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Francesco Mercuri

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Personal details:

Name: Francesco Mercuri
Place and Date of Birth: Terni (Italy), March 30 1971
Present position: Guest scientist, Inorganic Chemistry Laboratory, University of Oxford, UK and full researcher, CNR Institute of Molecular Sciences and Technologies, Perugia, Italy.
Address: South Parks Road, Oxford, OX1 3QR, Oxford, UK
E-mail: merc@thch.unipg.it
Home Address: Via della Biblioteca 10, 05100 Terni, Italy.
Marital Status: Single
Citizenship: Italian

Education and professional activity:

2008-2009
  • Visiting scientist, Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, UK (October - December 2008 and May - June 2009 ) in collaboration with the group of J. C. Green.
2007-2008
  • Visiting scientist, Laboratory for Physical Chemistry of Surfaces at the Ecole Nationale Superieure de Chimie de Paris, France (September 2007 - January 2008) in collaboration with the group of P. Marcus.
2005-2007
  • Research scientist at the Max-Planck-Institut for the chemical physics of solids (theory group), Dresden, Germany.
2002:
  • Research scientist at the Swiss Center for Scientific Computing (CSCS) of the Swiss Federal Institute of Technology (ETH), Manno, Switzerland (January - July) in collaboration with Prof. M. Parrinello.
2001:
  • Full researcher position, CNR Institute of Molecular Sciences and Technologies, Italy.
1998-2000:
  • Research work to obtain the Ph.D. in Chemistry, (University of Perugia, December 18 2000, Department of Chemistry) Thesis: "Theoretical Investigations on Inorganic Extended Systems" Supervisor: Prof. A. Sgamellotti.
1999-2000
  • Research stage at the Max-Planck-Institut fuer Festkoerperforschung, Stuttgart, Germany (November 1999 - May 2000) under the supervision of Prof. M. Parrinello.
1997-1998:
  • Master in Computational Engineering, University of Perugia, Regione dell'Umbria, ISRIM, Wessex Institute of Technology, Thesis: "Theoretical Investigations on Silicon-containing Conductive Polymers".
1997:
  • Qualification for the Chemist Profession, November 1997.
1995-1997:
  • Degree Course in Physics, University of Rome "La Sapienza", Italy.
1995:
  • Master of Arts in Chemistry (April 26 1995, marks 110/110 cum laude), University of Perugia, Italy. Thesis: "Theoretical Investigations on Model Systems for Dinitrogen Activation", Supervisors: Proff. A. Sgamellotti, M. Rosi.
1989-1995:
  • Degree Course in Chemistry, University of Perugia, Italy.
1984-1989:
  • Istituto Tecnico Industriale Statale (Chemistry), Terni (marks 60/60).

Grants and Awards:

2009:
  • Short-term mobility grant (CNR, Italy) for studies on "Theoretical investigations on low-dimensional crystalline nanostructures" at the University of Oxford, UK.
2008:
2007:
  • HPC-Europa grant for a project on ab-initio molecular dynamics investigations on high-performance computing platforms in the study of surfaces, ENSCP, Paris, France.
2005-2006:
  • Max-Planck-Society grant at the Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden, Germany.
2004:
  • Coordinator of the CNR grant "Study of a grid-computing based simulator of a gas-phase system" within the FIRB project on high-performance scalable platforms for computing grids.
2001:
  • CNR Grant (N. 113.163.BO.1) at the CNR Centre of Intensive Computing in Molecular Sciences, "High-Performance Computing in Molecular Sciences".
2000:
  • Coordinator of the CNR Project "Agenzia Giovani 2000" CNRG007DCD "Implementation of computational chemistry algorithms on high-performance computers".
1990:
  • Prize "TOE" - Best student award, Terni, Italy.
1988:
  • 1st prize at the regional round for the International Chemistry Olympiad and selection for the National competition.

Teaching activity:

2004-2009
  • Supervision of Ph.D. and graduation thesis, Department of Chemistry, University of Perugia (Italy).
2003-2008:
  • Course of computer science (65 hours per semester), Faculty of Sciences, University of Perugia (Italy).
2000:
  • ESCC 2000 - European School in Computational Chemistry, Course on ab-initio molecular dynamics, Perugia (Italy), August 28th - September 2nd.
  • SCQC 2000 - Summer School in Computational Quantum Chemistry, Course on ab-initio molecular dynamics, CILEA, Milano (Italy) July 24th - 28th.

Participation in schools:

2003:
  • 3rd Summer School on Computer Graphics and Scientific Visualization, CINECA, Casalecchio di Reno, Bologna (Italy), September 22th - October 3rd.
1998:
  • 7th Summer School on Parallel Programming, CINECA, Casalecchio di Reno, Bologna (Italy), September 14th - 25th.

Organization of conferences and workshops:

2009:
  • CECAM/SimBioMa Workshop on Modeling of Carbon and Inorganic Nanotubes and Nanostructures (co-organizers: G. Seifert), Lausanne, Switzerland, May 13th-15th.

Invited and plenary talks:

2009:
  • CECAM Workshop on "Computational Studies of Defects in Nanoscale Carbon Materials", Lausanne, Switzerland, May 11th-13th. "Modeling of low-dimensional carbon nanostructures: an efficient approach based on chemical criteria" (invited talk).
2004:
  • Workshop in Nanotechnology and Nanoscience, Brazilian Ministry of Science and Technology, Sao Paulo (Brazil), December 13th-14th. "Computational modeling of nanodevices" (invited talk).
2003:
  • GICC2003 - 5th Edition of the Italian Computational Chemistry Group Workshop, Siena (Italy), December 18th - 19th, "Role of defects on the gas sensing properties of carbon nanotubes thin films" (plenary talk).
  • CERC3 - Chairmen of the European's research council's chemistry committee, Nanoscience: from chemistry and molecular microscopy to the design of functional surfaces, Gothenburg (Sweden), April 11th - 13th, "Molecular dynamics simulations of a [2]catenane-based molecular switch" (invited talk).
2002:
  • Workshop CINECA-ISTM, CINECA, Bologna (Italy), September 6th, "Ab-initio investigations on complex inorganic systems: machines at a molecular level" (invited talk).
1999:
  • Workshop PQE2000, May 11th, Pisa (Italy) "Schemi di algoritmi relativi a problemi di interesse nella chimica computazionale ed implementazione parallela mediante il paradigma SkIECL" (invited talk).

Scientific interests and skills:

  • Chemistry ab-initio computational techniques (Hartree-Fock and post Hartree-Fock) and density functional methods; semiempirical methods.
  • Ab-initio and Car-Parrinello molecular dynamics.
  • Classical molecular dynamics and statistical mechanics techniques.
  • Solid-state physics computational methods.
  • Electronic structure and chemical properties of inorganic systems, both molecular and solids.
  • Wide use of commercial software (Gaussian, Gamess, ADF, Siesta, Vasp, CPMD,etc.), porting on different platforms and development.
  • Parallel implementation of chemistry ab-initio codes on high performance computers, clusters and computing grids.
  • Computational engineering and finite element techniques.
  • Scientific visualization (molecular visualization packages and applications, AVS/Express, VTK, etc.).

Computer skills:

  • Operating systems and their administration: Linux/Unix, Windows(NT/95/98/2000/XP/Vista), DOS, VMS.
  • Programming languages and paradigms: FORTRAN 77, Fortran90/95, C, C++, Java, Pascal, Basic, parallel programming (MPI, PVM, skeleton paradigms), scripting languages (Perl, Phyton, Tcl/Tk, etc.), 8-bit (Zilog Z80, 6502), 16-bit (Intel 8086) and 32-bit (Intel x86) Assembler.
  • Computer graphics: virtual reality and VRML, 3D modeling, animation and raytracing, OpenGL programming.
  • Development of visual and graphical interfaces and applications (GTK, QT, Java, etc.).
  • Web-based and multimedia applications (HTML, Java, Javascript, Flash, web-page management, cgi-bin, etc.).
  • Computer clustering, network implementation and parallel applications.
  • Wide use of office productivity packages (word processors, presentation tools, spreadsheets etc.) on different platforms and systems.
  • Architectures and machines: IBM RISC/6000 workstations, DEC-Alpha, Silicon-Graphics (O2, Origin-3000, etc.), SUN-Sparc, IBM SP2/SP3/Power4-6/BlueGene, Cray T3E, Intel processors (Pentium, Athlon, Itanium, Core2, etc.) and clusters (Beowulf).

Other:

  • Languages: Italian (mother language), English (fluent), German (good), French (basic).
  • Civil Service carried out with USL n.4 - Terni (1997-1998).