Outline: (1) Introduction; (2) Technical challenges in propellant design; (3) Modeling and Simulation (M AND S) techniques AND tools: (a) Quantum chemistry; (b) Molecular dynamics; (c) QSPR; (d) High Performance Computing (HPC); (4) Examples: (a) Identification of suitable target compounds; (b) Determination of viable intermediates; (c) Confirmation of successful synthesis; (5) Summary and Conclusions.


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