BOERO Mauro

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. Main developer of the CPMD code (https://github.com/OpenCPMD)

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 University of Tokyo, Japan.

2018-present: Research Director (DR1) CNRS, Visiting Full Professor at the Institute for Materials and Systems for Sustainability (IMaSS), Nagoya University (Japan). Scientific Director of the High-performance Computing 8HPC) center of the University 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 )