[en] The combined evolution of the electronic structure softwares and computational capabilities makes quantum molecular dynamics simulations available for increasingly complex systems, up to several hundred atoms. Among the various ab initio techniques, Density Functional Theory (DFT) is very successful due to its important computational efficiency with respect to Hartree-Fock type approaches. Its combination with empirical treatments of the weak van der Waals interactions allows the simulation of equilibrium or dynamics properties of numerous systems of interest for the nuclear and defense industry. We present 3 direct applications of quantum molecular dynamics: the determination of the structure of the complex Pu(DTPA) ion where DTPA means diethylen-triamine-penta-acid, the calculation of the equation of state and the Hugoniot curve of TATB monocrystal. (authors)