« BOERO Mauro » : différence entre les versions
(Page créée avec « Main Research Subject: Atomic scale modeling by first principles molecular dynamics. hybrid Quantum Mechanics / Molecular Mechanics (QM/MM)approaches,multi-scale modeling and free energy sampling methods for chemcal, catalytic and enzymatic reactions in physical-chemistry, materials science and biochemistry. ORCID: 0000-0002-5052-2849 (https://orcid.org/0000-0002-5052-2849) Professional Experience : 1994-1995 post-doc at EPFL, Lausanne, Switzerland 1995-1996... ») |
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1994-1995 post-doc at EPFL, Lausanne, Switzerland |
1994-1995 post-doc at EPFL, Lausanne, Switzerland |
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Affiliations : |
Affiliations : |
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ICube UMR 7357 |
ICube UMR 7357 |
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Recent Publications : |
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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 |
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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Version du 10 avril 2024 à 09:13
Main Research Subject: Atomic scale modeling by first principles molecular dynamics. hybrid Quantum Mechanics / Molecular Mechanics (QM/MM)approaches,multi-scale modeling and free energy sampling methods for chemcal, catalytic and enzymatic reactions in physical-chemistry, materials science and biochemistry.
ORCID: 0000-0002-5052-2849 (https://orcid.org/0000-0002-5052-2849)
Professional Experience :
1994-1995 post-doc at EPFL, Lausanne, Switzerland
1995-1996 post-doc at IBM Zurich Research Laboratory, Rüschlikon, Switzerland
1996-1998 post-doc at Max Planck Institut für Festkörperforschung (MPI-KF), Stuttgart, Germany
1998-2002 NEDO fellow at the Joint Research Center for Atom Technology - AIST, Tsukuba, Japan
2002-2008: Associated Professor (permanent) at Tsukuba University, Center for Computational Sciences, Japan.Visiting Professor at the Japan Advanced Institute of Science and Technology (JAIST), Hokuriku – Ishikawa, Japan. Research Member of the Earth Simulator Center – JAMSTEC, Yokohama, Japan.
2009-2017 Research Director (DR2) CNRS. Visiting Full Professor at the Univeristy of Tokyo, Japan.
2028-present: Research Director (DR1) CNRS, Visiting Full Professor at the Institute for Materials and Systems for Sustainability (IMaSS), Nagoya Univeristy (Japon). Scientific Director of the High-performance Computing 8HPC) center of the Univesity of Strasbourg.
Affiliations :
ICube UMR 7357
IMaSS - Nagoya University
Recent Publications :
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 )