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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo
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, aiming at the computational modelling using classical and ab initio molecular dynamics structure and dynamics of electrolytes at charged interfaces. 2. Applicable Legislation Decree-Law no. 57/2016
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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
dynamics (MD) simulations of different materials families composed of Ti and C. Titanium carbides, for example, exhibit exceptional hardness, high melting point, wear and abrasion resistance, and many other
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for the simulation of non-adiabatic exciton transfer dynamics in light-harvesting complexes. The research will use a combination of quantum and molecular dynamics simulations, electronic structure calculations, and
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apply ultra-fast machine-learning interatomic potentials (UFPs, Xie et al., npj Comput. Mater., 2023, 10.1038/s41524-023-01092-7 ) for long, multi-million-atom molecular dynamics (MD) simulations
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prerequisite (i.e., familiarity with linux, bash, conda, python). Experience in molecular dynamics simulation, protein chemistry or phylogenetics would be major assets. An interest in developing wet lab skills
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simulations Enhanced sampling Molecular Dynamics simulations Your Profile The ideal applicant has a strong background in bioinformatics or computational chemistry, as well as data analysis and solid
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-based methodologies for protein structure prediction and conformational ensamble • Molecular docking and cofolding • Molecular Dynamics simulations • Enhanced sampling Molecular Dynamics simulations Your
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to submit an attested copy of their passport’s information page containing their photograph and personal details. Read about the PhD education at SLU at https://www.slu.se/en/study/programmes-courses/doctoral