2021
Fortino, M., Collini, E., Bloino, J., Pedone, A. Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations. The Journal of Chemical Physics, 2021, 154(9), 094110.
Bertani, M., Menziani, M. C., Pedone, A. Improved empirical force field for multicomponent oxide glasses and crystals. Physical Review Materials, 2021, 5(4), 045602.
Bisbrouck, N., Bertani, M., Angeli, F., Charpentier, T., de Ligny, D., Delaye, J. M., Gin, S., Micoulaut, M. Impact of magnesium on the structure of aluminoborosilicate glasses: A solid‐state NMR and Raman spectroscopy study. Journal of the American Ceramic Society, 2021, 104(9), 4518-4536.
Bisbrouck, N., Micoulaut, M., Delaye, J. M., Bertani, M., Charpentier, T., Gin, S., Angeli, F. Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments. The Journal of Physical Chemistry B, 2021, 125(42), 11761-11776.
Berselli, A., Ramos, M. J., Menziani, M. C. Novel Pet‐Degrading Enzymes: Structure‐Function from a Computational Perspective. ChemBioChem, 2021, 22(12), 2032-2050.
Brugnoli, L., Menziani, M. C., Urata, S., Pedone, A. (2021). Development and application of a ReaxFF reactive force field for cerium oxide/water interfaces. The Journal of Physical Chemistry A, 2021, 125(25), 5693-5708.
Pedone, A., Cannillo, V., Menziani, M. C. Toward the understanding of crystallization, mechanical properties and reactivity of multicomponent bioactive glasses. Acta Materialia, 2021, 213, 116977.
Giordani, A., Menziani, M. C., Moresco, R. M., Matarrese, M., Paolino, M., Saletti, M., Giuliani, G., Anzini, M., Cappelli, A. Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria. Journal of Medicinal Chemistry, 2021, 64(14), 9649-9676.
Lodesani, F., Tavanti, F., Menziani, M. C., Maeda, K., Takato, Y., Urata, S., Pedone, A. Exploring the crystallization path of lithium disilicate through metadynamics simulations. Physical Review Materials, 2021, 5(7), 075602.
Delaye, J. M., Le Gac, A., Macaluso, S., Angeli, F., Lodesani, F., Charpentier, T., Peuget, S. Investigation of alumino-silicate glasses by coupling experiments and simulations: Part I-Structures. Journal of Non-Crystalline Solids, 2021, 567, 120936.
Delaye, J. M., Le Gac, A., Macaluso, S., Angeli, F., Lodesani, F., Charpentier, T., Peuget, S. Investigation of alumino-silicate glasses by coupling experiments and simulations: Part II-radiation effects. Journal of Non-Crystalline Solids, 2021, 569, 120969.
Tavanti, F., Menziani, M. C. Computational insight on the interaction of common blood proteins with gold nanoparticles. International Journal of Molecular Sciences, 2021, 22(16), 8722.