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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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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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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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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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, 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
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. The PhD student will develop, apply, and combine theoretical molecular dynamics (MD) simulations with experimental techniques such as X-ray diffraction (XRD) to characterize, at the molecular level
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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
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, statistical mechanics, reaction kinetics and dynamics, and theory/simulation of ultrafast time-resolved experiments. You will be a part of the Physical Chemistry section at DTU Chemistry (https