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Modélisation à l’échelle atomique par simulations ab initio, hybride (Quantum Mechanics / Molecular Mechanics (QM/MM), multi-échelle et méthodes d’échantillonnage de l’énergie libre pour réactions chimique et catalytiques pour la science de matériaux et du vivant. Développeur principal du logiciel open source CPMD (https://github.com/OpenCPMD). |
Modélisation à l’échelle atomique par simulations ab initio, hybride (Quantum Mechanics / Molecular Mechanics (QM/MM), multi-échelle et méthodes d’échantillonnage de l’énergie libre pour réactions chimique et catalytiques pour la science de matériaux et du vivant. Développeur principal du logiciel open source CPMD (https://github.com/OpenCPMD). |
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ORCID: 0000-0002-5052-2849 |
ORCID: 0000-0002-5052-2849 (https://orcid.org/0000-0002-5052-2849) |
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'''<big>''Publications récentes'' :</big><br /> |
'''<big>''Publications récentes'' :</big><br /> |
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1) How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations. |
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 |
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F. Pietrucci, M. Boero, W. Andreoni, Chemical Science 12, 2979 (2021) – Edge Article. DOI: 10.1039/D0SC06204A |
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2) An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth. |
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 |
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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 |
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3) An atomistic insight into the formation of Graphene on SiC(0001) Surfaces. |
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 |
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M. Boero, F. Imoto, A. Oshiyama, Phys. Rev. Mater. 6, 093403 (2022). DOI: 10.1103/PhysRevMaterials.6.093403 |
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4) Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase. |
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 |
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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 |
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5) Enantiomeric Excesses of Aminonitrile Precursors determine the Homochirality of Amino Acids. |
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 |
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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 |
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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 |
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 |
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7) Exciton diffusion in poly(3-hexylthiophene) by first principles molecular dynamics. |
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 |
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C. O. Diarra, M. Boero, E. Steveler, T. Heiser, E. Martin, Phys. Chem. Chem. Phys. 25, 15539 (2023). DOI: 10.1039/D3CP00533J |
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(see https://scholar.google.gr/citations?user=h4AplSgAAAAJ&hl=en ) |
(see https://scholar.google.gr/citations?user=h4AplSgAAAAJ&hl=en ) |
Version du 10 avril 2024 à 08:41
Directeur de recherche |
Email: boero AT unistra.fr |
Tél.: +33 (0) 38810 |
Adresse: |
Thématique de recherche : ORCID: 0000-0002-5052-2849 (https://orcid.org/0000-0002-5052-2849)
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