Publications récentes :
1) How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations. F. Pietrucci, M. Boero, W. Andreoni, Chemical Science 12, 2979 (2021) – Edge Article. DOI: 10.1039/D0SC06204A
2) An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth. M. Boero, K. M. Bui, K. Shiraishi, K. Ishione, Y. Kangawa, A. Oshiyama, Appl. Surf. Sci. 599, 153935 (2022). DOI: 10.1016/j.apsusc.2022.153935
3) An atomistic insight into the formation of Graphene on SiC(0001) Surfaces. M. Boero, F. Imoto, A. Oshiyama, Phys. Rev. Mater. 6, 093403 (2022). DOI: 10.1103/PhysRevMaterials.6.093403
4) Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase. M. Shoji, T. Murakawa, S. Nakanishi, M. Boero, Y. Shigeta, H. Hayashi, K. Tanizawa, T. Okajima, Chem. Sci. 13, 10923 (2022). DOI: 10.1039/D2SC01356H
5) Enantiomeric Excesses of Aminonitrile Precursors determine the Homochirality of Amino Acids. M. Shoji, Y. Kitazawa, A. Sato, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, J. Phys. Chem. Lett. 14, 3243 (2023). DOI: 10.1021/acs.jpclett.2c03862
6) Unveiling the structure and ions dynamics of amorphous Na3-xOHxCl antiperovskite electrolytes: an exploratory quantitative assessment by first-principles molecular dynamics. T.-L. Pham, M. Guerboub, A. Bouzid, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, J. Mater. Chem. A 11, 22922 (2023). DOI: 10.1039/D3TA01373A
7) Exciton diffusion in poly(3-hexylthiophene) by first principles molecular dynamics. C. O. Diarra, M. Boero, E. Steveler, T. Heiser, E. Martin, Phys. Chem. Chem. Phys. 25, 15539 (2023). DOI: 10.1039/D3CP00533J
(see https://scholar.google.gr/citations?user=h4AplSgAAAAJ&hl=en )
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