine Learning for Surface Structures The Data-driven Atomistic Simulation (DAS) group, led by
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the study of nucleation mechanisms, the analysis of out-of-equilibrium energy and thermodynamic balances, and the validation of results by comparison with experimental data and atomistic simulations
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selectivity and permeability and ultrahigh water permeability combined with high salt rejection. The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel
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of residuals at the atomic scale and how they interact with other alloy additions, with migrating and transforming boundaries. This grant will bring together atomistic modelling (at Imperial College), atomic
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum