FPM3 - First Principles Modeling of Molecules and Materials

Prof. Orlando Crescenzi

Room 1N-40; phone +39-081674206; Email orlando.crescenzi@unina.it



Prof. Michele Pavone

Room 1N-41; phone +39-081674210; Email michele.pavone@unina.it;



Dr. Ana Belén Muñoz García

Room 1N-39; phone +39-081674202; Email anabelen.munozgarcia@unina.it;






The FPM3 scientific activity is devoted to the development, validation and application of computational modeling tools based on quantum mechanics (QM), mostly within the framework of Density Functional Theory (DFT). The aim of FPM3 is to provide reliable and accurate prediction of QM processes in complex chemical systems, from optical and magnetic spectroscopic properties to heterogeneous catalysis and energy conversion devices. The research topics that are currently under investigation include the following subjects:

• Theoretical prediction of structural and spectroscopic properties of organic molecules

• Ab initio modeling of organic and enzymatic reactions

• Electronic properties of nanostructured materials for energy conversion

• Photo-catalysis at heterogeneous functional interfaces

• Materials degradation in Cultural Heritage masterpieces

• Density Functional Embedding Theory for extended hybrid materials



Selected publications:

  • E Schiavo, C Latouche, V Barone, O Crescenzi, AB Muñoz-García, M Pavone Ab initio study of Cu-based delafossites as alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features Physical Chemistry Chemical Physics (2018) 20, 14082-14089
  • V Jehová González, AM Rodríguez, V León, J Frontiñan, JL García Fierro, M Duran, AB Muñoz-García, M Pavone, E Vázquez Sweet Graphene: Exfoliation of Graphite and Preparation of Glucose-Graphene Cocrystals through Mechanochemical Treatments Green Chemistry (2018) 20, 3581-3592
  • F Bella, AB Muñoz-García, G Meligrana, A Lamberti, M Destro, M Pavone, C Gerbaldi Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays: amorphous versus anatase TiO2 Nano Research (2017) 10, 2891-2903
  • AB Muñoz-García, M Pavone K-doped Sr2Fe1.5Mo0.5O6-δ predicted as a bifunctional catalyst for air electrodes in proton-conducting solid oxide electrochemical cells Journal of Materials Chemistry A (2017) 5, 12735-12739
  • AB Muñoz-García, M Tuccillo, M Pavone Computational design of cobalt-free mixed proton–electron conductors for solid oxide electrochemical cells Journal of Materials Chemistry A (2017) 5, 11825-11833
  • C Huang, AB Muñoz-García, M Pavone Effective scheme for partitioning covalent bonds in density-functional embedding theory: From molecules to extended covalent systems Journal of Chemical Physics (2016) 145, 244103
  • Y Saygili, M Söderberg, N Pellet, F Giordano, Y Cao, AB Muñoz-García, SM Zakeeruddin, N Vlachopoulos, M Pavone, G Boschloo, L Kavan, JE Moser, M Grätzel, A Hagfeldt, M Freitag Copper Bipyridyl Redox Mediators for Dye-Sensitized Solar Cells with High Photovoltage Journal of the American Chemical Society (2016) 138, 15087-15096
  • AM Rodríguez, AB Muñoz-García, O Crescenzi, E Vázquez, M Pavone Stability of melamine-exfoliated graphene in aqueous media: quantum-mechanical insights at the nanoscale Physical Chemistry Chemical Physics (2016) 18, 22203-22209
  • AB Muñoz-García, M Pavone First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A-Site Doped Sr2Fe1.5Mo0.5O6-δ Perovskite Chemistry of Materials (2016) 28, 490-500
  • AB Muñoz-García, A Massaro, M Pavone Ab initio study of PbCr(1-x)SxO4 solid solution: an inside look at Van Gogh Yellow degradation Chemical Science (2016) 7, 4197-4203
  • AB Muñoz-García, M Pavone Structure and energy level alignment at the dye-electrode interface in p-type DSSCs: new hints on the role of anchoring modes from ab initio calculations Physical Chemistry Chemical Physics (2015) 17, 12238-12246
  • AB Muñoz-García, AM Ritzmann, M Pavone, JA Keith, EA Carter Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics Accounts of Chemical Research (2014) 47, 3340-3348
  • P Manini, M Bietti, M Galeotti, M Salamone, O Lanzalunga, M Cecchini, S Reale, O Crescenzi, A Napolitano, F De Angelis, V Barone, M d'Ischia Characterization and Fate of Hydrogen-Bonded Free Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol ACS Omega (2018) 3, 3918-3927
  • M Alfieri, R Micillo, L Panzella, O Crescenzi, SL Oscurato, P Maddalena, A Napolitano, V Ball, M d'Ischia The structural Basis of Polydopamine Film Formation: Probing 5,6-Dihydroxyindole-Based Eumelanin Type Units and the Porphyrin Issue ACS Applied Materials & Interfaces (2018) 10, 7670-7680
  • R Micillo, L Panzella, M Iacomino, G Prampolini, I Cacelli, A Ferretti, O Crescenzi, K Koike, A Napolitano, M d'Ischia Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control Scientific Reports (2017) 7, 41532
  • L Leone, A Pezzella, O Crescenzi, A Napolitano, V Barone, M d'Ischia Trichocyanines, a Modular Red Hair-Inspired Platform for Dye-Based One-Time Pad Cryptography ChemistryOpen (2015) 4, 370-377
  • EA Prasetyanto, P Manini, A Napolitano, O Crescenzi, M d'Ischia, L De Cola Towards Eumelanin@Zeolite Hybrids: Pore Size-Controlled 5,6-Dihydroxyindole Polymerization Chemistry - A European Journal (2014) 20, 1597-1601