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Field
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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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.The tender admission general requirements are those defined in the previous point 6, and additional specific requirements are to have proven experience in (i) molecular dynamics (MD) simulations of condensed
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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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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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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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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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principles molecular dynamics simulations. You will contribute to the development of novel work flows as well as to the training, testing and application of latest neural network methodologies. Applications
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to join our dynamic research environment at the Department of Clinical and Molecular Medicine (IKOM), Faculty of Medicine and Health Sciences at the Norwegian University of Science and Technology (NTNU) in
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, reaction kinetics and dynamics, and theory/simulation of ultrafast time-resolved experiments. will be a part of the Physical Chemistry section at DTU Chemistry (https://www.kemi.dtu.dk/english/research
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barrier in the planned KBS-3 concept for final disposal of spent nuclear fuel. The PhD student will develop, apply, and combine theoretical molecular dynamics (MD) simulations with experimental techniques