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  1. Polymorphism-dependent room-temperature phosphorescence of a persulfurated benzene

    Article • Chemical Communications, January 2026, Royal Society of Chemistry

    Professor Fabrizia Negri

  2. Twist and Shine: The Impact of Halogen Substitution on Thiele Hydrocarbon's Optical Properties

    Article • Angewandte Chemie, December 2025, Wiley

    Professor Fabrizia Negri

  3. Twist and Shine: The Impact of Halogen Substitution on Thiele Hydrocarbon's Optical Properties

    Article • Angewandte Chemie, December 2025, Wiley

    Professor Fabrizia Negri

  4. Synthesis and Excited-State Dynamics in Molecular Nanographene: Herzberg–Teller Vibronic Coupling and Energy Transfer to Porphyrins

    Article • Journal of the American Chemical Society, December 2025, American Chemical Society (ACS)

    Professor Fabrizia Negri

  5. Room-Temperature Phosphorescence Vapochromism through Conformational Control

    Article • Journal of the American Chemical Society, August 2025, American Chemical Society (ACS)

    Professor Fabrizia Negri

  6. Excited State Dynamics of Odd [n]Cumulenes: Chain Length and Conformational Effects

    Article • Journal of the American Chemical Society, June 2025, American Chemical Society (ACS)

    Professor Fabrizia Negri

  7. Room-Temperature Phosphorescence Vapochromism Through Conformational Control

    Article • May 2025, American Chemical Society (ACS)

    Professor Fabrizia Negri

  8. Room-Temperature Phosphorescence Vapochromism Through Conformational Control

    Article • April 2025, American Chemical Society (ACS)

    Professor Fabrizia Negri

  9. Luminescent Trityl‐based Diradicaloids: A Theoretical and Experimental Assessment of Charge‐Resonance in Low‐Lying Excited States

    Article • Chemistry - A European Journal, March 2025, Wiley

    Professor Fabrizia Negri

  10. Tuning Low-Lying Excited States and Optical Properties in IndenoFluorene Diradicaloids and Longitudinally Extended Derivatives: A Computational Perspective

    Article • Chemistry, March 2025, MDPI AG

    Professor Fabrizia Negri

  11. Stable Meisenheimer Complexes as Powerful Photoreductants Readily Obtained from Aza‐Hetero Aromatic Compounds

    Article • Angewandte Chemie, September 2024, Wiley

    Professor Fabrizia Negri

  12. Stable Meisenheimer Complexes as Powerful Photoreductants Readily Obtained from Aza‐Hetero Aromatic Compounds

    Article • Angewandte Chemie, September 2024, Wiley

    Professor Fabrizia Negri

  13. Laterally π‐Extensed Nitrogen‐Doped Molecular Nanographenes – From Anti‐Kasha Emission to Ping‐Pong Energy Transfer Events (Adv. Energy Mater. 32/2024)

    Article • Advanced Energy Materials, August 2024, Wiley

    Professor Fabrizia Negri

  14. Unravelling the Role of Structural Factors in the Luminescence Properties of Persulfurated Benzenes

    Article • Chemistry - A European Journal, July 2024, Wiley

    Professor Fabrizia Negri

  15. Laterally π‐Extensed Nitrogen‐Doped Molecular Nanographenes – From Anti‐Kasha Emission to Ping‐Pong Energy Transfer Events

    Article • Advanced Energy Materials, June 2024, Wiley

    Professor Fabrizia Negri

  16. Solvent and alkyl substitution effects on charge-transfer mediated triplet state generation in BODIPY dyads: a combined computational and experimental study

    Article • Photochemical & Photobiological Sciences, February 2024, Springer Science + Business Media

    Professor Fabrizia Negri

  17. Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission

    Article • Molecules, January 2024, MDPI AG

    Professor Fabrizia Negri

  18. Impact of static and dynamic disorder effects on the charge transport properties of merocyanine single crystals

    Article • Materials Advances, January 2024, Royal Society of Chemistry

    Professor Fabrizia Negri

  19. 77 % Photothermal Conversion in Blatter‐Type Diradicals: Photophysics and Photodynamic Applications

    Article • Angewandte Chemie, September 2023, Wiley

    Professor Fabrizia Negri

  20. 77 % Photothermal Conversion in Blatter‐Type Diradicals: Photophysics and Photodynamic Applications

    Article • Angewandte Chemie, September 2023, Wiley

    Professor Fabrizia Negri

  21. Dark State of the Thiele Hydrocarbon: Efficient Solvatochromic Emission from a Nonpolar Centrosymmetric Singlet Diradicaloid

    Article • Journal of the American Chemical Society, September 2023, American Chemical Society (ACS)

    Professor Fabrizia Negri, Dr Marinella Striccoli

  22. Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character

    Article • Molecules, June 2023, MDPI AG

    Professor Fabrizia Negri

  23. Orbital Nature of Carboionic Monoradicals Made from Diradicals

    Article • Chemistry - A European Journal, March 2023, Wiley

    Professor Fabrizia Negri

  24. Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes

    Article • Chemistry, March 2023, MDPI AG

    Professor Fabrizia Negri

  25. Gas-phase electronic spectroscopy of nuclear spin isomer separated H 2 O@C 60 + and D 2 O@C 60 ...

    Article • Molecular Physics, February 2023, Taylor & Francis

    Professor Fabrizia Negri

  26. Meso‐2‐MethoxyNaphthalenyl‐BODIPY as Efficient Organic Dye for Metallaphotoredox Catalysis

    Article • ChemCatChem, January 2023, Wiley

    Professor Fabrizia Negri

  27. Revealing the interplay between the structural complexity of triphenylamine redox derivatives and their charge transport processes via computational modeling

    Article • Journal of Materials Chemistry C, January 2023, Royal Society of Chemistry

    Professor Fabrizia Negri

  28. Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates

    Article • Molecules, December 2022, MDPI AG

    Professor Fabrizia Negri

  29. Tuning the Electro‐Optical Properties of Mixed‐Halide Trityl Radicals Bearing para‐Brominated Positions through Halogen Substitution

    Article • European Journal of Organic Chemistry, November 2022, Wiley

    Professor Fabrizia Negri, Dr Marinella Striccoli

  30. Spectroscopic and quantum mechanical study of a scavenger molecule: N,N-diethylhydroxylamine

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2022, Elsevier

    Professor Fabrizia Negri

  31. Beyond the 2D Field‐Effect Charge Transport Paradigm in Molecular Thin‐Film Transistors

    Article • Advanced Electronic Materials, August 2022, Wiley

    Professor Fabrizia Negri

  32. Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles

    Article • Angewandte Chemie, July 2022, Wiley

    Professor Fabrizia Negri

  33. Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles

    Article • Angewandte Chemie, July 2022, Wiley

    Professor Fabrizia Negri

  34. Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position

    Article • The Journal of Physical Chemistry Letters, June 2022, American Chemical Society (ACS)

    Professor Fabrizia Negri

  35. UPS, XPS, NEXAFS and Computational Investigation of Acrylamide Monomer

    Article • Photochem, June 2022, MDPI AG

    Professor Fabrizia Negri

  36. Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State

    Article • Chemistry, April 2022, MDPI AG

    Professor Fabrizia Negri

  37. Spectroscopy of Open-Shell Singlet Ground-State Diradicaloids: A Computational Perspective

    Article • February 2022, Taylor & Francis

    Professor Fabrizia Negri

  38. Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation

    Article • Computation, January 2022, MDPI AG

    Professor Fabrizia Negri

  39. Effect of the iodine atom position on the phosphorescence of BODIPY derivatives: a combined computational and experimental study

    Article • Photochemical & Photobiological Sciences, January 2022, Springer Science + Business Media

    Andrea Gualandi, Professor Fabrizia Negri

  40. Normal & reversed spin mobility in a diradical by electron-vibration coupling

    Article • Nature Communications, October 2021, Springer Science + Business Media

    Professor Fabrizia Negri

  41. Impact of Fluoroalkylation on the n-Type Charge Transport of Two Naphthodithiophene Diimide Derivatives

    Article • Molecules, July 2021, MDPI AG

    Professor Fabrizia Negri

  42. Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Professor Fabrizia Negri

  43. Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation

    Article • Journal of Materials Chemistry C, January 2021, Royal Society of Chemistry

    Professor Fabrizia Negri

  44. Normal & Reversed Spin Mobility in a Diradical By Electron-Vibration Coupling

    Article • December 2020, Research Square

    Professor Fabrizia Negri

  45. Addressing the Elusive Polaronic Nature of Multiple Redox States in a π‐Conjugated Ladder‐Type Polymer

    Article • Advanced Electronic Materials, December 2020, Wiley

    Professor Fabrizia Negri

  46. Insights into the mechanism of coreactant electrochemiluminescence facilitating enhanced bioanalytical performance

    Article • Nature Communications, May 2020, Springer Science + Business Media

    Professor Fabrizia Negri

  47. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

    Article • The Journal of Physical Chemistry A, April 2020, American Chemical Society (ACS)

    Professor Fabrizia Negri

  48. Chlorination and tautomerism: a computational and UPS/XPS study of 2-hydroxypyridine ⇌ 2-pyridone equilibrium

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Fabrizia Negri

  49. Dodecatwistarene Imides with Zigzag‐Twisted Conformation for Organic Electronics

    Article • Angewandte Chemie, December 2019, Wiley

    Professor Fabrizia Negri

  50. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

    Article • Computation, November 2019, MDPI AG

    Professor Fabrizia Negri

  51. Dodecatwistarene Imides with Zigzag-Twisted Conformation for Organic Electronics

    Article • Angewandte Chemie, November 2019, Wiley

    Professor Fabrizia Negri

  52. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

    Article • October 2019, MDPI AG

    Professor Fabrizia Negri

  53. Perylene π‐Bridges Equally Delocalize Anions and Cations: Proportioned Quinoidal and Aromatic Content

    Article • Angewandte Chemie, August 2019, Wiley

    Professor Fabrizia Negri

  54. Perylene π−Bridges that Equally Delocalize Anions and Cations: Quinoidal and Aromatic Contents in the Right Proportion

    Article • Angewandte Chemie, July 2019, Wiley

    Professor Fabrizia Negri

  55. One molecule, four colors, discovering the polymorphs of a thieno(bis)imide ended oligomer

    Article • Crystal Growth & Design, March 2019, American Chemical Society (ACS)

    Professor Fabrizia Negri

  56. Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor Fabrizia Negri

  57. One- and two-photon absorption properties of quadrupolar thiophene-based dyes with acceptors of varying strengths

    Article • Photochemical & Photobiological Sciences, January 2019, Springer Science + Business Media

    Professor Fabrizia Negri

  58. Long rylene nanoribbons express polyacetylene-like signatures at their edges

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor Fabrizia Negri

  59. Polarons in π-conjugated ladder-type polymers: a broken symmetry density functional description

    Article • Journal of Materials Chemistry C, January 2019, Royal Society of Chemistry

    Professor Fabrizia Negri

  60. A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates

    Article • Journal of Computational Chemistry, September 2018, Wiley

    Professor Fabrizia Negri

  61. The double exciton state of conjugated chromophores with strong diradical character: insights from TDDFT calculations

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Fabrizia Negri

  62. Adsorption on alumina nanopores with conical shape

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Professor Fabrizia Negri

  63. Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties

    Article • The Journal of Physical Chemistry C, October 2017, American Chemical Society (ACS)

    Professor Fabrizia Negri

  64. Hierarchical Growth of Supramolecular Structures Driven by Pimerization of Tetrahedrally Arranged Bipyridinium Units

    Article • Chemistry - A European Journal, April 2017, Wiley

    Professor Fabrizia Negri

  65. Bright Long-Lived Luminescence of Silicon Nanocrystals Sensitized by Two-Photon Absorbing Antenna

    Article • Chem, April 2017, Elsevier

    Professor Fabrizia Negri

  66. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    Article • Chemical Physics, April 2016, Elsevier

    Professor Fabrizia Negri

  67. Modeling p-type charge transport in thienoacene analogs of pentacene

    Article • Theoretical Chemistry Accounts, January 2016, Springer Science + Business Media

    Professor Fabrizia Negri

  68. Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT

    Article • The Journal of Physical Chemistry C, May 2015, American Chemical Society (ACS)

    Professor Fabrizia Negri

  69. Molecular Size and Electronic Structure Combined Effects on the Electrogenerated Chemiluminescence of Sulfurated Pyrene-Cored Dendrimers

    Article • Chemistry - A European Journal, December 2014, Wiley

    Professor Fabrizia Negri

  70. Luminescent multi-terpyridine ligands: towards 2D polymer formation in solution

    Article • Photochemical & Photobiological Sciences, July 2014, Springer Science + Business Media

    Professor Paola Ceroni, Professor Fabrizia Negri

  71. A Highly Luminescent Tetramer from a Weakly Emitting Monomer: Acid‐ and Redox‐Controlled Multiple Complexation by Cucurbit[7]uril

    Article • Chemistry - A European Journal, May 2014, Wiley

    Alberto Credi, Professor Fabrizia Negri

  72. Anisotropy of the n-type charge transport and thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Fabrizia Negri

  73. Photophysical Properties and Conformational Effects on the Circular Dichroism of an Azobenzene–Cyclodextrin [1]Rotaxane and Its Molecular Components

    Article • Chemistry - A European Journal, January 2013, Wiley

    Alberto Credi, Professor Fabrizia Negri, Dr Tommaso Avellini

  74. Exciton coupling in molecular salts of 2-(1,8-naphthalimido)ethanoic acid and cyclic amines: modulation of the solid-state luminescence

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Professor Fabrizia Negri

  75. A persulfurated benzene molecule exhibits outstanding phosphorescence in rigid environments: from computational study to organic nanocrystals and OLED applications

    Article • Journal of Materials Chemistry C, January 2013, Royal Society of Chemistry

    Professor Fabrizia Negri

  76. ChemInform Abstract: Core-extended Rylene Dyes via Thiophene Annulation.

    Article • ChemInform, November 2012, Wiley

    Professor Fabrizia Negri

  77. Synthesis and Properties of Ethylene-Annulated Di(perylene diimides)

    Article • Organic Letters, October 2012, American Chemical Society (ACS)

    Professor Fabrizia Negri

  78. Localization/Delocalization of Charges in Bay-Linked Perylene Bisimides

    Article • Chemistry - A European Journal, May 2012, Wiley

    Professor Fabrizia Negri

  79. Hybrid Rylene Arrays via Combination of Stille Coupling and C–H Transformation as High-Performance Electron Transport Materials

    Article • Journal of the American Chemical Society, April 2012, American Chemical Society (ACS)

    Professor Fabrizia Negri, Dr. Lauren Elizabeth Scholz

  80. Core-extended rylene dyes via thiophene annulation

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Professor Fabrizia Negri

  81. One-Pot Synthesis of Stable NIR Tetracene Diimides via Double Cross-Coupling

    Article • Journal of the American Chemical Society, November 2011, American Chemical Society (ACS)

    Professor Fabrizia Negri

  82. Structural and Thermal Effects on the Charge Transport of Core-Twisted Chlorinated Perylene Bisimide Semiconductors

    Article • The Journal of Physical Chemistry C, October 2011, American Chemical Society (ACS)

    Professor Fabrizia Negri

  83. Effect of Oxygen on the Electronic Structure of Highly Crystalline Picene Films

    Article • Journal of the American Chemical Society, July 2011, American Chemical Society (ACS)

    Professor Fabrizia Negri

  84. Modulation of the electronic structure of polyconjugated organic molecules by geometry relaxation: A discussion based on local Raman parameters

    Article • Journal of Molecular Structure, May 2011, Elsevier

    Professor Fabrizia Negri

  85. Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State

    Article • The Journal of Physical Chemistry Letters, December 2010, American Chemical Society (ACS)

    Professor Fabrizia Negri

  86. Biradicaloid Character of Thiophene‐Based Heterophenoquinones: The Role of Electron–Phonon Coupling

    Article • ChemPhysChem, November 2010, Wiley

    Professor Fabrizia Negri

  87. n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors

    Article • The Journal of Physical Chemistry, April 2010, American Chemical Society (ACS)

    Professor Fabrizia Negri

  88. Tri-N-annulated Hexarylene: An Approach to Well-Defined Graphene Nanoribbons with Large Dipoles

    Article • Journal of the American Chemical Society, March 2010, American Chemical Society (ACS)

    Professor Fabrizia Negri

  89. Resistive memories based on Rose Bengal and related xanthene derivatives: insights from modeling charge transport properties

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Fabrizia Negri

  90. Chiral nanoribbons based on doubly-linked oligo-perylene bisimides

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Professor Fabrizia Negri

  91. Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine †

    Article • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)

    Professor Fabrizia Negri

  92. Raman spectroscopic characterization of a thiophene-based active material for resistive organic nonvolatile memories

    Article • Journal of Raman Spectroscopy, October 2009, Wiley

    Professor Fabrizia Negri

  93. Heterocyclic Annelated Di(perylene bisimide): Constructing Bowl-Shaped Perylene Bisimides by the Combination of Steric Congestion and Ring Strain

    Article • The Journal of Organic Chemistry, August 2009, American Chemical Society (ACS)

    Professor Fabrizia Negri

  94. Tuning Fluorescence Lifetimes through Changes in Herzberg−Teller Activities: The Case of Triphenylene and Its Hexamethoxy-Substituted Derivative

    Article • The Journal of Physical Chemistry A, May 2009, American Chemical Society (ACS)

    Alberto Credi, Professor Fabrizia Negri

  95. Resistive Molecular Memories: Influence of Molecular Parameters on the Electrical Bistability

    Article • Journal of the American Chemical Society, May 2009, American Chemical Society (ACS)

    Professor Fabrizia Negri

  96. Fully Conjugated Tri(perylene bisimides): An Approach to the Construction of n -Type Graphene Nanoribbons

    Article • Journal of the American Chemical Society, December 2008, American Chemical Society (ACS)

    Professor Fabrizia Negri

  97. Structure and Electrical Bistability of a New Class of Diphenyl-bithiophenes: A Combined Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry C, November 2008, American Chemical Society (ACS)

    Professor Fabrizia Negri

  98. ChemInform Abstract: Light-Driven Molecular Switches: Exploring and Tuning Their Photophysical and Photochemical Properties

    Article • ChemInform, June 2008, Wiley

    Professor Fabrizia Negri

  99. A Coarse-Grained Model for Polyphenylene Dendrimers:  Switching and Backfolding of Planar Three-Fold Core Dendrimers

    Article • Macromolecules, September 2007, American Chemical Society (ACS)

    Professor Fabrizia Negri

  100. Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials

    Article • Theoretical Chemistry Accounts, February 2007, Springer Science + Business Media

    Professor Fabrizia Negri

  101. Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns

    Article • Inorganica Chimica Acta, February 2007, Elsevier

    Professor Fabrizia Negri

  102. Functional Molecular Materials: Modelling Structure, Optical Properties, Intermolecular Interactions.

    Article • January 2007, American Institute of Physics

    Professor Fabrizia Negri

  103. Heteroaromatic Chromophores: Structure, Electric Properties, Condensed Phase and Aggregation Effects: a Combined Experimental and Theoretical Study

    Article • January 2007, American Institute of Physics

    Professor Fabrizia Negri, Dr Elisa Venturini

  104. Light driven molecular switches: exploring and tuning their photophysical and photochemical properties

    Article • Theoretical Chemistry Accounts, December 2006, Springer Science + Business Media

    Professor Fabrizia Negri

  105. Effect of Strain on the Photoisomerization and Stability of a Congested Azobenzenophane:  A Combined Experimental and Computational Study

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Alberto Credi, Professor Fabrizia Negri

  106. Lithium Intercalation of Phenyl-Capped Aniline Dimers:  A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations †

    Article • The Journal of Physical Chemistry, September 2006, American Chemical Society (ACS)

    Professor Fabrizia Negri

  107. Shape Persistence and Bistability of Planar Three-Fold Core Polyphenylene Dendrimers:  A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry A, February 2006, American Chemical Society (ACS)

    Professor Fabrizia Negri

  108. Reminiscence of benzene in the spectroscopy of 1,3-benzodioxole: A computational study

    Article • Chemical Physics, January 2006, Elsevier

    Professor Fabrizia Negri

  109. The Ring-Opening Reaction of Chromenes:  A Photochemical Mode-Dependent Transformation

    Article • The Journal of Physical Chemistry A, September 2005, American Chemical Society (ACS)

    Prof. Dr. Pier Luigi Gentili, Professor Fabrizia Negri

  110. Oxidative cyclodehydrogenation reaction for the design of extended 2D and 3D carbon nanostructures: A theoretical study

    Article • Chemical Physics, July 2005, Elsevier

    Professor Fabrizia Negri

  111. UPS Spectra of Lithium‐Doped Carbon Nanostructures: Quantum Chemical Simulations

    Article • Fullerenes Nanotubes and Carbon Nanostructures, April 2005, Taylor & Francis

    Professor Fabrizia Negri

  112. Solvent Effects on the Vibrational Activity and Photodynamics of the Green Fluorescent Protein Chromophore:  A Quantum-Chemical Study

    Article • Journal of the American Chemical Society, March 2005, American Chemical Society (ACS)

    Professor Fabrizia Negri

  113. Computed electronic and vibrational spectra of the most stable isomers of C48N12 azafullerene

    Article • Chemical Physics, November 2004, Elsevier

    Professor Fabrizia Negri

  114. Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface

    Article • Chemical Physics, July 2004, Elsevier

    Professor Fabrizia Negri

  115. Resonance Raman contribution to the D band of carbon materials: Modeling defects with quantum chemistry

    Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

    Professor Matteo Tommasini, Professor Fabrizia Negri

  116. Graphitic Molecules with Partial “Zig/Zag” Periphery

    Article • Journal of the American Chemical Society, June 2004, American Chemical Society (ACS)

    Professor Fabrizia Negri

  117. Wavelength-dependent Raman activity of D2h symmetry polycyclic aromatic hydrocarbons in the D-band and acoustic phonon regions

    Article • Chemical Physics, May 2004, Elsevier

    Professor Matteo Tommasini, Professor Fabrizia Negri

  118. Origin, Nature, and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the CASPT2//CASSCF Resolution

    Article • Journal of the American Chemical Society, May 2004, American Chemical Society (ACS)

    Professor Fabrizia Negri

  119. Photochemical and Electronic Properties of Conjugated Bis(azo) Compounds: An Experimental and Computational Study

    Article • Chemistry - A European Journal, April 2004, Wiley

    Alberto Credi, Professor Fabrizia Negri

  120. Rational Design of Helical Columnar Packing in Single Crystals

    Article • Angewandte Chemie, April 2004, Wiley

    Professor Fabrizia Negri

  121. Rational Design of Helical Columnar Packing in Single Crystals

    Article • Angewandte Chemie, April 2004, Wiley

    Professor Fabrizia Negri

  122. 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

    Article • Carbon, January 2004, Elsevier

    Professor Fabrizia Negri

  123. Multi-wavelength Raman response of disordered graphitic materials: models and simulations

    Article • Synthetic Metals, October 2003, Elsevier

    Professor Fabrizia Negri

  124. Modeling gas diffusion and gas storage in amorphous aggregates of large polyconjugated molecules

    Article • Journal of Computational Methods in Sciences and Engineering, August 2002, IOS Press

    Professor Fabrizia Negri

  125. Electronic states and transitions in C60 and C70 fullerenes

    Article • Photochemical & Photobiological Sciences, April 2002, Springer Science + Business Media

    Professor Fabrizia Negri

  126. A Computational Study of the Raman Spectra of Large Polycyclic Aromatic Hydrocarbons:  Toward Molecularly Defined Subunits of Graphite

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Professor Matteo Tommasini, Professor Fabrizia Negri

  127. Quantum-Chemical Modeling and Analysis of the Vibrational Structure in the Phosphorescence Spectrum of C 60

    Article • The Journal of Physical Chemistry A, October 2001, American Chemical Society (ACS)

    Professor Fabrizia Negri

  128. Raman activation in disordered graphites of the A1′ symmetry forbidden k≠0 phonon: The origin of the D line

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor Fabrizia Negri

  129. The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Professor Fabrizia Negri

  130. Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman intensities

    Article • Journal of Molecular Structure, May 2001, Elsevier

    Professor Fabrizia Negri

  131. Origin of the D line in the Raman spectrum of graphite: A study based on Raman frequencies and intensities of polycyclic aromatic hydrocarbon molecules

    Article • The Journal of Chemical Physics, January 2001, American Institute of Physics

    Professor Fabrizia Negri

  132. Evidence of Dynamical Jahn−Teller Effect on Triphenylene Radical Cation:  Resonance Raman Spectrum and ab Initio Quantum-Chemical Calculations

    Article • The Journal of Physical Chemistry A, October 2000, American Chemical Society (ACS)

    Professor Fabrizia Negri

  133. Vibrational force fields and spectra of fluorinates stilbenes and their ions from ab initio and semi-empirical quantum-chemical calculations

    Article • Vibrational Spectroscopy, September 2000, Elsevier

    Professor Fabrizia Negri

  134. Quantum chemical simulation of the resonance Raman spectra of stilbene radical ions: a test case for the study of charge carriers in doped PPV

    Article • Journal of Molecular Structure, March 2000, Elsevier

    Professor Fabrizia Negri

  135. 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

    Article • Journal of the American Chemical Society, February 1999, American Chemical Society (ACS)

    Professor Fabrizia Negri

  136. Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

    Article • Laser Chemistry, January 1999, Hindawi Publishing Corporation

    Professor Fabrizia Negri

  137. The Resonance Raman Spectra Of Biologically Relevant Polyene Derivatives in T1: A Theoretical Investigation

    Article • Laser Chemistry, January 1999, Hindawi Publishing Corporation

    Professor Fabrizia Negri

  138. The Phosphorescence Spectra of Triphenylene and Truxene: A Combined Experimental and Theoretical Investigation of the Vibronic Structure

    Article • Laser Chemistry, January 1999, Hindawi Publishing Corporation

    Professor Fabrizia Negri

  139. Vibronic structure in the multiple state fluorescence spectrum of C70: A theoretical investigation

    Article • The Journal of Chemical Physics, June 1998, American Institute of Physics

    Professor Fabrizia Negri

  140. Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study

    Article • Journal of Raman Spectroscopy, June 1998, Wiley

    Professor Fabrizia Negri

  141. Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study

    Article • Journal of Raman Spectroscopy, June 1998, Wiley

    Professor Fabrizia Negri

  142. Addition of Free Radicals to C 60

    Article • Accounts of Chemical Research, February 1998, American Chemical Society (ACS)

    Professor Fabrizia Negri

  143. The visible emission and absorption spectrum of C60

    Article • The Journal of Chemical Physics, December 1997, American Institute of Physics

    Professor Fabrizia Negri

  144. Theoretical analysis of the vibronic structure of the zero-kinetic-energy photoelectron spectra from single vibronic levels of the S1-state manifold of naphthalene

    Article • The Journal of Chemical Physics, October 1997, American Institute of Physics

    Professor Fabrizia Negri

  145. The T1 resonance Raman spectra of biochemically relevant chromophores a theoretical investigation

    Article • Journal of Photochemistry and Photobiology A Chemistry, May 1997, Elsevier

    Professor Fabrizia Negri

  146. The Electronic Spectroscopy of C60and C70: A Theoretical Study*

    Article • Zeitschrift für Physikalische Chemie, January 1997, De Gruyter

    Professor Fabrizia Negri

  147. New assignments in the 600-nm region of C60

    Article • December 1996, SPIE

    Professor Fabrizia Negri

  148. The vibrational frequencies of fullerenes from an updated QCFF/PI Hamiltonian

    Article • Journal of Physics B Atomic Molecular and Optical Physics, November 1996, Institute of Physics Publishing

    Professor Fabrizia Negri

  149. On the analysis of the phosphorescence spectrum of

    Article • Journal of Physics B Atomic Molecular and Optical Physics, November 1996, Institute of Physics Publishing

    Professor Fabrizia Negri

  150. The tautomeric equilibrium of benzotriazole: new evidence from the jet-cooled rotational spectrum and first principles calculations

    Article • Chemical Physics Letters, September 1996, Elsevier

    Professor Fabrizia Negri

  151. 13C Hyperfine interactions in CD3C60 and the distribution of unpaired spin on the C60 cage

    Article • Applied Magnetic Resonance, June 1996, Springer Science + Business Media

    Professor Fabrizia Negri

  152. Vibronic structure of the emission spectra from single vibronic levels of the S1 manifold in naphthalene: Theoretical simulation

    Article • The Journal of Chemical Physics, March 1996, American Institute of Physics

    Professor Fabrizia Negri

  153. The EEL epectrum of the triplet exciton of C60 and the theoretical analysis of its vibronic structure

    Article • Chemical Physics Letters, March 1996, Elsevier

    Professor Fabrizia Negri

  154. The Electronic Spectroscopy of C60and C70: A Theoretical Study*

    Article • Zeitschrift für Physikalische Chemie, January 1996, De Gruyter

    Professor Fabrizia Negri

  155. New Assignments in the 600 nm Region of C 60 :  The Origins of the T 1g and G g Transitions

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Fabrizia Negri

  156. Review of recent EPR and theoretical studies on the addition of free radicals to C60 and C70

    Article • Magnetic Resonance in Chemistry, December 1995, Wiley

    Professor Fabrizia Negri

  157. The resonance Raman spectrum of cyclobutene

    Article • The Journal of Chemical Physics, October 1995, American Institute of Physics

    Professor Fabrizia Negri

  158. The T1 resonance Raman spectra of 1,3,5‐hexatriene and its deuterated isotopomers: An ab initio re‐investigation

    Article • The Journal of Chemical Physics, August 1995, American Institute of Physics

    Professor Fabrizia Negri

  159. EPR Spectra of Partially Fluorinated Alkyl-C60 Radicals and a Theoretical Study of Interactions of the C60 Surface

    Article • The Journal of Physical Chemistry, June 1995, American Chemical Society (ACS)

    Professor Fabrizia Negri

  160. Theoretical analysis of vibronic structure of absorption spectrum of fulvene

    Article • The Journal of Chemical Physics, April 1995, American Institute of Physics

    Professor Fabrizia Negri

  161. ESR study of the tricyclohexylmethyl radical

    Article • Magnetic Resonance in Chemistry, April 1995, Wiley

    Professor Fabrizia Negri

  162. Electrostatic effects on the C60 surface of alkyl-C60 radicals

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1995, Royal Society of Chemistry

    Professor Fabrizia Negri

  163. N6.bul.-. Spectroscopic and Theoretical Studies of an Unusual Pseudohalogen Radical Anion

    Article • The Journal of Physical Chemistry, January 1995, American Chemical Society (ACS)

    Professor Fabrizia Negri

  164. Equilibrium configurations of fluoromethyl-C60 radicals. An EPR and theoretical study of interactions with the C60 surface

    Article • Chemical Physics Letters, January 1995, Elsevier

    Professor Fabrizia Negri

  165. Triplet State Resonance Raman and Absorption Spectroscopy of a Configurationally Locked (Z)-Hexatriene: 1,2-Divinylcyclopentene

    Article • The Journal of Physical Chemistry, September 1994, American Chemical Society (ACS)

    Professor Fabrizia Negri

  166. Temperature dependence of the proton hyperfine interaction inHC60and the proton-muon hyperfine anomaly

    Article • May 1994, American Physical Society (APS)

    Professor Fabrizia Negri

  167. The EPR spectra of FC60 and FC70

    Article • Chemical Physics Letters, April 1994, Elsevier

    Professor Fabrizia Negri

  168. Resonance Raman spectra and quantum chemical vibrational analysis of the C7H7⋅ and C7D7⋅ benzyl radicals

    Article • The Journal of Chemical Physics, March 1994, American Institute of Physics

    Professor Fabrizia Negri

  169. Molecular Structure of Stilbene in the T1 State. Transient Resonance Raman Spectra of Stilbene Isotopomers and Quantum Chemical Calculations

    Article • The Journal of Physical Chemistry, March 1994, American Chemical Society (ACS)

    Professor Fabrizia Negri

  170. The vibronic structure of the S0↔S1 and S0↔S2 transitions in simple oligomers of thiophene

    Article • The Journal of Chemical Physics, February 1994, American Institute of Physics

    Professor Fabrizia Negri

  171. The EPR spectra of hydrides of C70. An experimental and theoretical investigation

    Article • Chemical Physics Letters, February 1994, Elsevier

    Professor Fabrizia Negri

  172. On the vibronic structure of the absorption spectra of radical cations of some polycyclic aromatic hydrocarbons

    Article • The Journal of Chemical Physics, January 1994, American Institute of Physics

    Professor Fabrizia Negri

  173. Scaled ab initio force field of E- and Z-hexatriene in the S0 and T1 states

    Article • Chemical Physics, December 1993, Elsevier

    Professor Fabrizia Negri

  174. Analysis of the Raman Spectra of A3C60 and A6C60

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, October 1993, Taylor & Francis

    Professor Fabrizia Negri

  175. Assignment and vibrational analysis of the 600 nm absorption band in the phenoxyl radical and some of its derivatives

    Article • Canadian Journal of Chemistry, October 1993, Canadian Science Publishing

    Professor Fabrizia Negri

  176. On the vibronic structure of theS0↔S1transitions in azulene

    Article • The Journal of Chemical Physics, September 1993, American Institute of Physics

    Professor Fabrizia Negri

  177. Scattering of the vibrational frequencies of 13Cx12C60−x. A Raman spectroscopy and quantum chemical study

    Article • Chemical Physics Letters, August 1993, Elsevier

    Professor Fabrizia Negri, Dr Giampiero Ruani

  178. Potential energy surfaces of short polyenes in the state T1: analysis of time resolved resonance Raman spectra

    Article • Coordination Chemistry Reviews, May 1993, Elsevier

    Professor Fabrizia Negri

  179. Light-induced oxygen incision of C60

    Article • Journal of the Chemical Society Chemical Communications, January 1993, Royal Society of Chemistry

    Professor Fabrizia Negri, Dr Giampiero Ruani

  180. The photoreduction of 3-benzoylpyridine: an experimental and theoretical study of the formation of the intermediate LAT

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1993, Royal Society of Chemistry

    Professor Fabrizia Negri

  181. Quantum Chemical Calculations of C60 Vibrational Frequencies and Electronic States

    Article • January 1993, Springer Science + Business Media

    Professor Fabrizia Negri

  182. Franck–Condon analysis of theS0→T1absorption and phosphorescence spectra of biphenyl and bridged derivatives

    Article • The Journal of Chemical Physics, November 1992, American Institute of Physics

    Professor Fabrizia Negri

  183. Interpretation of the vibrational structure of the emission and absorption spectra of C60

    Article • The Journal of Chemical Physics, November 1992, American Institute of Physics

    Professor Fabrizia Negri

  184. The infrared and Raman active vibrational frequencies of C60 hexaanion

    Article • Chemical Physics Letters, August 1992, Elsevier

    Professor Fabrizia Negri

  185. Theoretical analysis of the force field and resonance Raman spectrum of 4a,4b-dihydrophenanthrene

    Article • Chemical Physics Letters, July 1992, Elsevier

    Professor Fabrizia Negri

  186. Vibrational analysis of 1,2-dihydroxycyclobuten-3,4-dione (squaric acid) as a nearly-free molecule

    Article • Journal of Molecular Structure, April 1992, Elsevier

    Professor Fabrizia Negri

  187. Low-lying electronic excited states of Buckminsterfullerene anions

    Article • Journal of the American Chemical Society, April 1992, American Chemical Society (ACS)

    Professor Fabrizia Negri

  188. The vibrational frequencies of C60

    Article • Chemical Physics Letters, March 1992, Elsevier

    Professor Fabrizia Negri

  189. Prediction of the structure and the vibrational frequencies of a C84 isomer of D2 symmetry

    Article • Chemical Physics Letters, February 1992, Elsevier

    Professor Fabrizia Negri

  190. 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

    Article • The Journal of Physical Chemistry, January 1992, American Chemical Society (ACS)

    Professor Fabrizia Negri

  191. Lowest excited triplet state of 2,5-dimethyl-1,3,5-hexatriene: resonance Raman spectra and quantum chemical calculations

    Article • The Journal of Physical Chemistry, September 1991, American Chemical Society (ACS)

    Professor Fabrizia Negri

  192. 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

    Article • The Journal of Physical Chemistry, September 1991, American Chemical Society (ACS)

    Professor Fabrizia Negri

  193. QCFF/PI vibrational frequencies of some spherical carbon clusters

    Article • Journal of the American Chemical Society, July 1991, American Chemical Society (ACS)

    Professor Fabrizia Negri

  194. Deuterium isotope effect on the photoisomerization rates of stilbene: an RRKM analysis based on computed vibrational frequencies

    Article • The Journal of Physical Chemistry, January 1991, American Chemical Society (ACS)

    Professor Fabrizia Negri

  195. T1 potential energy curves and “one-way” photo-isomerization of styryl aromatics

    Article • Journal of Photochemistry and Photobiology A Chemistry, December 1990, Elsevier

    Professor Fabrizia Negri

  196. Quantum chemical and vibronic analysis of the 1 2B2↔1 2A2, 2 2B2transition in benzyl‐h7and benzyl‐d7radicals

    Article • The Journal of Chemical Physics, July 1990, American Institute of Physics

    Professor Fabrizia Negri

  197. A quantum chemical anaylsis of the time‐resolved resonance Raman spectrum of 2,5‐dimethyl–2,4‐hexadiene in the T1 state

    Article • The Journal of Chemical Physics, April 1990, American Institute of Physics

    Professor Fabrizia Negri

  198. Time-resolved resonance Raman spectroscopy of 1,3,5-hexatrienes in the lowest excited triplet state. The potential energy surface in T1

    Article • Journal of Molecular Structure, March 1990, Elsevier

    Professor Fabrizia Negri

  199. Time-resolved resonance Raman spectra of trans- and cis-stilbene in the lowest excited triplet state

    Article • Chemical Physics Letters, January 1990, Elsevier

    Professor Fabrizia Negri

  200. Theoretical study of the force field of the lowest singlet electronic states of long polyenes

    Article • The Journal of Chemical Physics, November 1989, American Institute of Physics

    Professor Fabrizia Negri

  201. Theoretical analysis of the fluorescence and excitation spectra of m-xylylene diradicals

    Article • The Journal of Physical Chemistry, June 1989, American Chemical Society (ACS)

    Professor Fabrizia Negri

  202. Theoretical analysis of the force field of the lowest excited singlet state of trans-stilbene

    Article • The Journal of Physical Chemistry, June 1989, American Chemical Society (ACS)

    Professor Fabrizia Negri

  203. The lowest triplet state of 1,3,5‐hexatrienes: Quantum chemical force field calculations and experimental resonance Raman spectra

    Article • The Journal of Chemical Physics, June 1989, American Institute of Physics

    Professor Fabrizia Negri

  204. Theoretical study of the force fields of the three lowest singlet electronic states of linear polyenes

    Article • The Journal of Chemical Physics, September 1988, American Institute of Physics

    Professor Fabrizia Negri

  205. Quantum-chemical investigation of Franck-Condon and Jahn-Teller activity in the electronic spectra of Buckminsterfullerene

    Article • Chemical Physics Letters, February 1988, Elsevier

    Professor Fabrizia Negri

  206. Raman Spectra and Structure of sp 2 Carbon-Based Materials: Electron–Phonon Coupling, Vibrational Dynamics and Raman Activity

    Article • Springer Science + Business Media

    Professor Matteo Tommasini, Professor Fabrizia Negri