Luca Muccioli

Department of Industrial Chemistry "Toso Montanari"
University of Bologna
Viale Risorgimento 4, 40136 Bologna (Italy)

E-mail: luca.muccioli at
luca.muccioli at
luca.muccioli at
Phone: +39-051-2093742

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)
  • 2013-2014: principal investigator for the SAMSUNG GRO 2013 project "Bottom-up computational design of efficient blue emitting materials for OLEDs"
  • 2014-2016: Junior Chair in "Theoretical modeling at the frontier between soft matter and organic electronics", AMADEus cluster of excellence, University of Bordeaux (FR)
  • 2016: Habilitation à Diriger des Recherches, University of Bordeaux (FR)
  • 2016-2019: Assistant Professor (RTDB), University of Bologna (IT)
  • 2019- now: Associate Professor, University of Bologna (IT), SC2 Spectroscopy and Computational Chemistry Group

  • 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

  • Citation and Reviewing Indexes

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

  • Publications

    Articles & Reviews

    X. Jia, L. Soprani, G. Londi, S. M. Hosseini, F. Talnack, S. Mannsfeld, S. Shoaee, D. Neher, S. Reineke, L. Muccioli, G. D’Avino, K. Vandewal, D. Beljonne, D. Spoltore
    "Molecularly induced order promotes charge separation through delocalized charge transfer states at donor-acceptor heterojunctions"
    Mater. Horiz. 11, 173-183 (2024)
    G. Fanciullo, S. Orlandi, A. S. Klymchenko, L. Muccioli, I. Rivalta
    "Characterizing counterion-dependent aggregation of Rhodamine B by classical molecular dynamics simulations"
    Molecules 28, 4742 (2023)
    E. Lorini, L. Soprani, L. Muccioli
    "Cocrystal growth in organic semiconductor thin films: simulation of pentacene, perfluoropentacene, and their 1:1 blend deposited on graphite"
    Adv. Theory Simul. 2300080, (2023)
    F. Castet, C. Tonnelé, L. Muccioli, B. Champagne
    "Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: the Role of Dynamics"
    Acc. Chem. Res. 55, 3716-3726 (2022)
    A. van der Lee, M. Polentarutti, G. H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli
    "Temperature-dependent structural phase transition in rubrene single crystals: the missing piece from the charge mobility puzzle?"
    J. Phys. Chem. Lett. 13, 406-411 (2022)
    R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, C. Tonnelé, L. Muccioli, F. Castet, S. Swaraj, B. H. Lessard
    "Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors"
    J. Mater. Chem. C 10, 485-495 (2022)
    Q. Li, M. Chady, F. Castet, L. Muccioli, M.-A. Dourges, T. Toupance, Y. Nicolas
    "Direct triple annulations: a way to design large triazastarphenes with intertwined hexagonal packing"
    Org. Lett. 24, 344-348 (2022)
    L. Lescos, P. Beaujean, C. Tonnelé, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet
    "Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water"
    Phys. Chem. Chem. Phys. 23, 23643-23654 (2021)
    F. Segatta, M. Russo, D. R. Nascimento, D. Presti, A. Nenov, A. Bonvicini, A. Arcioni, S. Mukamel, M. Maiuri, L. Muccioli, N. Govind, G. Cerullo, M. Garavelli
    "Virtual ultrafast spectroscopy meets experiments: the case of perylene bisimide dye"
    J. Chem. Theory Comput. 17, 7134-7145 (2021)
    S. Hoyas, O. M. Roscioni, C. Tonneaux, P. Gerbaux, J. Cornil, L. Muccioli
    "Peptoids as Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations"
    Biomacromolecules 22, 2573-2581 (2021)
    R. Cranston, M. C. Vebber, N. Rice, C. Tonnelé, F. Castet, L. Muccioli, J. Brusso, B. H. Lessard
    "N-type Solution-Processed Tin versus Silicon Phthalocyanines: Comparison of Performance in Thin Film Transistors and in Organic Photovoltaics"
    ACS Appl. Electron. Mater. 3, 1873-1885 (2021)
    A. De Nicola, A. Correa, A. Giunchi, L. Muccioli, G. D'Avino, J. Kido, G. Milano
    "Bidimensional H-Bond Network Promotes Structural Order and Electron Transport in BPyMPs Molecular Semiconductors"
    Adv. Theory Simul. 2000302, (2021)
    R. Cranston, M. C. Vebber, J. F. Berbigier, N. Rice, C. Tonnelé, Z. Comeau, N. T. Boileau, J. Brusso, A. J. Shuhendler, F. Castet, L. Muccioli, T. L. Kelly, B. H. Lessard
    "Thin-film engineering of solution processable n-type silicon phthalocyanines for organic thin-film transistors"
    ACS Appl. Mater. Interfaces 13, 1008-1020 (2021)
    B. King, O. A. Melville, N. A. Rice, S. Kashani, C. Tonnelé, H. Raboui, S. Swaraj, K Lochhead, T. M. Grant, T. McAfee, T. P. Bender, H. Ade, F. Castet, L. Muccioli, B. H. Lessard
    "Silicon phthalocyanines for N-type organic thin-film transistors: development of structure-property relationships"
    ACS Appl. Electron. Mater. 3, 325-336 (2021)
    G. Londi, S.-U.-Z. Khan, L. Muccioli, G. D'Avino, B. P. Rand, D. Beljonne
    "Fate of Low-Lying Charge-Transfer Excited States in a donor:Acceptor Blend with Large Energy Offset"
    J. Phys. Chem. Lett. 11, 10219-10226 (2020)
    Y. Dong, V. C. Nikolis, F. Talnack, Y.-C. Chin, J. Benduhn, G. Londi, J, Kublitski, X. Zheng, S. C. B. Mannsfeld, D. Spoltore, L. Muccioli, J. Li, X. Blase, D. Beljonne, J.-S. Kim, A. A. Bakulin, G. D'Avino, J. R. Durrant, K. Vandewal
    "Orientation Dependent Molecular Electrostatics Drives Efficient Charge Generation in Homojunction Organic Solar Cells"
    Nat. Commun. 11, 4617 (2020)
    C. Fu, J. Mikšátko, L. Assies, V. Vrkoslav, S. Orlandi, M. Kalbáč, P. Kovaříček, X. Zeng, B. Zhou, L. Muccioli, D. F. Perepichka, E. Orgiu
    "Surface-confined macrocyclization via dynamic covalent chemistry"
    ACS Nano 14, 2956-2965 (2020)
    S. Chiodini, G. D'Avino, L. Muccioli, L. Bartolini, D. Gentili, S. Toffanin, C. Albonetti
    "Self-organization of complete organic monolayers via sequential post-deposition annealing"
    Prog. Org. Coat. 138, 105408 (2020)
    A. Baggioli, M. Casalegno, G. Raos, L. Muccioli, S. Orlandi, C. Zannoni
    "An atomistic simulation of phase transitions and charge mobility for the organic semiconductor Ph-BTBT-C10"
    Chem. Mater. 31, 7092-7103 (2019)
    S.-U.-Z. Khan, G. Londi, X. Liu, M. Fusella, G. D'Avino, L. Muccioli, A. N. Brigeman, B. Niesen, T. C.-J. Yang, Y. Olivier, J. Dull, N. C. Giebink, D. Beljonne, B. P. Rand
    "Multiple Charge Transfer States in Donor-Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets"
    Chem. Mater. 31, 6808-6817 (2019)
    C. Tonnelé, B. Champagne, L. Muccioli, F. Castet
    "Nonlinear Optical Contrast in Azobenzene-Based Self-assembled Monolayers"
    Chem. Mater. 31, 6759-6796 (2019)
    T. Grant, N. Rice, L. Muccioli, F. Castet, B. Lessard
    "Solution-Processable N-Type Tin Phthalocyanines in Organic Thin Film Transistors and as Ternary Additives in Organic Photovoltaics"
    ACS Appl. Electron. Mater. 1, 494-504 (2019)
    C. Tonnelé, A. Pershin, S. M. Gali, A. Lherbier, J.-C. Charlier, F. Castet, L. Muccioli, D. Beljonne
    "Atomistic Simulations of Charge Transport in Photoswitchable Organic-Graphene Hybrids"
    J. Phys. Mater. 2, 035001 (2019)
    S. M. Gali, C. Quarti, Y. Olivier, J. Cornil, L. Truflandier, F. Castet, L. Muccioli, D. Beljonne
    "Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors"
    J. Mater. Chem. C 7, 4382-4391 (2019)
    A. Pérez-Guardiola, A. J. Pérez-Jiménez, L. Muccioli, J. C. Sancho-García
    "Structure and Charge Transport Properties of CycloParaPhenylene monolayers on Graphite"
    Adv. Mater. Interfaces, 1801948 (2019)
    A. Pershin, D. Hall, V. Lemaur, J. C. Sancho-García, L. Muccioli, E. Zysman-Colman, D. Beljonne, Y. Olivier
    "Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules"
    Nat. Commun. 10, 597 (2019)
    O. M. Roscioni, G. D'Avino, L. Muccioli, C. Zannoni
    "Pentacene crystal growth on silica and layer-dependent step-edge barrier from atomistic simulations"
    J. Phys. Chem. Lett. 9, 6900-6906 (2018)
    M. J. Pereira, M. Matta, L. Hirsch, I. Dufour, A. L. Briseno, S. M. Gali, Y. Olivier, L. Muccioli, A. Crosby, C, Ayela, G. Wantz
    "Application of rubrene air-gap transistors as sensitive MEMS physical sensors"
    ACS Appl. Mater. Interfaces 10, 41570-41577 (2018)
    C. Tonnelé, B. Champagne, L. Muccioli, F. Castet
    "Second-order Nonlinear Optical Properties of Stenhouse Photoswitches: Insights from Density Functional Theory"
    Phys. Chem. Chem. Phys. 20, 27658-27667 (2018)
    K. Pielak, C. Tonnelé, L. Sanguinet, E. Cariati, S. Righetto, L. Muccioli, F. Castet, B. Champagne
    "Dynamical behavior and second harmonic generation responses in acido-triggered molecular switches"
    J. Phys. Chem. C. 122, 26160-26168 (2018)
    S. Orlandi, L. Muccioli, R. Berardi
    "From rod-like to disc-like Gay-Berne biaxial nematics and back"
    Liq. Cryst. 45, 2400-2415 (2018)
    Y. Olivier, J. C. Sancho-García, L. Muccioli, G. D'Avino, D. Beljonne
    "Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead"
    J. Phys. Chem. Lett. 9, 6149-6163 (2018)
    M. Y. Wong, S. Krotkus, G. Copley, W. Li, C. Murawski, D. Hall, G. J. Hedley, M. Jaricot, D. B. Cordes, A. M. Z. Slawin,
    Y. Olivier, D. Beljonne, L. Muccioli, M. Moral, J. C. Sancho-García, M. C. Gather, I. D. W. Samuel, E. Zysman-Colman
    "Deep Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters For Organic Light-Emitting Diodes"
    ACS Appl. Mater. Interfaces 10, 33360-33372 (2018)
    C. Tonnelé, K. Pielak, J. Deviers, L. Muccioli, B. Champagne, F. Castet
    "Nonlinear Optical Responses Of Self-Assembled Monolayers Functionalized With Indolino-Oxazolidine Photoswitches"
    Phys. Chem. Chem. Phys. 20, 21590-21597 (2018)
    S. M. Gali, M. Matta, B. Lessard, F. Castet, L. Muccioli
    "Ambipolarity and Dimensionality of Charge Transport in Crystalline Group 14 Phthalocyanines: A Computational Study"
    J. Phys. Chem. C 122, 2554-2563 (2018)
    C. Graham, M. Moral, L. Muccioli, Y. Olivier, A. J. Pérez-Jiménez, J. C. Sancho-García
    "N-doped Cycloparaphenylenes: Tuning Electronic Properties for Applications in Thermally Activated Delayed Fluorescence"
    Int. J. Quantum Chem. 118, e25562 (2018)
    M. Matta, M. J. Pereira, S. M. Gali, D. Thuau, Y. Olivier, A. Briseno, I. Dufour, C. Ayela, G. Wantz, L. Muccioli
    "Unusual Electromechanical Response in Rubrene Single Crystals"
    Mater. Horiz. 5, 41-50 (2018)
    Y. Olivier, B. Yurash, L. Muccioli, G. D'Avino, O. Mikhnenko, J. C. Sancho-García, C. Adachi, T.-Q. Nguyen and D. Beljonne
    "Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence"
    Phys. Rev. Mater. 1, 075602 (2017)
    S. M. Gali, G. D'Avino, P. Aurel, G. Han, Y. Yi, T. Papadopoulos, V. Coropceanu, J.-L. Brédas, G. Hadziioannou, C. Zannoni, L. Muccioli
    "Energetic fluctuations in amorphous semiconducting polymers: impact on charge-carrier mobility"
    J. Chem. Phys. 147, 134904 (2017)
    A. Méndez-Ardoy, N. Markandeya, X. Li, Y.-T. Tsai, G. Pecastaings, T. Buffeteau, V. Maurizot, L. Muccioli, F. Castet, I. Huc, D. M. Bassani
    "Multi-dimensional charge transport in supramolecular helical foldamer assemblies"
    Chem. Sci. 8, 7251-7257 (2017)
    R. Álvarez-Asencio, M. Matta, L. Muccioli, S. J. Yoon, S. Varghese, S. Y. Park, J. S. Moreno-Ramírez, J. Gierschner, E. Gnecco, C. M. Pina
    "Molecular-scale shear response of the organic semiconductor β-DBDCS (100) surface"
    Phys. Rev. B 96, 115422 (2017)
    M. F. Palermo, F. Bazzanini, L. Muccioli, C. Zannoni
    "Is the alignment of nematics on a polymer slab always along the rubbing direction? A molecular dynamics study"
    Liq. Cryst. 44, 1764-1774 (2017)
    G. Garbay, L. Muccioli, E. Pavlopoulou, A. Hanifa, G. Hadziioannou, C. Brochon, E. Cloutet
    "Carbazole-based π-conjugated polyazomethines: effects of catenation and comonomer insertion on optoelectronic features"
    Polymer 119, 274-284 (2017)
    O. M. Roscioni, L. Muccioli, C. Zannoni
    "Predicting the Conditions for Homeotropic Anchoring of Liquid Crystals at a Soft Surface. 5CB on Alkylsilane Self-Assembled Monolayers"
    ACS Appl. Mater. Interfaces 9, 11993-12002 (2017)
    Y. Olivier, M. Moral, L. Muccioli, J. C. Sancho-García
    "Dynamic nature of excited states of donor-acceptor TADF materials for OLEDs: how theory can reveal structure-property relationships"
    J. Mater. Chem. C 5, 5718-5729 (2017)

    G. D'Avino, L. Muccioli, F. Castet, C. Poelking, D. Andrienko, Z. G. Soos, J. Cornil, D. Beljonne
    "Electrostatic phenomena in organic semiconductors: Fundamentals and implications for photovoltaics"
    J. Phys.:Condens. Matter 28, 433002 (2016)
    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 120, 14652-14662 (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)
    all publications are available in electronic format upon request


    • Curriculum Vitae [PDF].

    Last update: Jan 13, 2024
    "And every time I try to pick it up like falling sand
    As fast as I pick it up
    It runs away through my clutching hands
    But there's nothing else I can really do"
    [The Cure]