Foto del docente

Fabrizia Negri

Professoressa ordinaria

Dipartimento di Chimica "Giacomo Ciamician"

Settore scientifico disciplinare: CHIM/02 CHIMICA FISICA

Coordinatrice del Corso di Laurea in Chimica e chimica dei materiali

Pubblicazioni


  • C. Cappuccino, S. Canola, G. Montanari, S. Gabriel Lopez, S. Toffanin, M. Melucci, F. Negri, L. Maini "One molecule, four colors, discovering the polymorphs of a thieno(bis)imide ended oligomer" Cryst. Growth Des., 19, (2019), 2594-2603 3 DOI: 10.1021/acs.cgd.8b01712 [http://dx.doi.org/10.1021/acs.cgd.8b01712]
  • S. Medina, S. Canola, W. Zeng, F. J. Ramírez, J. L. Zafra, F. Negri, J. Wu and J. Casado Cordón, " ong Rylene Nanoribbons Express Polyacetylene-like Signatures on Their Edges", Phys. Chem. Chem. Phys., 21, (2019) 7281-7288 DOI: 10.1039/C9CP00679F [http://dx.doi.org/10.1039/C9CP00679F] [http://dx.doi.org/10.1039/C9CP00679F]
  • S. Canola, L. Mardegan, G. Bergamini, M. Villa, A. Acocella, M. Zangoli, L. Ravotto, S. A. Vinogradov, F. Di Maria, P. Ceroni, F. Negri, "One- and two-photon absorption properties of quadrupolar thiophene-based dyes with acceptors of varying strength", Photochem. Photobiol. Sci., 2019, DOI: 10.1039/C9PP00006B [https://dx.doi.org/10.1039/c9pp00006b]
  • S. Canola, C. Graham, A. J. Pérez-Jiménez, J.C. Sancho-García, F. Negri "Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives", Phys. Chem. Chem. Phys., 21 (2019), 2057-2068 DOI: 10.1039/c8cp06727a [http://dx.doi.org/10.1039/c8cp06727a]
  • S. Canola, J. Casado, F. Negri, "The double exciton state of conjugated chromophores with strong diradical character: insights from TDDFT calculations", Phys. Chem. Chem. Phys., 20 (2018), 24227-24238 DOI: 10.1039/c8cp04008g [http://dx.doi.org/10.1039/c8cp04008g]
  • L. Bruschi, G. Mistura, F. Negri, B. Coasne, Y. Mayameie, W. Lee "Adsorption on alumina nanopores with conical shape", Nanoscale, 10 (2018),18300-18305, DOI: 10.1039/c8nr06265j [http://dx.doi.org/10.1039/c8nr06265j]
  • W. Liu, S. Canola, A. Köhn, B. Engels, F. Negri, R. F. Fink "A Model Hamiltonian Tuned Toward High Level Ab Initio Calculations to Describe the Character of Excitonic States in Perylenebisimide Aggregates", J. Comp. Chem., 39 (2018), 1979-1989, DOI:10.1002/jcc.25374 [http://dx.doi.org/10.1002/jcc.25374]
  • R. C. González-Cano, S. Di Motta, X. Zhu, J. T. López Navarrete, H. Tsuji, E. Nakamura, F. Negri, J. Casado Cordón, "Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties", J. Phys. Chem. C, 121 (2017), 23141–23148,DOI: http://dx.doi.org/10.1021/acs.jpcc.7b08011
  • M. Marchini, M. Baroncini, G. Bergamini, P. Ceroni, M. D’Angelantonio, P. Franchi, M. Lucarini, F. Negri, T. Szreder, M. Venturi, "Hierarchical growth of supramolecular structures driven by pimerization of tetrahedrally arranged bipyridinium units", Chem. Eur. J., 23, (2017) 6380-6390, DOI: http://dx.doi.org/10.1002/chem.201700137
  • L. Ravotto, Q. Chen, Y. Ma, S. A. Vinogradov, M. Locritani, G. Bergamini, F. Negri, Y. Yu, B. A. Korgel, P. Ceroni, "Bright Long-Lived Luminescence of Silicon Nanocrystals Sensitized by Two-Photon Absorbing Antenna", Chem, 2, (2017) 550-560. DOI: http://dx.doi.org/10.1016/j.chempr.2017.02.007
  • S. Canola, C. Pecoraro, F. Negri, " Modeling p-type charge transport in thienoacene analogs of pentacene", Theor. Chem. Acc., 135, (2016) 33. DOI: http://dx.doi.org/10.1007/s00214-015-1757-9
  • S. Canola, C. Pecoraro, F. Negri, " Dimer and Cluster Approach for the Evaluation of Electronic Couplings Governing Chargé Transport: Application to two Pentacene Polymorphs", Chem. Phys., 478, (2016), 130-138, (2016) DOI: http://dx.doi.org/10.1016/j.chemphys.2016.04.004
  • S. Canola, F. Negri, " Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT", J. Phys. Chem. C, 119, (2015) 11499-11505. DOI: 10.1021/acs.jpcc.5b02713. http://dx.doi.org/10.1021/acs.jpcc.5b02713
  • G. Valenti, A. Fiorani, S. Di Motta, G. Bergamini, M. Gingras, P. Ceroni, F. Negri, F. Paolucci, M. Marcaccio, "Molecular Size and Electronic Structure Combined Effects on the Electrogenerated Chemiluminescence of Sulfurated Pyrene-Cored Dendrimers", Chem. Eur. J., 21, (2015) 2936-2947. DOI:10.1002/chem.201404230.  http://dx.doi.org/10.1002/chem.201404230
  • S. Canola, F. Negri, "Anisotropy of the n-type charge transport and Thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation", Phys. Chem. Chem. Phys., 16, (2014) 21550-21558. DOI: 10.1039/c4cp03231d. http://dx.doi.org/10.1039/c4cp03231d
  • G. Bergamini, A. Fermi, M. Marchini, M. Locritani, A. Credi, M. Venturi, F. Negri, P. Ceroni, M. Baroncini, "A Highly Luminescent Tetramer from a Weakly Emitting Monomer: Acid- and Redox-Controlled Multiple Complexation by Cucurbit[7]uril", Chem. Europ. J., 20, (2014) 7054-7060. DOI: 10.1002/chem.201400375. http://dx.doi.org/10.1002/chem.201400375
  • M. E. Gallina, G. Bergamini, S. Di Motta, J. Sakamoto, F. Negri, P. Ceroni, "Luminescent multi-terpyridine ligands: towards 2D polymer formation in solution", Photochem. Photobiol. Sci., 13, (2014) 997-1004, DOI: 10.1039/c4pp00056k.   http://dx.doi.org/10.1039/C4PP00056K
  • S. d'Agostino, F. Grepioni, D. Braga, D. Moreschi, V. Fattori, F. Delchiaro, S. Di Motta, F. Negri, "Exciton coupling in molecular salts of 2-(1,8-naphthalimido)ethanoic acid and cyclic amines: modulation of the solid-state luminescence", CrysEngComm, 15, (2013) 10470-10480, DOI: 10.1039/C3CE41651H.   http://dx.doi.org/10.1039/C3CE41651H
  • G. Bergamini, A. Fermi, C. Botta, U. Giovanella, S. Di Motta, F. Negri, R. Peresutti, M. Gingras, P. Ceroni, "A persulfurated benzene molecule exhibits outstanding phosphorescence in rigid environments: from computational study to organic nanocrystals and OLED applications", J. Mat. Chem. C, 1, (2013) 2717-2724, DOI: 10.1039/C3TC00878A.   http://dx.doi.org/10.1039/C3TC00878A
  • S. Di Motta, T. Avellini, S. Silvi, M. Venturi, X. Ma, H. Tian, A. Credi, F. Negri, "Photophysical Properties and Conformational Effects on the Circular Dichroism of an Azobenzene-Cyclodextrin [1]Rotaxane and Its Molecular Components", Chem. Eur. J., 19, (2013) 3131-3138, DOI:10.1002/chem.201203676. http://dx.doi.org/10.1002/chem.201203676
  • Y. Li, C. Wang, C. Li, S. Di Motta, F. Negri, Z. Wang, "Synthesis and Properties of Ethylene-Annulated Di(perylene diimides)", Org. Lett., 14, (2012) 5278-5281, DOI: 10.1021/ol302434y. http://dx.doi.org/10.1021/ol302434y
  • Y. Li, W. Xu, F. Negri, S. Di Motta, D. Zhu,  Z. Wang, "Core-extended Rylene Dyes via Thiophene Annulation", Chem. Comm., 48, (2012) 8204-8206, DOI: 10.1039/c2cc33529h.   http://dx.doi.org/10.1039/c2cc33529h
  • W. Yue, A. Lv, J. Gao, W. Jiang, L. Hao, C. Li, Y. Li, L. E. Polander, S. Barlow, W. Hu, S. Di Motta, F. Negri, S. R. Marder, Z. Wang, "Hybrid Rylene Arrays via Combination of Stille Coupling and C-H Transformation as High Performance Electron Transport Materials", J. Am. Chem. Soc, 134, (2012), 5770-5773.  http://dx.doi.org/10.1021/ja301184r
  • W. Jiang, C. Xiao, L. Hao, Z. Wang, H. Ceymann, C. Lambert, S. Di Motta, F. Negri, " Localization/Delocalization of Charges in Bay-Linked Perylene Bisimides",  Chem. Eur. J., 18 (2012), 6764-6775, DOI: 10.1002/chem.201103954. http://dx.doi.org/10.1002/chem.201103954
  • W. Yue , J. Gao , Y. Li , W. Jiang, S. Di Motta, F. Negri, Z. Wang, "One-pot Synthesis of Stable NIR tetracene Diimides via Double cross-Coupling",  J. Am. Chem. Soc,  133, (2011) 18054-18057.
  • S. Di Motta, M. Siracusa, F. Negri, "Structural and Thermal Effects on the Charge Transport of Core-Twisted Chlorinated Perylene Bisimide Semiconductors",  J. Phys. Chem. C, 115, (2011) 20754-20764.
  • Y. Wang, S. Di Motta, F. Negri, R. Friedlein, "Effect of Oxygen on the Electronic Structure of Highly-Crystalline Picene Films",  J. Am. Chem. Soc.,  133, (2011) 10054-10057.
  • C. Castiglioni, A. Milani, D. Fazzi, F. Negri, "Modulation of the electronic structure of polyconjugated organic molecules by geometry relaxation: A discussion based on local Raman parameters", J. Mol. Struct., 993, (2011) 26-37.
  • S. Di Motta, F. Negri, D. Fazzi, C. Castiglioni, E. V. Canesi, "Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State", J. Phys. Chem. Lett., 1 , (2010) 3334-3339.
  • D. Fazzi, E. V. Canesi,F. Negri,C. Bertarelli, C.Castiglioni, "Biradicaloid Character of Thiophene-Based Heterophenoquinones: The Role of Electron-Phonon Coupling", ChemPhysChem, 11, (2010), 3685-3695.

  • Y. Zhen, W. Yue, Y. Li, W. Jiang, S. Di Motta, E. Di Donato, F. Negri, S. Ye, Z. Wang, "Chiral nanoribbons based on doubly-linked oligo-perylene bisimides, Chem. Comm., 46, (2010) 6078-6080.

  • E. Di Donato, R. P. Fornari, S. Di Motta, Y. Li, Z. Wang, F. Negri, "n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors", J. Phys. Chem. B, 114, (2010) 5327-5334.
  • Y. Li, J. Gao, S. Di Motta, F. Negri, Z. Wang, "Tri-N-annulated Hexarylene: an Approach to Well-defined Graphene Nanoribbons with large Dipoles", J. Am. Chem. Soc., 132, (2010), 4208-4213.
  • D. Fazzi, C. Castiglioni, F. Negri, "Resistive memories based on Rose Bengal and related xanthene derivatives: insights from modeling charge transport properties", Phys. Chem. Chem. Phys., 12, (2010) 1600-1609.
  • D. Fazzi, E. V. Canesi, C. Bertarelli, C. Castiglioni, F. Negri, G. Zerbi, "Raman spectroscopic characterization of a thiophene based active material for resistive organic nonvolatile memories", J. Raman. Spectr., 41, (2010), 406-413.
  • I. Conti, E. Di Donato, F. Negri, G. Orlandi, "Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine", J. Phys. Chem. A, 113, (2009) 15265-15275.
  • H. Qian, W. Yue, Y. Zhen, S. Di Motta, E. Di Donato, F. Negri, J. Qu, W. Xu, D. Zhu, Z. Wang, " Heterocyclic Annelated Di(perylene bisimide): Constructing Bowl-shaped Perylene Bisimides by the Combination of Steric Congestion and Ring Strain ", J. Org. Chem., 74 (2009) 6275-6282.
  • E. Di Donato, D. Vanzo, M. Semeraro, A. Credi, F. Negri, " Tuning fluorescence lifetimes through changes in Herzberg-Teller activities: the case of triphenylene and its hexamethoxy-substituted derivative", J. Phys. Chem. A., 113, (2009), 6504-6510.
  • S. Di Motta, E. Di Donato, F. Negri, G. Orlandi, D. Fazzi, C. Castiglioni, " Resistive molecular memories: influence of molecular parameters on the electrical bistability", J. Am. Chem. Soc., 131 , (2009), 6591-6598 .
  • H. Qian, F. Negri, C. Wang, Z. Wang, " Fully Conjugated Tri(perylene bisimides) : An Approach to the Construction of n-Type Graphene Nanoribbons", J. Am. Chem. Soc., 130, (2008), 17970-17976.
  • D. Fazzi, C. Castiglioni, F. Negri, C. Bertarelli, A. Famulari, S. V. Meille, G. Zerbi, "Structure and Electrical Bistability of a New Class of Diphenyl-Bithiophenes: a Combined Theoretical and Experimental Study", J. Phys. Chem. C, 112, (2008), 18628-18637.
  • P. Carbone, F. Negri, F. Muller-Plathe, " A Coarse-Grained Model for Polyphenylene Dendrimers: Switching and Backfolding of Planar Three-Fold Core Dendrimers", Macromol., 40, (2007), 7044-7055.
  • E. Emanuele , F. Negri, G. Orlandi, " Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns", Inorg. Chim. Acta, 360, (2007) 1052-1062.
  • P. Altoe', F. Bernardi, I. Conti, M. Garavelli, F. Negri, G. Orlandi, "Light driven molecular switches: exploring and tuning their photophysical and photochemical properties", Theor. Chem. Acc., 117, (2007), 1041-1059.
  • F. Negri , N. Saendig, "Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials", Theor . Chem. Acc., 118, (2007), 149-163.
  • E. Bassotti, P. Carbone, A. Credi, M. Di Stefano, S. Masiero, F. Negri, G. Orlandi, G. P. Spada, "Effect of Strain on the Photo isomerization and Stability of a Congested Azobenzenophane: a Combined Experimental and Computational Study", J. Phys. Chem. A., 110, (2006) 12385-12394.
  • I. Kuritka, F. Negri, G. Brancolini , C. Suess, W. R. Salaneck, R. Friedlein, "Lithium-intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum-chemical calculations", J. Phys. Chem. B., 110, (2006), 19023-19030 .
  • P. Carbone, A. Calabretta, M. Di Stefano, F. Negri, K. Muellen, "Shape persistence and bistability of threefold core polyphenylene dendrimers: a molecular dynamics study", J. Phys. Chem. A., 110 , (2006), 2214-2224.
  • E. Emanuele, F. Negri and G. Orlandi, "Reminiscence of benzene in the spectroscopy of 1,3 benzodioxole: a computational study", Chem. Phys., 321, (2006), 75-85.
  • A. Migani, P. L. Gentili, F. Negri, M. Olivucci, A. Romani, G. Favaro, R. S. Becker, "The ring opening reaction of chromenes: a photochemical mode-dependent transformation", J. Phys. Chem. A., 109, (2005), 8684-8692.
  • F. Negri , G. Brancolini, "UPS spectra of lithium doped carbon nanostructures: quantum-chemical simulations", Fuller. Nanotub. Car. N., 13, (2005) 41-44.
  • M. Di Stefano, F. Negri, P. Carbone, K. Muellen, "Oxidative cyclodehydrogenation reaction for the design of extended 2D and 3D carbon nanostructures:a theoretical study", Chem. Phys., 314, (2005) 85-99.
  • P. Altoe', F. Bernardi, M. Garavelli, G. Orlandi, F. Negri, "Solvent Effects on the Vibrational Activity and Photodynamics of the Green Fluorescent Protein Chromophore: a Quantum-Chemical Study", J. Am. Chem. Soc., 127, (2005) 3952-3963.
  • E. Emanuele, F. Negri, G. Orlandi, "Computed electronic and vibrational spectra of the most stable isomers of C48N12 azafullerene", Chem. Phys., 306, (2004) 315-324.
  • Z. Wang,  Z. Tomovic, M. Kastler, R. Pretsch, F. Negri, V. Enkelmann, K. Muellen, ''Graphitic Molecules with Partial "Zig-Zag" Periphery.'', J. Am. Chem. Soc., 126, (2004) 7794-7795.
  • M. Di Stefano, M. Rosi, A. Sgamellotti, F. Negri, "Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface", Chem. Phys., 302, (2004) 295-308.
  • Z. Wang, V. Enkelmann, F. Negri, K. Muellen, "Rational design of helical columnar packing in single crystals.", Angew. Chem. Int. Eng. Ed., 43, (2004) 1972-1975.
  • F. Cisnetti, R. Ballardini, A. Credi, M. T. Gandolfi, S. Masiero, F. Negri, S. Pieraccini, G. P. Spada, ''Photochemical and electronic properties of conjugated bis(azo) compounds: an experimental and computational study'', Chem. Eur. J., 10, (2004) 2011-2021.
  • E. Di Donato, M. Tommasini, G. Fustella, L. Brambilla, C. Castiglioni, G. Zerbi, C. D. Simpson, K. Muellen, F. Negri, ''Wavelength-dependent Raman activity of D2h symmetry Polycyclic Aromatic Hydrocarbons in the D-band and acoustic phonon regions.'', Chem. Phys., 301, (2004) 81-93.
  • E. Martin Navarro, F. Negri, M. Olivucci, "Origin, Nature and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the CASPT2//CASSCF resolution.", J. Am. Chem. Soc., 126, (2004) 5452-5464.
  • G. Brancolini, F. Negri, ''Quantum chemical modeling of Infrared and Raman activities in lithium-doped amorphous carbon nanostructures: hexa-peri-hexabenzocoronene as a model for hydrogen-rich carbon materials.'', Carbon, 42, (2004) 1001-1005.
  • F. Negri , E. Di Donato, M. Tommasini, C. Castiglioni, G. Zerbi, K. Muellen, "Resonance Raman contribution to the D band of carbon materials:modelling defects with quantum-chemistry", J. Chem. Phys., 120, (2004) 11889-11900.
  • C. Castiglioni, E. Di Donato, M. Tommasini, F. Negri, G. Zerbi, "Multi-wavelength Raman response of disordered graphitic materials: models and simulations", Synth. Met., 139, (2003), 885-888.
  • F. Negri , C. Castiglioni, M. Tommasini, G. Zerbi, ``A Computational Study of the Raman Spectra of Large Polycyclic Aromatic Hydrocarbons: Toward Molecularly Defined Subunits of Graphite.'', J. Phys. Chem. A, 106, (2002), 3306-3317.
  • G. Orlandi, F. Negri, ``Electronic states and transitions in C60 and C70 fullerenes.'', Photochem. Photobiol. Sci. 1, (2002) 289-308.
  • F. Negri , E. Emanuele, A. Calabretta, "Modeling gas diffusion and gas storage in amorphous aggregates of large polyconjugated molecules", J. Comp. Meth. Sci. Eng., 2, (2002), 441-450.
  • M. G. Giuffreda, F. Negri, G. Orlandi, ``Quantum-chemical modeling and analysis of the vibrational structure in the phosphorescence spectrum of C60.'', J. Phys. Chem. A, 105, (2001), 9123-9129.
  • C. Castiglioni, F. Negri, M. Rigolio, G. Zerbi, ``Raman activation in disordered graphites of A_1' symmetry forbidden k 0 phonon: the origin of the D line.'' J. Chem. Phys., 115, (2001), 3769-3778.
  • F. Negri , M. Z. Zgierski, ``The effect of substituents on the vibronic structure of the electronic spectra of alpha, omega-dithienylpolyenes: a computational study.'' J. Chem. Phys., 115, (2001), 1298-1311.
  • M. Rigolio, C. Castiglioni, G. Zerbi, F. Negri, ``Density Functional Theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman Intensities.'', J. Mol. Struct., 563-564, (2001) 79-87.
  • C. Castiglioni, C. Mapelli, F. Negri, G. Zerbi, ``Origin of the D line in the Raman spectrum of graphite: A study based on Raman frequencies and intensities of PAH molecules'', J. Chem. Phys., 114, (2001) 963-974.
  • F. Negri , G. Orlandi, ``Quantum chemical simulation of the resonance Raman spectra of stilbene radical ions: a test case for the study of charge carriers in doped PPV'', J. Mol. Struct., 521, (2000) 197-209.
  • F. Negri , ``Vibrational force fields and spectra of fluorinates stilbenes and their ions from ab~initio and semiempirical quantum-chemical calculations'', Vibr. Spectrosc., 24, (2000) 125-136.
  • T. Keszthelyi, G. Balakrishnan, R. Wilbrandt, W. Atom Yee, F. Negri, ``Evidence of dynamical Jahn-Teller effect on Triphenylene Radical Cation: Resonance Raman spectrum and ab initio Quantum-Chemical Calculations", J. Phys. Chem. A., 104, (2000) 9121-9129.
  • M. Garavelli, F. Negri, M. Olivucci, ``Initial excited state relaxation of the isolated 11-cis protonated Schiff base of retinal: evidence for in-plane motion from ab~initio quantum-chemical simulation of the resonance Raman spectrum'', J. Am. Chem. Soc., 121, (1999) 1023-1029.
  • F. Negri , M. Z. Zgierski, ``Theoretical simulation of the ZEKE spectra of naphthalene from single vibronic levels of S1'', Laser Chem., 19, (1999) 105-108.
  • F. Negri , G. Orlandi, ``The resonance Raman spectra of biologically relevant polyene derivatives in T1: a theoretical investigation'', Laser Chem., 19, (1999) 191-194.
  • D. Baunsgaard, M. El Balsami, J. Frederiksen, N. Harrit, F. Negri, G. Orlandi, R. Wilbrandt, ``The phosphorescence spectra of triphenylene and truxene: a combined experimental and theoretical investigation of the vibronic structure", Laser Chem., 19, (1999) 349-351.
  • F. Negri , F. Ancilotto, G. Mistura, F. Toigo, ``Ab-initio potential energy surfaces of He-CO2 and Ne-CO2 van der Waals complexes'', J. Chem. Phys., 111, (1999) 6439-6445.
  • J. R. Morton, F. Negri, K. F. Preston, ``The addition of free radicals to C60'', Acc. Chem. Res., 31, (1998) 63-69.
  • F. Negri , G. Orlandi, ``Infrared and Raman spectra of binuclear aromatic molecules: a Density Functional Theory study'', J. Raman Spectr., 29, (1998) 501-509.
  • F. Negri , G. Orlandi, ``Vibronic structure in the multiple state fluorescence spectrum of C70: a theoretical investigation'', J. Chem. Phys., 108, (1998) 9675-9684.
  • D. Baunsgaard, N. Harrit, M. El Balsami, F. Negri, G. Orlandi, J. Frederiksen, R. Wilbrandt, ``Vibronic activity in the phosphorescence spectra of disklike aromatic molecules: a combined experimental and theoretical investigation'', J. Phys. Chem. A., 102, (1998) 10007-10016.
  • F. Negri , G. Orlandi, ``The electronic spectroscopy of C60 and C70: a theoretical study'', Z. Phys. Chem., 200, (1997) 85-89.
  • F. Negri , G. Orlandi, ``The T1 resonance Raman spectra of biochemically relevant chromophores: a theoretical investigation'', J. Photochem. Photobiol. A: Chem., 105, (1997) 209-216.
  • F. Negri , M. Z. Zgierski, ``Theoretical analysis of the vibronic structure of the ZEKE spectra from single vibronic levels of the S1-state manifold of naphthalene'', J. Chem. Phys., 107, (1997) 4827-4843.
  • A. Sassara, G. Zerza, M. Chergui, F. Negri, G. Orlandi, ``The visible emission and absorption spectrum of C60'', J. Chem. Phys., 107, (1997) 8731-8741.
  • F. Negri, G. Orlandi, ``On the analysis of the phosphorescence spectrum of C70'', J. Phys. B, 29, (1996) 5077-5085.
  • F. Negri , G. Orlandi, ``The vibrational frequencies of fullerenes from an updated QCFF/PI hamiltonian'', J. Phys. B, 29, (1996) 5049-5063.
  • F. Negri , W. Caminati, ``The tautomeric equilibrium of benzotriazole: new evidence from the jet-cooled rotational spectrum and first~principles calculations'', Chem. Phys. Letters, 260, (1996) 119-124.
  • J. R. Morton, F. Negri, K. F. Preston, ``13C Hyperfine interactions in CD3C60 and the distribution of unpaired spin on the C60 cage'', Appl. Magn. Reson ., 11, (1996) 325-333.
  • F. Negri , G. Orlandi, F. Zerbetto, ``New assignments in the 600 nm band region of C60: the origins of the T1g and Gg transitions.'', J. Phys. Chem., 100, (1996) 10849-10853.
  • F. Negri , M. Z. Zgierski, ``Vibronic structure of the emission spectra from single vibronic levels of the S1 manifold in naphthalene - theoretical simulation'', J. Chem. Phys., 104, (1996) 3486-3500 .
  • C. Cepek, A. Goldoni, S. Modesti, F. Negri, G. Orlandi, F. Zerbetto, ``The EEL spectrum of the triplet exciton of C60 and the theoretical analysis of its vibronic structure'', Chem. Phys. Letters , 250 (1996) 537-543.
  • J. R. Morton, F. Negri, K. F. Preston, “Review of recent EPR and theoretical studies on the addition of free radicals to C60 and C70.", Magn. Res. Chem., 33, (1995) S20-S27.
  • J. R. Morton, F. Negri, K. F. Preston, ``Electrostatic effects on the C60 surface of alkyl-C60 radicals'', J. Chem. Soc. Perkin Trans 2, (1995) 2141-2145.
  • F. Negri , G. Orlandi, F. Zerbetto, M.Z. Zgierski, ``The resonance Raman spectrum of cyclobutene'', J. Chem. Phys., 103, (1995) 5911-5918.
  • F. Negri , G. Orlandi, ``The resonance Raman spectra of 1,3,5-hexatriene and its deuterated derivatives: an ab~initio re-investigation'', J. Chem. Phys., 103, (1995) 2412-2419.
  • J. R. Morton, F. Negri, K. F. Preston, G. Ruel, ``The EPR spectra of partially-fluorinated alkyl-C60 radicals and a theoretical study of interactions on the C60 surface'', J. Phys. Chem ., 99, (1995) 10114-10117.
  • S. Luff, J. R. Morton, F. Negri, M. Sharifii, L. H. Sutcliffe, ``An ESR study of the Tricyclohexylmethyl radical'', Magn. Res. Chem ., 33, (1995) 312-317.
  • F. Negri , M. Z. Zgierski, ``Theoretical analysis of vibronic structure of absorption spectrum of fulvene'', J. Chem. Phys., 102, (1995) 5165-5173.
  • J. R. Morton, F. Negri, K. F. Preston, ``Equilibrium configurations of fluoromethyl-C60 radicals: an EPR and theoretical study of interactions with the C60 surface'', Chem. Phys. Letters, 232, (1995) 16-21.
  • M. S. Workentin, B. D. Wagner, F. Negri, M. Z. Zgierski, J. Lusztyk, W. Siebrand, D. D. M. Wayner, ``N6- radical: Spectroscopic and theoretical studies of an unusual pseudohalogen radical anion'', J. Phys. Chem., 99, (1995) 94-101.
  • A. ten Wolde, H. J. C. Jacobs, F. W. Langkilde, K. Bajdor, R. Wilbrandt, F. Negri, F. Zerbetto, G. Orlandi, ``Triplet state resonance Raman and absorption spectroscopy of a configurationally locked Z-hexatriene: 1,2-divinylcyclopentene'', J. Phys. Chem., 98, (1994) 9437-9445.
  • J. R. Morton, F. Negri, K. F. Preston, ``Temperature dependence of the proton hyperfine interaction in HC60 and the proton-muon hyperfine anomaly'', Phys. Rev. B, 49, (1994) 12446-12450.
  • J. R. Morton, F. Negri, K. F. Preston, ``Addition of alkyl radicals to C60 Part 3: the EPR spectra of R3C60 radicals and a theoretical study of HC60 and H3C60 radicals'', Can. J. Chem., 72, (1994) 776-782.
  • J. R. Morton, F. Negri, K. F. Preston, ``The EPR spectra of FC60 and FC70'', Chem. Phys. Letters, 221, (1994) 59-64.
  • F. W. Langkilde, K. Bajdor, R. Wilbrandt, F. Negri, F. Zerbetto, G. Orlandi, ``Resonance Raman spectra and quantum chemical vibrational analysis of the C7H7 and C7D7 benzyl radicals'', J. Chem. Phys., 100, (1994) 3503-3513.
  • F. W. Langkilde, R. Wilbrandt, A. M. Brouwer, F. Negri, F. Zerbetto, G. Orlandi, ``Molecular structure of stilbene in the T1 state. Time-resolved resonance Raman spectra of stilbene isotopomers and quantum chemical calculations'', J. Phys. Chem., 98, (1994) 2254-2265.
  • F. Negri , M. Z. Zgierski, ``The vibronic structure of the S0 - S1 and S0 - S2 transitions in simple oligomers of thiophene'', J. Chem. Phys., 100, (1994) 2571-2586.
  • J. R. Morton, F. Negri, K. F. Preston, ``The EPR spectra of hydrides of C70: an experimental and theoretical investigation'', Chem. Phys. Letters, 218, (1994) 467-474.
  • F. Negri , M. Z. Zgierski, ``On the vibronic structure of absorption spectra of radical cations of some polycyclic aromatic hydrocarbons (PAH)'', J. Chem. Phys., 100, (1994) 1387-1399.
  • F. Negri , G. Orlandi, F. Zerbetto, P. Palmieri, R. Tarroni, ``Scaled ab initio force field of E- and Z- hexatriene in the S0 and T1 states'', Chem. Phys ., 178, (1993) 133-145.
  • F. Negri , M. Z. Zgierski, ``On the vibronic structure of the S0 - S1 transitions in azulene'', J. Chem. Phys., 99, (1993) 4318-4326.
  • L. J. Johnston, N. Mathivanan, F. Negri, W. Siebrand, F. Zerbetto, ``Assignment and vibrational analysis of the 600 nm absorption band in the phenoxyl radical and some of its derivatives'', Can. J. Chem., 71, (1993) 1655-1662.
  • F. Negri , G. Orlandi, F. Zerbetto, P. Ruani, A. Zakhidov, C. Taliani, K. Kinuchi, A. Achiba, ``Scattering of the vibrational frequencies of 13Cx12C60-x. A Raman spectroscopy and quantum chemical study'', Chem. Phys. Letters, 211, (1993) 353-357.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Analysis of the Raman spectra of A3C60 and A6C60'', Mol. Cryst . Liq. Cryst., 234, (1993) 155-166.
  • G. Orlandi, F. Negri, R. Wilbrandt, F. W. Langkilde, A. M. Brouwer, ``Potential energy surfaces of short polyenes in the state T1: analysis of time resolved resonance Raman spectra'', Coord. Chem. Rev., 125, (1993) 293-300.
  • A. Albini, P. Bortolus, E. Fasani, S. Monti, F. Negri, G. Orlandi, ``The photoreduction of 3-benzoylpyridine: an experimental and theoretical study of the formation of the intermediate LAT'', J. Chem. Soc. Perkin Trans. 2, (1993) 691-695.
  • C. Christides, A. V. Nikolaev, T. J. S. Dennis, K. Prassides, F. Negri, G. Orlandi, F. Zerbetto, ``Inelastic neutron-scattering study of the intramolecular vibrations of the C70 Fullerene'', J. Phys. Chem., 97, (1993) 3641-3643.
  • C. Taliani, G. Ruani, R. Zamboni, R. Danieli, S. Rossini, V. N. Denisov, V. M. Burlakov, F. Negri, G. Orlandi, F. Zerbetto, ``Light induced oxygen incision of C60, J. Chem. Soc. Chem. Commun., (1993) 220-222.
  • F. Negri , M.Z. Zgierski, “Franck Condon analysis of the S0 -T1 absorption and phosphorescence spectra of biphenyl and bridged derivatives'', J. Chem. Phys., 97, (1992), 7124-7136.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Interpretation of the vibrational structure of the emission and absorption spectra of C60'', J. Chem. Phys., 97, (1992), 6496-6503.
  • F. Negri , G. Orlandi, F. Zerbetto, ``The infrared and Raman active vibrational frequencies of C60 hexa-anion'', Chem. Phys. Letters, 196, (1992) 303-310.
  • F. Negri , G. Orlandi, ``Theoretical analysis of the force field and resonance Raman spectrum of 4a,4b-dihydro-phenanthrene'', Chem. Phys. Letters, 195, (1992) 523-530.
  • F. Negri , G. Orlandi, F. Zerbetto, ``The vibrational frequencies of C60'', Chem. Phys. Letters, 190, (1992) 174-178.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Prediction of the structure and the vibrational frequencies of a C84 isomer of D2 symmetry'', Chem. Phys. Letters , 189, (1992) 495-498.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Low lying electronic excited states of Buckminsterfullerene anions'', J. Am. Chem. Soc., 114, (1992) 2909-2913.
  • B. Lunelli, M. G. Giorgini, F. Negri, G. Orlandi, ``Vibrational analysis of 1,2-dihydroxycyclobuten-3,4-dione (squaric acid) as a nearly-free molecule'', J. Mol. Struct., 268 , (1992) 23-39.
  • F. W. Langkilde, R. Wilbrandt, A. M. Brouwer, H. J. C. Jacobs, F. Negri, G. Orlandi, ``Resonance Raman and absorption spectroscopy of 2- and 3-methyl-1,3,5-hexatriene in the T1 state. Steric control of excited state molecular structure'', J. Phys. Chem., 96, (1992) 64-74.
  • C. Bohne, S. R. Kennedy, R. Boch, F. Negri, G. Orlandi, W. Siebrand, J. C. Scaiano, ``Determination of the lifetime of the second excited triplet state of anthracenes'', J. Phys. Chem., 95, (1991) 10300-10306.
  • F. Negri , G. Orlandi, A. M. Brouwer, F. W. Langkilde, S. Moeller, R. Wilbrandt, ``The lowest excited triplet state of 2,5-dimethyl-1,3,5-hexatriene: resonance Raman spectra and quantum chemical calculations'', J. Phys. Chem., 95, (1991) 6895-6904.
  • F. W. Langkilde, R. Wilbrandt, S. Moeller, A. M. Brouwer, F. Negri, G. Orlandi, ``Resonance Raman and absorption spectroscopy of the lowest triplet state of 1,3,5-hexatriene and deuteriated derivatives at 183 K: molecular structure in the T1 state'', J. Phys. Chem., 95, (1991) 6884-6894.
  • F. Negri , G. Orlandi, F. Zerbetto , ``QCFF/PI vibrational frequencies of spherical carbon clusters'', J. Am. Chem. Soc., 113, (1991) 6037-6040.
  • F. Negri , G. Orlandi, ``Deuterium isotope effect on the photoisomerization rates of stilbene: an RRKM analysis based on computed vibrational frequencies'', J. Phys. Chem., 95, (1991) 748-757.
  • G. Orlandi, F. Negri, U. Mazzucato, G. Bartocci, ``T1 potential energy curves and 'one-way' photoisomerization of styrylaromatics'', J. Photochem. Photobiol. A:Chem., 55, (1990) 37-42.
  • F. Negri , G. Orlandi, F. Zerbetto, M. Z. Zgierski, ``Quantum-chemical and vibronic analysis of the 12B2 - 12A2, 22B2 transition in benzyl-h7 and benzyl-d7 radicals'', J. Chem. Phys., 93, (1990) 600-608.
  • F. Negri , G. Orlandi, F. W. Langkilde, R. Wilbrandt, ``A quantum chemical analysis of the time-resolved resonance Raman spectrum of 2,5-dimethyl-2,4-hexadiene in the T1 state'', J. Chem. Phys., 92, (1990) 4907-4919.
  • R. Wilbrandt, F. W. Langkilde, A. M. Brouwer, F. Negri, G. Orlandi, ``Time-resolved resonance Raman spectroscopy of 1,3,5-hexatrienes in the lowest excited triplet state. The potential energy surface in T1'', J. Mol. Struct., 217, (1990) 151-160.
  • F. W. Langkilde, R. Wilbrandt, F. Negri, G. Orlandi, ``Time-resolved resonance Raman spectra of trans- and cis-stilbene in the lowest excited triplet state'', Chem. Phys. Letters, 165, (1990) 66-72.
  • F. Negri , G. Orlandi, F. Zerbetto, M. Z. Zgierski, ``Theoretical study of the force field of the lowest singlet electronic states of long polyenes'', J. Chem. Phys., 91, (1989) 6215-6224.
  • F. Negri , G. Orlandi, A. M. Brouwer, F. W. Langkilde, R. Wilbrandt, ``The lowest triplet state of 1,3,5-hexatrienes: QCFF/PI calculations and experimental resonance Raman spectra'', J. Chem. Phys., 90, (1989) 5944-5963.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Theoretical analysis of the force field of the lowest excited singlet state of trans-stilbene'', J. Phys. Chem ., 93, (1989) 5124-5128.
  • F. Negri , G. Orlandi, ``Theoretical analysis of the fluorescence and excitation spectra of m-xylylene diradicals'', J. Phys. Chem., 93, (1989) 4470-4477.
  • F. Zerbetto, M. Z. Zgierski, F. Negri, G. Orlandi, ``Theoretical study of the force fields of the three lowest singlet electronic states of linear polyenes'', J. Chem. Phys., 89, (1988) 3681-3688.
  • F. Negri , G. Orlandi, F. Zerbetto, ``Quantum-chemical investigation of Franck-Condon and Jahn-Teller activity in the electronic spectra of Buckminsterfullerene'', Chem. Phys. Letters, 144, (1988) 31-34.


Book's chapters


  • F. Negri, G. Orlandi, F. Zerbetto, “Quantum chemical calculations of C60 fullerene vibrational frequencies and electronic states." NATO ASI Series B: Physics (1993), Vol. 305 (Chemical Physics of Intercalation II, Ed: P. Bernier, J.E. Fisher, S. Roth, S.A. Solin), p 201-8.
  • F. Negri , G. Orlandi, ``Electronic and vibronic spectra of molecular systems: models and simulations based on quantum chemically computed molecular parameters'', in Computational Photochemistry, (Theoretical and Computational Chemistry, Volume 16), M. Olivucci Ed., Elsevier, (2005), p 129-169.
  • C. Castiglioni, F. Negri, M. Tommasini, E. Di Donato, G. Zerbi, “ Raman spectra and structure of sp2 carbon based materials: electron-phonon coupling, vibrational dynamics and Raman activity" in Carbon: The Future Material for Advanced Technology Applications ( Topics in Applied Physics , Vol. 100), Giacomo Messina, Saveria Santangelo, Eds. (2006), p. 381-403. ISBN: 3-540-29531-3.


Other published contributions


  • F. Negri, G. Orlandi, F. Zerbetto, “ Vibrational frequencies of the C60 fullerene hexaanion.", World Scientific Advanced Series in Fullerenes (1992), Vol. 2 (Proceedings of the First Italian Workshop on Fullerenes: Status and Perspective, 1992), Ed: C. Taliani, G. Ruani, R. Zamboni, (1992, World Scientific) p. 201-210.
  • F. Negri,G. Orlandi, F. Zerbetto, “ Analysis of the vibrational structure of emission and absorption spectra of C60 fullerene.", World Scientific Advanced Series in Fullerenes (1992), Vol. 2 (Proceedings of the First Italian Workshop on Fullerenes: Status and Perspective, 1992), Ed: C. Taliani, G. Ruani, R. Zamboni, (1992, World Scientific) p. 87-98.
  • F. Negri, G. Orlandi, F. Zerbetto, “ Emission and absorption spectra of C60 and C70." Physics and Chemistry of Fullerenes and Derivatives, (Proceedings of the International Winterschool on Electronic Properties of Novel Materials, Kirchberg, Austria, Mar. 5-12, 1995), Ed: H. Kuzmany, J. Fink, M. Mehring, S. Roth, (1995, World Scientific) p. 205-209.
  • F. Negri, G. Orlandi, F. Zerbetto, “ New assignments in the 600 nm region of C60." Proceedings of SPIE-The International Society for Optical Engineering (1996), Vol. 2854 (Fullerenes and Photonics III), Ed: Z. H. Kafafi, p. 39-50.
  • F. Negri, G. Orlandi, “Vibronic interactions in the spectroscopy of fullerenes: a theoretical investigation", Proceedings of the XIV international Symposium on electron-phonon dynamics and Jahn-Teller effect, Erice, Italy, 7-13 Luglio 1998, Ed: G. Bevilacqua, L. Martinelli, N. terzi, (1999, World Scientific) p. 264-272.
  • C. Castiglioni, F. Negri, M. Tommasini, G. Zerbi, “Raman spectroscopy of molecular models for the detection and the study of carbon nanostructures in graphitic materials", STRUCTURAL AND ELECTRONIC PROPERTIES OF MOLECULAR NANOSTRUCTURES: XV International Winterschool /Euroconference; Ed: H. Kuzmany, J. Fink, M. Mehring, S. Roth, AIP Conf. Proc. -- November 7, 2001 -- Volume 591, pp. 323-328 .
  • C. Castiglioni, F. Negri, M. Tommasini, E. Di Donato, G. Zerbi, “Spectroscopy and dynamics of giant PAH's: from molecules to nano-structured carbon materials", STRUCTURAL AND ELECTRONIC PROPERTIES OF MOLECULAR NANOSTRUCTURES: XVI International Winterschool on Electronic Properties of Novel Materials; Ed: H. Kuzmany, J. Fink, M. Mehring, S. Roth, AIP Conf. Proc. -- October 14, 2002 -- Volume 633 , pp. 394-400.
  • A. Calabretta, F. Negri, “Modelling Hydrogen Storage in 3D Polyphenylene Dendrimers", STRUCTURAL AND ELECTRONIC PROPERTIES OF MOLECULAR NANOSTRUCTURES: XVI International Winterschool on Electronic Properties of Novel Materials; Ed: H. Kuzmany, J. Fink, M. Mehring, S. Roth, AIP Conf. Proc. -- October 14, 2002 -- Volume 633 , pp. 606-609.
  • F. Negri, P. Carbone, N. Saendig, “Hydrogen storage in carbon based materials: a quantum-chemical and molecular dynamics investigation", Chemical Engineering transactions, Vol. 4 (2004), Ed: S. Pierucci, (AIDIC Servizi S.r.l., ISBN 88-900775-3-0) p. 355-360.
  • F. Negri, “Functional Molecular Materials: Modelling Structure, Optical Properties, Intermolecular Interactions", COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 2, PARTS A and B; Ed: T. E. Simos, G. Maroulis, AIP Conf. Proc. 963, 703 (2007)
  • S. Elli, A. Magri', E. Venturini, F. Negri, A. Abbotto, L. Bellotto, A. Painelli, C. Sissa, F. Terenziani, “Heteroaromatic Chromophores: Structure, Electric Properties, Condensed Phase and Aggregation Effects: a Combined Experimental and Theoretical Study", COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 2, PARTS A and B; Ed: T. E. Simos, G. Maroulis, AIP Conf. Proc. 963, 703 (2007) .
  • D. Fazzi, E.V. Canesi, A. Bianco, C. Bertarelli, F. Negri, C. Castiglioni, M. Sampietro, D. Natali, G. Zerbi. (2008). STUDIO DELLE PROPRIETA' OTTICHE DI DIFENIL BITIOFENI PER APPLICAZIONI IN OPTOELETTRONICA ED ELETTRONICA MOLECOLARE. Atti del 9o Convegno Nazionale AIMAT (Associazione Italiana di Ingegneria dei Materiali). 9o Convegno Nazionale AIMAT (Associazione Italiana di Ingegneria dei Materiali). Piano di Sorrento (Na). 29 giugno -2 luglio 2008. (pp. 341 - 344). ISBN: 978-88-900948-6-6. NAPOLI: B. Liguori (ITALY)

 

Ultimi avvisi

Al momento non sono presenti avvisi.