Luca Muccioli

Laboratoire de Chimie des Polymères Organiques (LCPO) and Institut des Sciences Moléculaires
University of Bordeaux
351 Cours de la libération, Building A12, 3rd floor East, office B4
33405 Talence (France)

E-mail: luca.muccioli at
luca.muccioli at
Phone: +33-(0)5-4000-6320

Personal data

  • born April 7, 1973 in Ravenna, Italy
  • nationality: Republic of San Marino
  • languages: Italian, English, French.

  • 1986-1992: High School Education, Liceo Scientifico G.R.Curbastro, Lugo (RA)
  • 1992-1998: Degree in Industrial Chemistry, University of Bologna (IT), thesis advisors: Prof. Riccardo Tarroni, Prof. Paolo Palmieri
  • 1999: predoctoral fellow in the group of Prof. Claudio Zannoni
  • 2000-2003: PhD in Chemistry, University of Bologna (IT), advisor: Prof. Claudio Zannoni
  • Jan 2005-Apr 2005: Visiting postdoc at the Laboratory for Chemistry of Novel Materials, Mons (BE)
  • 2003-2014: postdoctoral fellow in the group of Prof. Claudio Zannoni, Dipartimento di Chimica Industriale "Toso Montanari", university of Bologna (IT) (group webpage)
  • 2013-2014: principal investigator for the SAMSUNG GRO 2013 project "Bottom-up computational design of efficient blue emitting materials for OLEDs"
  • 2014-2017: Junior Chair (assistant professor) in "Theoretical modeling at the frontier between soft matter and organic electronics", AMADEus cluster of excellence, University of Bordeaux (FR)

  • Research Interests

  • Computer Simulations of Self Assembling Materials
  • Computer Simulations of Proteins and other Polymers
  • Computer Simulations of Organic Semiconductors
  • Charge and Energy Transport
  • Intermolecular Potentials
  • Molecular Modeling
  • Chirality and Solvation Effects
  • Molecular Dynamics and Monte Carlo Techniques
  • Scientific Programming in Fortran 90

  • Researcher ID : link
  • Google Scholar: link
  • Research Gate : link
  • Publons : link

  • Publications

    Articles & Reviews

    O. M. Roscioni, L. Muccioli, A. Mityashin, J. Cornil, C. Zannoni
    "Structural Characterization of Alkylsilane and Fluoroalkysilane Self-Assembled Monolayers on SiO2 by Molecular Dynamics Simulations"
    J. Phys. Chem. C, accepted, (2016)
    G. D'Avino, Y. Olivier, L. Muccioli, D. Beljonne
    "Charge separation and recombination at polymer-fullerene heterojunctions: delocalization and hybridization effects"
    J. Phys. Chem. Lett., 7, 546-540 (2016)
    G. D'Avino, Y. Olivier, L. Muccioli, D. Beljonne
    "Do charges delocalize over multiple molecules in fullerene derivatives?"
    J. Mater Chem. C, 4, 3747-3756 (2016)

    M. F. Palermo, L. Muccioli, C. Zannoni
    "Molecular organization in freely suspended nano-thick 8CB smectic films. An atomistic simulation."
    Phys. Chem. Chem. Phys., 17, 26149-26159 (2015)
    M. Moral, A. Garzón, Y. Olivier, L. Muccioli, J. C. Sancho-García, J. M. Granadino-Roldán, M. Fernández-Gómez
    "Bis(arylene-ethynylene)-s-Tetrazines: A Promising Family of n-Type Organic Semiconductors?"
    J. Phys. Chem. C, 119, 18945-18955 (2015)
    M. Moral, W.-J. Son, Y. Olivier, J. C. Sancho-García, L. Muccioli
    "Cost-effective force field tailored for solid-phase simulations of OLEDs materials"
    J. Chem. Theory Comput., 11, 3383-3392 (2015)
    A. C. J. Weber, E. Burnell, W. Meerts, C. A. de Lange, R. Y. Dong, L. Muccioli, A. Pizzirusso, C. Zannoni
    "Molecular dynamics and 1H NMR of n-hexane in liquid crystals"
    J. Chem. Phys., 143, 011103 (2015)
    G. D'Avino, L. Muccioli, C. Zannoni
    "From Chiral Islands to Smectic Layers: a Computational Journey across Sexithiophene Morphologies on C60"
    Adv. Funct. Mater., 25, 1985-1995 (2015)
    M. Moral, L. Muccioli, W.-J. Son, Y. Olivier, J. C. Sancho-García
    "Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character"
    J. Chem. Theory Comput., 11, 168-177 (2015)

    G. D'Avino, L. Muccioli, C. Zannoni, D. Beljonne, Z. G. Soos
    "Electronic polarization in organic crystals: a comparative study of induced dipoles and intramolecular charge redistribution schemes"
    J. Chem. Theory Comput., 10, 4959-4971 (2014)
    A. Mityashin, O. M. Roscioni, L. Muccioli, C. Zannoni, V. Geskin, J. Cornil, D. Janssen, S. Steudel, J. Genoe, P. Heremans
    "Multiscale Modelling of the Electrostatic Impact of Self-Assembled Monolayers used as Gate Dielectric Treatment in Organic Thin-Film Transistors"
    ACS Appl. Mater. Interfaces, 6, 15372-15378 (2014)
    F. Castet, G. D'Avino, L. Muccioli, J. Cornil, D. Beljonne
    "Charge Separation Energetics at Organic Heterojunctions: On the Role of Structural and Electrostatic Disorder"
    PhysChemChemPhys, 16, 20279-20290 (2014)
    Y. Olivier, L. Muccioli, C. Zannoni
    "Quinquephenyl: the simplest rigid rod-like nematic liquid crystal. Or is it? An atomistic simulation"
    ChemPhysChem, 15, 1345-1355 (2014)
    A. Pizzirusso, M. E. Di Pietro, G. De Luca, G. Celebre, M. Longeri, L. Muccioli, C. Zannoni
    "Order and conformation of biphenyl in cyanobiphenyl liquid crystals. A combined atomistic molecular dynamics and 1H-NMR study"
    ChemPhysChem, 15, 1356-1367 (2014)
    J. Idé, R. Méreau, L. Ducasse, F. Castet, H. Bock, Y. Olivier, J. Cornil, D. Beljonne, G. D'Avino, O. M. Roscioni, L. Muccioli, C. Zannoni
    "Charge dissociation at interfaces between discotic liquid crystals: the surprising role of column mismatch"
    J. Am. Chem. Soc., 136, 2911-2920 (2014)
    L. Muccioli, G. D'Avino, R. Berardi, S. Orlandi, A. Pizzirusso, M. Ricci, O. M. Roscioni, C. Zannoni
    "Supramolecular organization of functional organic materials in the bulk and at organic/organic interfaces. A modelling and computer simulation approach"
    Top. Curr. Chem., 352, 39-101 (2014)

    V. Lemaur, L. Muccioli, C. Zannoni, D. Beljonne, R. Lazzaroni, J. Cornil, Y. Olivier
    "On the supramolecular packing of high electron mobility naphthalene diimide copolymers: The perfect registry of asymmetric branched alkyl side chains"
    Macromolecules, 46, 8171-8178 (2013)
    O. M. Roscioni, L. Muccioli, R. G. Della Valle, A. Pizzirusso, M. Ricci, C. Zannoni
    "Predicting the anchoring of liquid crystals at a solid surface: 5-cyanobiphenyl on cristobalite and glassy silica surfaces of increasing roughness"
    Langmuir, 29, 8950-8958 (2013)
    G. D'Avino, S. Mothy, L. Muccioli, C. Zannoni, L. Wang, J. Cornil, D. Beljonne, F. Castet
    "Energetics of Electron-Hole Separation at P3HT/PCBM Heterojunctions"
    J. Phys. Chem. C, 117, 12981-12990 (2013)
    M. F. Palermo, A. Pizzirusso, L. Muccioli, C. Zannoni
    "An atomistic description of the nematic and smectic phases of 4-n-octyl-4' cyanobiphenyl (8CB)"
    J. Chem. Phys., 138, 204901 (2013)
    J. Cornil, S. Verlaak, N. G. Martinelli, A. Mityashin, Y. Olivier, T. Van Regemorter, G. D'Avino, L. Muccioli, C. Zannoni, F. Castet, D. Beljonne, P. Heremans
    "Exploring the Energy Landscape of the Charge Transport Levels in Organic Semiconductors at the Molecular Scale"
    Acc. Chem. Res., 46, 434-443 (2013)

    A. C. J. Weber, A. Pizzirusso, L. Muccioli, C. Zannoni, W. L. Meerts, C. A. de Lange, E. E. Burnell
    "Efficient analysis of highly complex Nuclear Magnetic Resonance spectra of flexible solutes in ordered liquids by using Molecular Dynamics"
    J. Chem. Phys., 136, 174506 (2012)
    A. Pizzirusso, M. B. Di Cicco, G. Tiberio, L. Muccioli, R. Berardi, C. Zannoni
    "Alignment of small organic solutes in a nematic solvent: the effect of electrostatic interactions"
    J. Phys. Chem. B, 116, 3760-3771 (2012)
    M. Lamarra, L. Muccioli, S. Orlandi, C. Zannoni
    "Temperature dependence of charge mobility in model discotic liquid crystals"
    PhysChemChemPhys, 14, 5368-5375 (2012)
    A. Pizzirusso, R. Berardi, L. Muccioli, M. Ricci, C. Zannoni
    "Predicting surface anchoring: molecular organization across a thin film of 5CB liquid crystal on silicon"
    Chem. Sci., 3, 573-579 (2012)

    P. Sukul, D. Asthana, P. Mukhopadhyay, D. Summa, L. Muccioli, C. Zannoni, D. Beljonne, A. Rowan, S. Malik
    "Assemblies of Perylene Diimide Derivatives with Melamine into Luminescent Hydrogels"
    Chem. Commun., 47, 11858-11860 (2011)
    L. Muccioli, G. D'Avino, C. Zannoni
    "Simulation of vapor-phase deposition and growth of a pentacene thin film on C60 (001)"
    Adv. Mater., 23, 4532-4536 (2011)
    T. A. Papadopoulos, L. Muccioli, S. Athanasopoulos, A. B. Walker, C. Zannoni, D. Beljonne
    "Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations"
    Chem. Sci., 2, 1025-1032 (2011)
    M. Gonidec, R. Biagi, V. Corradini, F. Moro, V. De Renzi, U. del Pennino, D. Summa, L. Muccioli, C. Zannoni, D. B. Amabilino, J. Veciana
    "Surface supramolecular organization of a terbium (III) double-decker complex on graphite and its single molecule magnet behavior"
    J. Am. Chem. Soc., 133, 6603-6612 (2011)
    D. Beljonne, J. Cornil, L. Muccioli, C. Zannoni, J.-L. Brédas, F. Castet
    "Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices"
    Chem. Mater., 23, 591-609 (2011)
    A. Pizzirusso, M. Savini, L. Muccioli, C. Zannoni
    "An atomistic simulation of the liquid-crystalline phases of sexithiophene"
    J. Mater. Chem., 21, 125-133 (2011)

    G. Tiberio, L. Muccioli, R. Berardi, C. Zannoni
    "How does the trans-cis photoisomerization of azobenzene take place in organic solvents?"
    ChemPhysChem, 11, 1018-1028 (2010)

    Y. Olivier, L. Muccioli, V. Lemaur, Y. H. Geerts, C. Zannoni, J. Cornil
    "Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks"
    J. Phys. Chem. B, 113, 14102-14111 (2009)
    S. Orlandi, L. Muccioli, M. Ricci, C. Zannoni
    "Self assembled fullerene walls in di-mesogenic-C60 materials"
    Soft Matter 5, 4484-4491 (2009)
    N. G. Martinelli, M. Savini, L. Muccioli, Y. Olivier, F. Castet, C. Zannoni and J. Cornil
    "Modeling polymer dielectrics/pentacene interfaces: on the role of electrostatic energy disorder on charge carrier mobility"
    Adv. Funct. Mater. 19, 3254-3261 (2009)
    O. Francescangeli, V. Stanic, S. I. Torgova, A. Strigazzi, N. Scaramuzza, C. Ferrero, I. P. Dolbnya, T. M. Weiss, R. Berardi, L. Muccioli, S. Orlandi, and C. Zannoni
    "Ferroelectric response and induced biaxiality in the nematic phase of bent-core mesogens"
    Adv. Funct. Mater. 19, 2592-2600 (2009)
    A. Pietropaolo, L. Muccioli, E. Rizzarelli, C. Zannoni
    "Conformational preferences of the full chicken prion protein in solution and its differences with respect to mammals"
    ChemPhysChem 10, 1500-1510 (2009)
    G. Tiberio, L. Muccioli, R. Berardi, C. Zannoni
    "Towards in silico liquid crystals. Realistic transition temperatures and physical properties for n-cyanobiphenyls via molecular dynamics simulations"
    ChemPhysChem 10, 125-136 (2009)

    R. Berardi, L. Muccioli, S. Orlandi, M. Ricci, C. Zannoni
    "Computer simulations of biaxial nematics"
    J. Phys.:Condens. Matter 20, 463101 (2008)
    A. Pietropaolo, L. Muccioli, C. Zannoni, D. La Mendola, G. Maccarone, G. Pappalardo, E. Rizzarelli
    "Unveiling the role of histidine and tyrosine residues on the conformation of the avian prion hexarepeat domain"
    J. Phys. Chem. B 112, 5182-5188 (2008)
    C. Bacchiocchi, E. Hennebicq, S. Orlandi, L. Muccioli, D. Beljonne, C. Zannoni
    "A reduced distributed monopole model for the efficient prediction of energy transfer in condensed phases"
    J. Phys. Chem. B 112, 1752-1760 (2008)
    R. Berardi, L. Muccioli, C. Zannoni
    "Field Response and Switching Times in Biaxial Nematics"
    J. Chem. Phys. 128, 024905 (2008)
    A. Pietropaolo, L. Muccioli, R. Berardi, C. Zannoni
    "A chirality index for investigating protein secondary structures and their time evolution"
    Proteins 70, 667-677 (2008)

    I. Miglioli, L. Muccioli, S. Orlandi, M. Ricci, R. Berardi, C. Zannoni
    "A computer simulation of model discotic dimers"
    Theor. Chem. Acc. 118, 203-210 (2007)
    A. Pietropaolo, L. Raiola, L. Muccioli, G. Tiberio, C. Zannoni, R. Fattorusso, C. Isernia, D. La Mendola, G. Pappalardo, E. Rizzarelli
    "An NMR and Molecular Dynamics investigation of the avian prion hexarepeat conformational features in solution"
    Chem. Phys. Lett. 442, 110-118 (2007)
    S. Orlandi, L. Muccioli, M. Ricci, R. Berardi, C. Zannoni
    "Core charge distribution and self assembly of columnar phases: the case of triphenylenes and azatriphenylenes"
    Chem. Cent. J. 1, 15 (2007)
    L. Muccioli, R. Berardi, S. Orlandi, M. Ricci, C. Zannoni
    "Molecular properties and stacking of 1-substituted hexa-alkoxy-triphenylenes"
    Theor. Chem. Acc. 117, 1085-1092 (2007)
    R. Berardi, A. Costantini, L. Muccioli, S. Orlandi, C. Zannoni
    "A computer simulation study of the formation of liquid crystal nanodroplets from a homogeneous solution"
    J. Chem. Phys. 126, 044905 (2007)

    L. Muccioli, C. Zannoni
    "A deformable Gay-Berne model for the simulation of liquid crystals and soft materials"
    Chem. Phys. Lett. 423, 1-6 (2006)

    D. Micheletti, L. Muccioli, R. Berardi, M. Ricci, C. Zannoni
    "Effect of nanoconfinement on liquid crystal polymer chains"
    J. Chem. Phys. 123, 224705 (2005)
    R. Berardi, G. Cainelli, P. Galletti, D. Giacomini, A. Gualandi, L. Muccioli, C. Zannoni
    "Can the pi-facial selectivity of solvation be predicted by atomistic simulation?"
    J. Am. Chem. Soc. 127, 10699-10706 (2005)

    R. Berardi, D. Micheletti, L. Muccioli, M. Ricci, C. Zannoni
    "A computer simulation study of the influence of a liquid crystal medium on polymerization"
    J. Chem. Phys. 121, 9123-9130 (2004)
    R. Berardi, L. Muccioli, S. Orlandi, M. Ricci, C. Zannoni
    "Mimicking electrostatic interactions with a set of effective charges. A genetic algorithm"
    Chem. Phys. Lett. 389, 373-378 (2004)
    R. Berardi, L. Muccioli, C. Zannoni
    "Can nematic transitions be predicted by atomistic simulations? A computational study of the odd-even effect"
    ChemPhysChem 5, 104-111 (2004)

    Other publications

    D. Beljonne, P. Brocorens, J. Cornil, R. Lazzaroni, N. G. Martinelli, A. Minoia, L. Muccioli, Y. Olivier, M. C. Ruiz-Delgado, C. Zannoni
    "Charge Transport in Organic Semiconductors: A Multiscale Modelling''
    in "Functional Supramolecular architectures for organic electronics and nanotechnology"
    Editors F. Cacialli, P. Samorì , Wiley-VCH, ISBN: 978-3-527-32611-2 (2010)
    [free pdf]
    Y. Olivier, L. Muccioli, C. Zannoni, J. Cornil
    "Charge transport in conjugated materials: from theoretical models to experimental systems"
    AIP Conf. Proc. 1046, 32 (2008)
    all publications are available in electronic format upon request

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    Last update: Jun 16, 2016

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