Atomistic Simulations

IIT Publications List

Last Publications
Yang M., Bonati L., Polino D., Parrinello M.
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Catalysis Today, vol. 387, pp. 143-149
Ahlawat P., Hinderhofer A., Alharbi E.A., Lu H., Ummadisingu A., Niu H., Invernizzi M., Zakeeruddin S.M., Dar M.I., Schreiber F., Hagfeldt A., Gratzel M., Rothlisberger U., Parrinello M.
A combined molecular dynamics and experimental study oftwo-step process enabling low-Temperature formation of phase-pure α-FAPbI3
Science advances, vol. 7, (no. 17)
Mandelli D., Parrinello M.
A modified nudged elastic band algorithm with adaptive spring lengths
Journal of Chemical Physics, vol. 155, (no. 7)

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