Dario De Fazio CV


Nationality: Italian
Language: English, Spanish and Italian.
Postal address: ISM Area della Ricerca di Roma 1 , Via Salaria Km 29.300, 00016 Monterotondo Scalo (ROMA), Italy
phone: +39 0690672251
e-mail: dario.defazio@ism.cnr.it

EDUCATION:

  • Graduate: PhD degree in Physical Chemistry from Department of Chemistry, University of Perugia (1996). Thesis’s Title: ‘Trattazione Quantomeccanica dei Processi Chimici Elementari mediante tecniche Ipersferiche’ . Supervisor: Profs. V. Aquilanti/S. Cavalli.
  • Undergraduate: MSc degree in Chemistry ( 110/110 cum laude), Department of Chemistry, University of Rome “La Sapienza” (1992). Thesis’s Title: ‘Modelli Semiclassici per le forze di correlazione in collisioni di elettroni con atomi e molecole’. Supervisor: Prof. F.A. Gianturco.

PRESENT POSITION:

  • Researcher (Level III) at the Istituto di Struttura della Materia (ISM) of the Italian National Research Council (CNR), since December 2001.

PREVIOUS RESEARCH POSITIONS:

      • Ikerbasque Visiting Fellowship – Chemical Physics Department of the University of the Basque Country (UPV Leioa-Bizkaia), July 2012-June 2013.
      • Research Contract, Department of Chemistry, University of Perugia, Italy, December 1998 — December 2001.
      • Postdoctoral TMR fellow (European Community), The Catalan Centre for Supercomputing (C.E.S.C.A.), Barcelona (Spain), April-September 1998; March-April 2001.
      • Matreu de Conference, University of Rennes I (France), July 1999. Supervisor: Prof. J.M. Launay.
      • Chair 8° Progetto Giacobbe “Biomateriali per la medicina del benessere” Exposanità Bologna, Maggio 2012.
      • Postdoctoral fellow Accademia Nazionale dei Lincei, University of Oxford (UK), June-November 1997. Supervisor: Prof. D. Manolopoulos.
      • Postdoctoral fellow at University of Barcelona (Spain), 1995–1996. Supervisor: Prof. A. Aguilar

TEACHING ACTIVITIES:

      • Lecturer, Laboratory Course on Inorganic Chemistry III, Department of Chemistry, University of Perugia, 2002–2003.
      • Teaching assistant in General and Inorganic Chemistry I and II, Department of Chemistry, University of Perugia, 1999–2002.

AWARDS:

      • ENIMONT Prize awarded for high grade point average in Chemistry at the University “La Sapienza” of Roma for the Academic Year 1988/1989.
      • EniChem Prize awarded for high grade point average in Chemistry at the University “La Sapienza” of Roma for the Academic Year 1989/1990.

RESEARCH ACTIVITIES
LIST OF FOUNDED RESEARCH PROJECTS (Last 5 years)

      • Sept. 2013- Feb. 2015 International Space Science Institute (ISSI) International Team: Early Universe: Research On Plasma Astrochemistry (EUROPA). – External Expert.
      • Feb. 2013- Feb. 2015 PRIN 2010 – Italian Ministry of Education and Science: Studi di frontiera in spettroscopia e dinamica molecolare: da sistemi molecolari semplici ad aggregati supramolecolari avanzati. Partecipant.
      • June 2012-June 2013 Basque Foundation for Science – IKERBASQUE Visiting Fellowship: High accuracy quantum description of the chemistry of the early universe (EARLYUNIV). UPV – Bilbao (Spain). Group leader.
      • Sept. 2012-Nov. 2013 – Italian Supercomputing Resource Allocation (ISCRA): Development of hyperspherical quantum reactive scattering softwares with high scalability (SCAQRS) CINECA (Bologna). Group leader.
      • Apr.-June 2012 – HPC-Europa2 (E.C.-Research Infrastructure Action FP7) Project n. 436: Complex angular momentum (CAM) analysis of Feshbach resonances in the neighbourhood of reactive thresholds. Universidad del los Pais Vascos (UPV) – Bilbao (Spain). Group leader.
      • Dic. 2010 – Mar. 2011 – HPC-Europa2 Project n. 554: High accuracy calculations of the simplest proton transfer reaction: from the potential energy surface to the reactive observables. CINECA (Roma) Host Institution.
      • June 2010- Oct. 2012 PRIN 2008 – Italian Ministry of Education and Science: Processi reattivi in collisioni molecola-superficie a atomo-molecola in fase gassosa. Partecipant.
      • Nov.-Dic. 2009 – HPC-Europa2 Project n. 191:Benchmark dynamics of prototypical ion-molecule reactions of astrochemistry relevance. Universidad de Barcelona – Barcelona (Spain). Group leader.
      • Oct. 2009 – Dic. 2010 Iniziativa Calcolo per la Fisica della Materia – Progetti Supercalcolo 2008. ‘Reattività, Struttura ed Energetica di Sistemi Ionici in fase Gassosa’. Group leader.

EDITORIAL:

      • 48 Publications in International journals of Chemical Physics (41 ISI articles; Full list included). H-Index (Source:Web of Science August 2014): 21 Citations: about 1000.
      • 46 Partecipations at International Conference or Symposium. 59 Contributions (21 oral and 45 posters) (List of selected Invited talks included).
      • Since 2011 – Referee for: Journal of Chemical Physics, Physical Chemistry Chemical Physics, Canadian Journal of Chemistry, European Physics Journal D, Journal of Physical Chemistry A, Conference Proceedings ICSSA 2012.
      • Since 2012 – Member of the Editorial Board of Communications in Computational Chemistry.
      • Since 2013 – Referee for MUR (Italian Ministry of Education and Science) and ISCRA (Italian Supecomputing Resource Allocation) Projects
      • Member of the International Scientific and Local organizer Commitees of the international workshop on Understanding Chemical Reactivity: from modelling to experiments – Quantum Days in Bilbao 2012. Bilbao 23-24 July 2012

SELECTED INVITED TALKS:

      • Quantum Days in Bilbao 2014: Chemical Reactions and related Theories Bilbao (Spain) 15-16 July 2014. Talk Title: ‘Threshold resonance dynamics of the F+HD reaction’ Book of Abstract pags.10-11
      • International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC 2014) Salamanca (Spain) 8 – 11 July 2014 Plenary Lecture: The chemistry of the early universe: a comparison among dynamical approaches. Book of Abstract pag. S6_P1
      • Quantum Reactive Scattering 12 (QRS 12) – Bordeaux (France) 10-14 June 2013. Talk Title: Resonance-enhanced reactivity in the neighbourhood of reactive thresholds. Book of Abstracts pag. IL5
      • CECAM Workshop on Theoretical and Computational Astrochemistry. Pisa (Italy), 30 August-1 September 2012. Talk Title: The HeH2+ system: towards spectroscopic accuracy in reaction dynamics.
      • CECAM Workshop on Spin Networks in Atomic and Molecular Physics, Quantum Chemistry and Quantum Computing. Zurich (Switzerland) 27-29 June 2011. Talk Title:Hyperspherical methods in reaction dynamics: perspectives of ab-initio quantum reactive scattering calculations.
      • International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC 2010) CSIC Madrid (Spain) 29 June – 2 July 2010. Talk Title: The hyperquantization algorithm: perspectives of ab-initio quantum reactive scattering calculations. Book of Abstracts pag 26
      • European Conference on Dynamics of Molecular System (MOLEC XVI). Levico Terme (Trento-Italy) 11-15 September 2006. Talk Title: Effect of the Van der Waals and spin-orbit interactions on the kinetic Isotope branching of the F+HD reaction. Book of Abstracts pags 64,65.
      • CCP6 Workshop on Semiclassical and other methods for understanding molecular collisions and Chemical Reaction. Belfast (UK) 2-5 April 2005. Talk Title : ‘Lifetime matrix analysis of reactive resonances by hyperquantization algorithm’. Booklet pag 121

PUBLICATIONS:

    1. ‘Theoretical Reaction Kinetics Astride the Transition between Moderate and Deep Tunneling Regimes: The F + HD Case.’ S. Cavalli, V. Aquilanti, K.C. Mundim and D. De Fazio;
      J. Phys. Chem. A, 118 (2014) 6632.
    2. ‘The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants.’
      D. De Fazio; Phys. Chem. Chem. Phys. 16 (2014) 11662.
    3. ‘Polarization of molecular angular momentum in the chemical reactions Li+HF and F+HD’. M. B. Krasilnikov, R. S. Popov, O. Roncero, D. De Fazio, S. Cavalli, V. Aquilanti and O. S. Vasyutinskii; J. Chem. Phys. 138 (2013) 244302.
    4. ‘High accuracy calculations of the simplest proton transfer reaction H + H2+ –> HeH+ + H: benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments’. M. de Castro and D. De Fazio In: HPC-Europa2. Science and Supercomputing in Europe – Research Highlights 2012 (2013).
    5. ‘Complex Angular Momentum (CAM) analysis of Feshbach resonances in the neighbourood of reactive thresholds’ . D. De Fazio and D. Sokolovski. In: HPC-Europa2. Science and Supercomputing in Europe – Research Highlights 2012 (2013).
    6. ‘The He + H2+—> HeH+ + H reaction: ab-initio Study of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range anc comparison with the experiments ’. D. De Fazio, M. de Castro, A. Aguado, V. Aquilani and S. Cavalli; J. Chem. Phys. 137 (2012) 244306.
    7. ‘Vector correlations in the F plus HD reaction’. M.B. Krasil’nikov, O. Vasyutinskii, D. De Fazio, S. Cavalli and V. Aquilanti; Russian J. Phys. Chem. B 6 (2012) 333-340.
    8. ‘Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F + H2 reaction at low temperature’ V. Aquilanti, K.C. Mundim, S. Cavalli, D. De Fazio, A. Aguilar , J.M. Lucas. Chem. Phys. 398 (2012) 186.
    9. ‘Benchmark dynamics of prototypical ion-molecule reactions of astrochemistry relevance’. D. De Fazio and A. Aguilar; In HPC-Europa2 Report 2011 8 (2012).
    10. ‘Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points.’ S. Cavalli and D. De Fazio; Theor. Chem. Acc., 129 (2011) 141.
    11. ‘Exploring the accuracy level of new potential energy surfaces for the F+HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics’. D. De Fazio, J.M. Lucas, V. Aquilani and S. Cavalli; Phys. Chem. Chem. Phys. 13 (2011) 8571.
    12. ‘Quantum Stereodynamics for the Two Product Channels of the F+HD Reaction from Complete Scattering Matrix in the Stereodirected Representation’. D. Skouteris, D. De Fazio, S. Cavalli and V. Aquilanti; J. Phys. Chem. A, 113 (2009) 14807.
    13. ‘Guest species inside carbon nanotubes’. C.N. Ramachandran, D. De Fazio, N. Sathyamurthy and V. Aquilanti; Chem. Phys. Lett. 473 (2009) 146.
    14. ‘Revisiting the potential energy surface for the He + H2+–>HeH+ + H reaction at the full configuration interaction level’. C.N. Ramachandran, D. De Fazio, S. Cavalli, F. Tarantelli and V. Aquilanti; Chem. Phys. Lett. 469 (2009) 26.
    15. ‘Exact state-to-state quantum dynamics of the F + HD –> HF(v’=2) + D reaction on model potential energy surfaces‘. D. De Fazio, V. Aquilanti, S. Cavalli, A. Aguilar and J. M. Lucas; J. Chem. Phys. 129, (2008) 064303.
    16. ‘Scattering matrix in reactive collision theory: from resonances to rate constants’. S. Cavalli and D. De Fazio; J. Mol. Struct. THEOCHEM 852 (2008) 2.
    17. ‘On the Role of Scattering Resonances in the F+HD Reactions Dynamics’. D. De Fazio, S. Cavalli, V. Aquilanti, A.A. Buchacenko and T.V. Tscherbul; J. Phys. Chem. A, 111, (2007) 12538.
    18. ‘The time-delay route to reactive scattering resonances: the case of the F+H2 reaction’. S. Cavalli and D. De Fazio; Phys. Scripta, 76, (2007) C21.
    19. ‘On the origin of the forward peak and back oscillations in the F+H2(v=0)–>HF(v’=2)+H reaction’. D. Sokolovski, D. De Fazio, S. Cavalli and V. Aquilanti; Phys. Chem. Chem. Phys. 9, (2007) 5664.
    20. ‘Overlapping resonances and Regge oscillations in the state-to-state integral cross sections of the F+H2 reaction’. D. Sokolovski, D. De Fazio, S. Cavalli and V. Aquilanti; J. Chem. Phys. 126, (2007) 121101.
    21. ‘Interacting resonances in the F+H2 reaction revisited: Complex terms, Riemann surfaces and angular distributions’. D. Sokolovski, S. Sen, V. Aquilanti, S. Cavalli and D. De Fazio; J. Chem. Phys. 126, (2007) 084305.
    22. ‘Exact quantum calculations of the kinetic isotope effect: Cross sections and rate constants for the F+HD reaction and role of tunneling’. D. De Fazio, V. Aquilanti, S. Cavalli, A. Aguilar and J. M. Lucas; J. Chem. Phys. 125, (2006) 133109.
    23. ‘Development of numerical methodologies for the quantum treatment of elementary chemical processes’. D. De Fazio; in Science and Supercomputing in Europe HPC-Europa report CINECA (2006) 73.
    24. ‘Resonances Q-matrix analysis by hyperquantization algorithm’. D. De Fazio, S. Cavalli, A. Simoni and T.V. Tscherbul; in Semiclassical and other methods for understanding molecular collisions and Chemical Reactions CCP6 Belfast (2005) 121.
    25. ‘Direct evaluation of the lifetime matrix by the hyperquantization algorithm: narrow resonances in the F+H2 dynamics and their splitting for nonzero angular momentum’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Simoni and T.V. Tscherbul; J. Chem. Phys. 123, (2005) 50314.
    26. ‘Benchmark rate constants by the hyperquantization algorithm. The F+H2 reaction for various potential energy surface: features of the enetrance channel and of the transition state and low temperature reactivity’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar and J. M. Lucas; Chem. Phys., 308, (2005) 237.
    27. ‘Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F+H2 reaction by the hyperquantization algorithm’. V. Aquilanti, S. Cavalli, A. Simoni, A. Aguilar, J. M. Lucas and D. De Fazio; J. Chem. Phys. 121, (2004) 11675.
    28. ‘Quantum stereodynamics of the F+H2 reaction by stereodirected S-matrix approach’. J. Aldegunde, J.M. Alvarino, D. De Fazio, S. Cavalli, G. Grossi and V. Aquilanti; Chem. Phys. 301, (2004) 251.
    29. ‘Reactivity enhanced by under barrier tunneling and resonances: the F + H2 –> HF + H reaction’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Gimenez and J. M. Lucas; Chem. Phys. Lett. 371, (2003) 504.
    30. ‘Orthogonal Polynomials of a Discrete Variable as expansion basis sets in quantum mechanics: the hyperquantization algorithm’. D. De Fazio, S. Cavalli and V. Aquilanti; Int. J. Quantum Chem. 93, (2003) 91.
    31. ‘Towards a low temperature chemistry: cold and ultracold collisions of atom and molecules’. V. Aquilanti, S. Cavalli, A. Simoni, A. Volpi and D. De Fazio; in Interaction of Cold Atoms and Molecules CCP6 Daresbury (2002) 77.
    32. ‘Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross sections for F + H2, including long-range and spin-orbit effects’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Gimenez and J. M. Lucas; Phys. Chem. Chem. Phys. 4, (2002) 401.
    33. ‘Theory of electronically non-adiabatic reactions: rotational, Coriolis, spin-orbit couplings and the hyperquantization algorithm’. V. Aquilanti, S. Cavalli, D. De Fazio and A. Volpi; Int. J. Quantum Chem. 85, (2001) 368.
    34. ‘Dynamics on reactive potential energy surfaces: Hyperspherical view and signatures of “quantum chaos”‘. G. Capecchi, D. De Fazio, G. Grossi, L. Peroncelli and N. Rahman; Mol. Phys. 99, (2001) 443.
    35. ‘The A+BC reaction by the hyperquantization algorithm: the symmetric hyperspherical representation for J>0′. V. Aquilanti, S. Cavalli, D. De Fazio and A. Volpi; Advances in Quantum Chemistry 39, (2001) 103.
    36. ‘Ab initio dynamics of the He + H2+ –> HeH+ + H reaction: a new potential energy surface and quantum mechanical cross-sections’. P. Palmieri, C. Puzzarini, V. Aquilanti, G.Capecchi, S. Cavalli, D. De Fazio, A. Aguilar, X. Gimenez and J.M. Lucas; Mol. Phys. 98, (2000) 1835.
    37. ‘The He + H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern’. V. Aquilanti, G.Capecchi, S. Cavalli, D. De Fazio, P. Palmieri, C. Puzzarini, A. Aguilar, X. Gimenez and J. M. Lucas; Chem. Phys. Lett. 318 (2000) 619.
    38. ‘State-to-state three-atom reactive scattering using Adiabatic Rotation Approximations’. D. De Fazio and J.F. Castillo; Phys. Chem. Chem. Phys. 1, (1999) 1165.
    39. ‘Probabilities for the F + H2 –> HF + H reaction by the Hypherquantization Algorithm: alternative sequential diagonalization schemes’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Gimenez and J. M. Lucas; Phys. Chem. Chem. Phys. 1, (1999) 1091.
    40. ‘Hypherquantization algorithm. II. Implementation for the F + H2 reaction dynamics including open-shell and spin-orbit interaction’. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, X. Gimenez and J. M. Lucas; J. Chem. Phys. 109, (1998) 3805.
    41. ‘Hypherquantization algorithm. I. Theory for triatomic systems’ V. Aquilanti, S. Cavalli, and D. De Fazio; J. Chem. Phys. 109, (1998) 3792-3804.
    42. ‘Hyperangular momentum: application to atomic and molecular science’. V. Aquilanti, S. Cavalli, C. Coletti, D. De Fazio, G. Grossi; in New Methods in Quantum Theory; C.A. Tsipis, et. al., Kluwer, (1996) 233.
    43. ‘Angular and Hyperangular momentum coupling coefficients as Hahn Polynomials’. V. Aquilanti, S. Cavalli, and D. De Fazio; J. Phys. Chem. 99 (1995) 15694.
    44. ‘A Semiclassical model of polarisation forces in atomic scattering: II Electron collisions with Neon and Argon’. F.A. Gianturco, K.T. Tang, J.P. Toennies, D. De Fazio, J.A. Rodriguez-Ruiz; Z. Phys. D 33,(1995) 27.
    45. ‘A Semiclassical model for polarization forces in collisions of electrons and positrons with helium atoms’. D. De Fazio, F.A. Gianturco, J.A. Rodriguez-Ruiz, K.T. Tang and J.P. Toennies; J. Phys. B: At. Mol. Opt. Phys. 27 (1994) 303.
    46. ‘Positron scattering from Kripton and Xenon’. F.A. Gianturco and D. De Fazio; Phys. Rev. A 50,(1994) 4819.
    47. ‘On parameter-free model for treating polarization forces in positron scattering processes’. F.A. Gianturco, D. De Fazio and J.A. Rodriguez-Ruiz; Hyperfine Interaction 89 (1994) 248.
    48. ‘The calculation of correlation forces in electron scattering from atoms and molecules’. F.A. Gianturco, D. De Fazio and J.A. Rodriguez-Ruiz; Anales De Fisica 90,3, (1994) 248

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