140.  S. Gomez, T. Giovannini, C. Cappelli, “Multiple Facts of Modeling Electronic Absorption Spectra of Systems in Solution”, ACS Phys. Chem. Au 2022, DOI: 10.1021/acsphyschemau.2c00050.

139.  L. Nicoli, T. Giovannini, C. Cappelli, “Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-Water Solvatochromic Shifts”, J. Chem. Phys. 2022, DOI: 10.1063/5.0118664.

138.  A. Arias, S. Gomez, N. Rojas-Valencia, F. Nuñez-Zarur, C. Cappelli, J. A. Murillo-López, A. Restrepo,”Formation and evolution of C–C, C–O, C=O and C–N bonds in chemical reactions of prebiotic interest”, RSC Advances 2022, DOI: 10.1039/D2RA06000K.

137.  T. Giovannini, L. Bonatti, P. Lafiosca, L. Nicoli, M. Castagnola, P. Grobas Illobre, S. Corni, C. Cappelli, “Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?”, ACS Phtonics 2022, DOI: 10.1021/acsphotonics.2c00761.

136.  S. Gomez,  C. Bottari, F. Egidi, T. Giovannini,B. Rossi, C. Cappelli, “Amide Spectral Fingerprints are Hydrogen Bonding-Mediated”, J. Phys. Chem. Lett 2022, DOI: 10.1021/acs.jpclett.2c01277 .

135.  L. Bonatti, L. Nicoli, T. Giovannini, C. Cappelli, In-Silico Design of Graphene Plasmonic Hot-Spots, Nanoscale Advances 2022, DOI: 10.1039/D2NA00088A .

134.  P. Lafiosca, S. Gomez, T. Giovannini, C. Cappelli, Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach, J. Chem. Theory Comput. 2022, DOI: 10.1021/acs.jctc.1c01066 .

133.  S. Gomez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli, Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman, Molecules 2022DOI: 10.3390/molecules27020442 .

132.  S. Gomez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli, Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution, J. Mol. Liq. 2021DOI: 10.1016/j.molliq.2021.117841.

131.  P. Lafiosca, T. Giovannini, M. Benzi, C. Cappelli, “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”, J. Phys. Chem. C. 2021DOI: 10.1021/acs.jpcc.1c04716.

130.  M. Ambrosetti, S. Skoko, T. Giovannini, C. Cappelli, “Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts, J. Chem. Theory Comput. 2021DOI: 10.1021/acs.jctc.1c00763.

129.  S. A. Gomez, N. Rojas-Valencia, S. Gomez, C. Cappelli, A. Restrepo “The role of spike protein mutations in the infectious power of SARS–COV–2 variants: A molecular interaction perspective”, ChemBioChem. 2021DOI: 10.1002/cbic.202100393.

128. N. Rojas-Valencia, S. Gomez, F. Nunez-Zarur, C. Cappelli, C.Hadad, A. Restrepo “Thermodynamics and intermolecular interactions during the insertion of anionic Naproxen into model cell membranes” J. Phys. Chem. B. 2021, DOI: 10.1021/acs.jpcb.1c06766

127. S. Gomez,
N. Rojas-Valencia, S. A. Gomez, C. Cappelli, G. Merino, A. Restrepo “A molecular twist on hydrophobicity” Chem. Sci. 2021, DOI: 10.1039/D1SC02673A

126. F. Egidi, S. Angelico, P. Lafiosca, T. Giovannini, C. Cappelli “A polarizable three-layer frozen density embedding/molecular mechanics approach”, J. Chem. Phys. 2021, DOI: 10.1063/5.0045574

125. M. Paolino, T. Giovannini, M. Manathunga, L. Latterini, G. Zampini, R. Pierron, J. Léonard, S. Fusi, G. Giorgi, G. Giuliani, A. Cappelli, C. Cappelli, M. Olivucci “On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor”, J. Phys. Chem Lett. 2021DOI: 10.1021/acs.jpclett.1c00526

124. G. Marrazzini, T. Giovannini, M. Scavino, F. Egidi, C. Cappelli, H. Koch “Multilevel Density Functional Theory”, J. Chem. Theory Comput. 2020DOI: 10.1021/acs.jctc.0c00940

123.  S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli “Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study“, Molecules 2020DOI: 10.103390/molecules25245853.

122.  G. Marrazzini, T. Giovannini, F. EgidiC. Cappelli “Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects“, J. Chem. Theory Comput. 2020, DOI: 10.1021/acs.jctc.0c00674.

121.  T. Giovannini, F. EgidiC. Cappelli “Theory and Algorithms for Chiroptical Properties and Spectroscopies of Aqueous Systems”, Phys. Chem. Chem. Phys. 2020, DOI: 10.1039/D0CP04027D.

120.  S. A. Gomez, N. Rojas-Valencia, S. Gomez, F. EgidiC. Cappelli, A. Restrepo “Binding of SARS–CoV–2 to cell receptors: a tale of molecular evolution”, ChemBioChem. 2020, DOI: 10.1002/cbic.202000618.

119.  T. Giovannini, L. Bonatti, M. Polini, C. CappelliGraphene Plasmonics: Fully Atomistic Approach for Realistic Structures“, J. Phys. Chem. Lett. 2020, DOI: 10.1021/acs.jpclett.0c02051.

118.  T. Giovannini, F. Egidi, C. Cappelli “Molecular Spectroscopy of Aqueous Solutions: a Theoretical Perspective”, Chem. Soc. Rev. 2020, DOI: 10.1039/C9CS00464E.

117.  L. Bonatti, G. Gil, T. Giovannini, S. Corni, C. Cappelli “Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches”, Front. Chem. 2020, DOI: 10.3389/fchem.2020.00340.

116.  S. Gomez, T. Giovannini, C. Cappelli “Absorption spectra of xanthines in aqueous solution: a computational study” Phys. Chem. Chem. Phys. 2020, 22, 5929. DOI: 10.1039/C9CP05420K

115. N. Rojas-Valencia, S. GomezS. Montillo, M. Manrique-Moreno, C. CappelliC. Zilahy Hadad, A. Restrepo “Evolution of Bonding During the Insertion of Anionic Ibuprofen Into Model Cell Membranes” J. Phys. Chem. B 2020, 124, 79. DOI: 10.1021/acs.jpcb.9b09705 .

114. T. Giovannini, R. R. Riso, A. Puglisi  C. Cappelli “Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes” J. Chem. Phys. 2019, 151, 174104. DOI: 10.1063/1.5121396 .

113. T. Giovannini, M. Ambrosetti, C. Cappelli “Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes” J. Phys. Chem. Lett. 2019, 10, 5823, DOI: 10.1021/acs.jpclett.9b02318.

112. T. Giovannini, L. Grazioli, M. Ambrosetti, C. Cappelli “Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles” J. Chem. Theory Comput. 2019, 15, 5495, DOI: 10.1021/acs.jctc.9b00574.

111. I. Tosi, B. Bardi, M. Ambrosetti, E. Domenichini, A. Iagatti, L. Baldini, C. Cappelli, M. Di Donato, F. Sansone, C. Sissa, F. Terenziani “Investigation of electronic energy transfer in BODIPY-decorated calixarenes”, Dyes and Pigments, 2019, DOI: 10.1016/j.dyepig.2019.107652.

110. A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli “Interplay between Conformational and Solvent Effects in UV-Visible Absorption Spectra: Curcumin Tautomers as Case Study”, Phys. Chem. Chem. Phys, 2019, DOI10.1039/C9CP00907H.

109. R. Di Remigio, T. Giovannini, M. Ambrosetti, C. Cappelli, L. Frediani “Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions”, J. Chem. Theory Comput., 2019, DOI: 10.1021/acs.jctc.9b00305.

108. T. Giovannini, M. Ambrosetti, A. Puglisi, C. Cappelli, “Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ Model”, J. Chem. Theory Comput., 2019, 13, 4854-4870, DOI: 10.1021/acs.jctc.8b01149

107. T. Giovannini, P. Lafiosca, B. Chandramouli, V. Barone, C. Cappelli, “Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects”, J. Chem. Phys, 2019, 150, 124102, DOI: 10.1063/1.5080810

106. T. Giovannini, M. Rosa, S. Corni, C. Cappelli “A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics”Nanoscale, 2019, 11, 6004-6015, DOI: 10.1039/C8NR09134J 

105. F. Egidi, T. Giovannini, G. Del Frate, P. M. Lemler,P. H. Vaccaro, C. Cappelli “A Combined Experimental and Theoretical Study of Optical Rotatory Dispersion for (R)-Glycidyl Methyl Ether in Aqueous Solution”, Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/C8CP04445G

104. A. Battisti, M. Ambrosetti, G. Ruggeri, C. Cappelli, A . Pucci, “4,4’-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregates formation through photo physics experiments and quantum-chemical calculations”, Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/C8CP04450C

103. T. Giovannini, M. Macchiagodena, M. Ambrosetti, P. Lafiosca, G. Lo Gerfo, F. Egidi, C. Cappelli, “Simulating Vertical Excitation Energies of Solvated Dyes: from Continuum to Polarizable Discrete Modeling”, Int. J. Quantum Chem., 2018DOI: 10.1002/qua.25684

102. F. Egidi, G. Lo Gerfo, M. Macchiagodena, C. Cappelli, “On the Nature of Charge-Transfer Excitations for Molecules in Aqueous Solution: A Polarizable QM/MM Study”, Theor. Chem. Acc., 2018DOI: 10.1007/s00214-018-2259-3

101. T. Giovannini, M. Ambrosetti, C. Cappelli, “A Polarizable Embedding Approach to Second Harmonic Generation (SHG) of Molecular Systems in Aqueous Solutions”, Theor. Chem. Acc., 2018, 137, 74, DOI: 10.1007/s00214-018-2247-7

100. T. Giovannini, G. Del Frate, P. Lafiosca, C. Cappelli, “Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution”, Phys. Chem. Chem. Phys., 2018, 20, 9181-9197, DOI: 10.1039/C8CP00487K

99. B. Carlotti, A. Cesaretti, O. Cannelli, T. Giovannini, C. Cappelli, C. Bonaccorso, C. G. Fortuna, F. Elisei, A. Spalletti, “Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push-Pull Cationic Dyes as a Case Study”, J. Phys. Chem. C, 2018, 122, 2285–2296, DOI: 10.1021/acs.jpcc.7b10647

98. O. Cannelli, T. Giovannini, A. Baiardi, B. Carlotti, F. Elisei, C. Cappelli, “Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation”, Phys. Chem. Chem. Phys., 2017, 19, 32544-32555, DOI: 10.1039/C7CP07104C

97. T. Giovannini, P. Lafiosca, C. Cappelli, “A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches”, J. Chem. Theory Comput., 2017, 13, 4854-4870, DOI: 10.1021/acs.jctc.7b00776

96. T. Giovannini, M. Olszowka, F. Egidi, J. R. Cheeseman, G. Scalmani, C. Cappelli, “Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems”, J. Chem. Theory Comput., 2017, 13, 4421-4435, DOI: 10.1021/acs.jctc.7b00628

95. T. Giovannini, M. Olszowka, C. Cappelli.Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution“, J. Chem. Theory Comput., 201612, 5483. Winner of the “Philip J. Stephens Award on Vibrational Optical Activity” 2018.

94. L. N. Vidal, T. Giovannini, C. Cappelli. “Can The Resonance Raman Optical Activity Spectrum Display Sign Alternation?” J.Phys. Chem. Lett., 20167, 3585.

93. C. Cappelli “Integrated QM/Polarizable MM/Continuum Approaches to Model Chiroptical Properties of Strongly Interacting Solute-Solvent Systems.” Int. J. Quantum Chem., 2016, 116, 1532.

92. I. Tosi, M. Segado Centellas, E. Campioli, A. Iagatti, A. Lapini, C. Sissa, L. Baldini, C. Cappelli, M. Di Donato, F. Sansone, F. Santoro, F. Terenziani. “Excitation dynamics in hetero-bichromophoric calixarene systems.” Chem. Phys. Chem., 2016, 17, 1686.

91. M. Olszowka, R. Russo, G. Mancini, C. Cappelli. “A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution.” Theor. Chem. Acc., 2016, 135, 27.

90. I. Carnimeo, C. Cappelli, V. Barone. “Analytical Gradients of MP2, Double Hybrid Functionals, and TD-DFT with Polarizable Embedding Described by Fluctuating Charges.” J. Comput. Chem., 2015, 36, 2271.

89. L. N. Vidal, F. Egidi, V. Barone, C. Cappelli. “Origin Invariance in Vibrational Resonance Raman Optical Activity.” J. Chem. Phys., 2015, 142, 174101.

88. F. Egidi, R. Russo, I.Carnimeo, A. D’Urso, G. Mancini, C. Cappelli. “The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches.” J. Phys. Chem. A, 2015, 119, 5396.

87. F. Egidi, C. Cappelli. “Calculation of Molecular Properties in Solution” Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2015, DOI:10.1016/B978-0-12-409547-2.10881-9

86. F. Egidi, I. Carnimeo, C. Cappelli. “The Optical Rotatory Dispersion of Methyloxirane in Aqueous Solution: assessing the performance of Density Functional Theory in Combination with a Fully Polarizable QM/MM/PCM Approach.” Opt. Mater. Express, 2015, 5, 196.

85. F. Egidi, M. Segado Centellas, C. Cappelli, H. Koch, V. Barone. “The quest for the reliable computation of electronic excitation energies and their geometrical gradients for absorption spectra simulations: the challenging case of (S)-nicotine.” J. Chem. Phys, 2014, 141, 224114.

84. E. Benassi, C. Cappelli, B. Carlotti, V. Barone. “An integrated computational tool for the line broadening in the electronic spectra of flexible dyes in solution: cationic chromophores as test cases.” Phys. Chem. Chem. Phys., 2014, 141, 26963.

83. M. Di Donato, M. Segado Centellas, A. Lapini, M. Lima, F. Avila, F. Santoro, C. Cappelli, R. Righini. “A Combination of Transient 2D-IR Experiments and ab initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids” J.Phys. Chem. B, 2014, 118, 9613.

82. F. Egidi, T. Giovannini, M. Piccardo, J. Bloino, C. Cappelli, V. Barone. “Stero-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.” J. Chem. Theory Comput., 2014, 10, 2456.

81. A. Lapini, P. Fabbrizzi, M. Piccardo, M. di Donato, L. Lascialfari, P. Foggi, S. Cicchi, M. Biczysko, I. Carnimeo, F. Santoro, C. Cappelli, R. Righini. “Ultrafast Resonant Energy Transfer in the Umbelliferone-Alizarin Bichromophore.” Phys. Chem. Chem. Phys., 2014, 16, 10059.

80. C. Cappelli, C. Duce, M. Formica, L. Ghezzi, L. Giorgi, M. S. Micheloni, P. Paoli, P. Rossi, M. R. Tine, V. Fusi. “Cobalt Complexes Able to Bind Dioxygen: Thermodynamic Studies and DFT Calculations.” Inorg. Chimica Acta, 2014, 417, 230.

79. F. Egidi, J. Bloino, C. Cappelli, V. Barone. “A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.” J. Chem. Theory Comput., 2014, 10, 346.

78. M. Caricato, F. Lipparini, C. Cappelli, V. Barone. “Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246, 292-COMP.

77. A. Pietropolli Charmet, P. Stoppa, N. Tasinato, S. Giorgianni, V. Barone, M. Biczysko, J. Bloino, C. Cappelli, I. Carnimeo, C. Puzzarini. “An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.” J. Chem. Phys., 2013, 139, 164302.

76. M. Candelaresi, E. Ragnoni, C. Cappelli, A. Corozzi, M. Lima, S. Monti, B. Mennucci, F. Nuti, A. M. Papini, P. Foggi. “Conformational characteristics of Gly-Ala-Methylamide in D 2 O and DMSO solution: a 2D-IR study.” J. Phys. Chem. B, 2013, 117, 14226.

75. I. Carnimeo, C. Puzzarini, N. Tasinato, P. Stoppa, A. Pietropolli Charmet, M. Biczysko, C. Cappelli, V. Barone. “Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.” J. Chem. Phys., 2013, 139, 074310.

74. F. Egidi, J. Bloino, C. Cappelli, V. Barone. “Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine.” Chirality, 2013, 25, 701.

73. F. Avila, V. Barone, C. Cappelli, F. Santoro. “Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene.” J. Chem. Theory Comput., 2013, 9, 3597.

72. M. Caricato, F. Lipparini, G. Scalmani, C. Cappelli, V. Barone. “Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.” J. Chem. Theory Comput., 2013, 9, 3035.

71. F. Lipparini, C. Cappelli, V. Barone. “A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications.” J. Chem. Phys., 2013, 138, 234108.

70. N. Lin, V. Barone, C. Cappelli, X. Zhao, K. Ruud, F. Santoro. “Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect.” Mol. Phys., 2013, 111, 1511.

69. F. Egidi, J. Bloino, C. Cappelli, V. Barone, J. Tomasi. “Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach.” Mol. Phys., 2013, 111, 1345.

68. F. Lipparini, F. Egidi, C. Cappelli, V. Barone. “The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story?.” J. Chem. Theory Comput., 2013, 9, 1880.

67. G. Prampolini, F. Bellina, M. Biczysko, C. Cappelli, L. Carta, M. Lessi, A. Pucci, G. Ruggeri, V. Barone. “Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores.” Chem. Eur. J., 2013, 19, 1996.

66. F. Lipparini, C. Cappelli, N. De Mitri, G. Scalmani, V. Barone. “Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian.” J. Chem. Theory Comput., 2012, 8, 4270.

65. R. Cammi, C. Cappelli, B. Mennucci, J. Tomasi. “Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case.” J. Chem. Phys., 2012, 137, 154112.

64. F. Lipparini, C. Cappelli, V. Barone. “Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian.” J. Chem. Theory Comput., 2012, 8, 4153.

63. C. Cappelli, J. Bloino, F. Lipparini, V. Barone. “Towards ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase.” J. Phys. Chem. Lett., 2012, 3, 1766.

62. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini. “Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments.” Phys. Chem. Chem. Phys., 2012, 14, 12404.

61. F. Egidi, V. Barone, J. Bloino, C. Cappelli. “Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model.” J. Chem. Theory Comput., 2012, 8, 585.

60. M. Biczysko, J. Bloino, G. Brancato, I. Cacelli, C. Cappelli, A. Ferretti, A. Lami, S. Monti, A. Pedone, G. Prampolini, C. Puzzarini, F. Santoro, F. Trani, G. Villani. “Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case.” Theor. Chem. Acc., 131, 1201.

59. A. Biancardi, R. Cammi, C. Cappelli, B. Mennucci, J. Tomasi. “Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models.” Theor. Chem. Acc., 2012, 131, 1157.

58. C. Cappelli, F. Lipparini, J. Bloino, V. Barone. “Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects.” J. Chem. Phys., 2011, 135, 104505; erratum 2011, 135, 149901.

57. B. Mennucci, C. Cappelli, R. Cammi, J. Tomasi. “Modeling Solvent Effects on Chiroptical Properties.” Chirality, 2011, 23, 717.

56. F. Santoro, C. Cappelli, V. Barone. “Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects.” J. Chem. Theory Comput., 2011, 7, 1824.

55. C. Cappelli, M. Biczysko. “The Time-Independent Approach to Vibrational Spectroscopies” In “Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems”, V. Barone, Ed., Wiley: Chichester, 2011, Chapter 7, pp: 309-360. ISBN: 978-0-470-47017-6.

54. S. Pipolo, R. Cammi, A. Rizzo,C. Cappelli, B. Mennucci, J. Tomasi. “Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methyl-cyclopentanone.” Int. J. Quantum Chem., 2011, 111, 826.

53. A. Rizzo, C. Cappelli. “David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules.” Int. J. Quantum Chem., 2011, 111, 760.

52. C. Cappelli, S. Monti, G. Scalmani, V. Barone. “On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.” J. Chem. Theory Comput., 2010, 6, 1660.

51. A. Biancardi, C. Cappelli, B. Mennucci, R. Cammi. “Towards a quantum-mechanical description of 2D-IR Spectra of solvated systems: the vibrational mode coupling within a Polarizable Continuum Model.” J. Phys. Chem. B, 2010, 114, 4924.

50. J. Tomasi, C. Cappelli, B. Mennucci, R. Cammi. “From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes” contribution to ”Quantum Biochemistry”, C. Matta, Ed.: Wiley: Chichester, ISBN 978-3-527-32322-7, pp. 131-170, 2010.

49. M. Candelaresi, P. Foggi, M. Lima, D. J. Palmer, B. Mennucci, C. Cappelli, S. Monti “Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide.” Ultrafast Phenomena XVI Proceedings of  the 16th International Conference Series: Springer Series in Chemical Physics , Vol. 92,  Corkum, P.; De Silvestri, S.; Nelson, K.A.; Riedle, E.; Schoenlein, R.W. (Eds.), Springer, 2009 ISBN: 978-3-540-95945-8

48. R. Cammi, C. Cappelli, B. Mennucci, J.Tomasi. “Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models in ”Practical Aspects of Computational Chemistry”, Leszczynski, Jerzy and Shukla, Manoj K., Eds. Springer Netherlands, 2009, pp.19-36 ISBN:978-90-481-2686-6.

47. B. Mennucci, C. Cappelli, C.A. Guido, J. Tomasi, R. Cammi. “Structures and properties of electronically excited chomophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.” J. Phys. Chem. A, 2009, 113, 3009.

46. A. Pucci, F. Donati, C. Cappelli, B. Mennucci, G. Ruggeri. “Modulation of the Optical Response of Polyethylene Films containing Luminescent Perylene Chromophores” J. Phys. Chem. B, 2008, 112, 3668.

45. C. Cappelli, B. Mennucci. “Modelling the Solvation of Peptides. The case of (s)-N-Acetylproline Amide in Liquid Water” J. Phys. Chem. B, 2008, 112, 3441.

44. M. Kula, C. Cappelli, S. Coriani, A. Rizzo. “An ab-initio study of the magneto-optical rotation of diastereoisomers” Chem. Phys. Chem., 2008, 9, 462.

43. B. Mennucci, M. Caricato, F. Ingrosso, C. Cappelli, R. Cammi, J. Tomasi, G. Scalmani, M. J. Frisch. “How the environment controls absorption and fluorescence spectra of PRODAN:a quantum-mechanical study in homogeneous and heterogeneous media.” J. Phys. Chem. B, 2008, 112, 414.

42. L. Andreotti, M. Sterner, G. Trani, G. Schiavon, C. A. Zaggia, M. Razeti, M. Bertoldo, S. Bronco, C. Cappelli, V. Liuzzo (Alcan Packaging Srl, gruppo x di x gruppo Srl) NACYLUREA COMPOUNDS FOR  PREPARING POLYURETHANES European. Patent EP1749038 (A1) EP20050752711 20050527 2007-02-07.

41. J. Mosnácek, M. Bertoldo, C. Kósa, C. Cappelli, G. Ruggeri, I. Lukác, F. Ciardelli. “Modification and photostabilization of low density polyethylene film by photodecomposition of various diazocompounds and methyl azidocarboxylate.” Polym. Degr. Stability, 2007, 92, 849.

40. C. Cappelli. “Continuum solvation approaches to vibrational properties” in “Continuum Solvation Models in Chemical Physics: From Theory to Applications”, B. Mennucci and R. Cammi, Eds., Wiley, Chichester, 2007, pp.167-179, ISBN: 9780470029381.

39. B. Mennucci, C. Cappelli, R. Cammi, J. Tomasi, “A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase.” Theor. Chem. Acc., 2007, 117, 1029.

38. A. Pucci, G. Ruggeri, S. Bronco, M. Bertoldo, C. Cappelli, F. Ciardelli. “Conferring dichroic properties and optical responsiveness to polyolefins through organic chromophores and metal nanoparticles.” Prog. Org. Coat., 2007, 58, 105.

37. S. Bronco, C. Cappelli, S. Monti. “Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations” J. Phys. Chem. B, 2006, 110, 13227.

36. L. Ferrighi, L. Frediani, C. Cappelli, P. Salek, H. Ågren, T. Helgaker, K. Ruud. “Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution.” Chem. Phys. Lett., 2006, 425, 267.

35. F. Ciardelli, S. Bronco, C. Cappelli, S. Monti. “POLY 606-A molecular dynamics approach to the supramolecular structure of collagen and related binding properties.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232, 606.

34. S. Monti, C. Cappelli, S. Bronco, P. Giusti, G. Ciardelli. “Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach” Biosensors and Bioelectronics, 2006, 22, 153.

33. A. Pucci, C. Cappelli, S. Bronco, G. Ruggeri. “Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach.” J. Phys. Chem. B, 2006, 110, 3127.

32. M. Pecul, E. Lamparska, C. Cappelli, L. Frediani, K. Ruud. “Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model” J. Phys. Chem. A, 2006, 110, 2807.

31. C. Cappelli, S. Monti, S. Bronco. “A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)-(+)-3,3’,4,4’,7-flavanpentol.” Chirality, 2005, 17, 577.

30. C. Cappelli, B. Mennucci, R. Cammi, A. Rizzo. “A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids.” J. Phys. Chem. B, 2005, 109, 18706.

29. A. Rizzo, C. Cappelli, J. M. Junquera Hernández, A. M. J. Sánchez de Merás, J. Sánchez Marı́n, D. J. D. Wilson. T. Helgaker. “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” J. Chem. Phys, 2005, 123, 114307; errata J. Chem. Phys., 2008, 129, 039901.

28. A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sa lek, S. Coriani, D. J. D. Wilson, T. Helgaker, H. Ågren. “Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase.” J. Chem. Phys., 2005, 122, 234314; errata J. Chem. Phys., 2008, 129, 039901.

27. S. Monti, S. Bronco, C. Cappelli. “Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach” J. Phys. Chem. B, 2005, 109, 11389.

26. F. Ciardelli, O. Pieroni, S. Bronco, C. Cappelli, G. Ruggeri, A. Pucci. “Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion” in “Functional Nanomaterials”, Edited by Kurt E. Geckeler and Edward Rosenberg, American Scientific Publishers, Stevenson Ranch, CA, 2005; ISBN: 1-58883-067-5.

25. C. Cappelli, S. Monti, A. Rizzo. “Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline” Int. J. Quantum Chemistry, 2005, 104, 744.

24. C. Cappelli, S. Corni, B. Mennucci, J. Tomasi, R. Cammi. “Infrared linear dichroism in stretched films: a quantum mechanical approach within the Polarizable Continuum Model” Int. J. Quantum Chemistry, 2005, 104, 716.

23. C. Cappelli, B. Mennucci, S. Monti. “Environmental Effects on the Spectroscopic Properties of Gallic Acid: A Combined Classical and Quantum Mechanical Study” J. Phys. Chem. A, 2005, 109, 1933.

22. M. Bertoldo, C. Cappelli, S. Catanorchi, V. Liuzzo, S. Bronco. “Understanding the Accelerating Effect of # – Caprolactam on the Formation of Urethane Linkages.” Macromolecules, 2005, 38, 1385.

21. C. Cappelli, S. Monti, A. Rizzo. “The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study” Advances in Computational Methods in Sciences and Engineering, 2005, 4, 679-681.

20. L. Andreotti, M. Sterner, G. Trani, G. Schiavon, C. A. Zaggia, M. Razeti, M. Bertoldo, S. Bronco, C. Cappelli, V. Liuzzo (Alcan Packaging Srl, gruppo x di x gruppo Srl) Composti particolarmente catalizzatori di poliuretani Italian Patent number PD2004A000138 del 28/05/2004.

19. C. Cappelli, U. Ekström, A. Rizzo, S. Coriani. “The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2” Journal of Computational Methods in Sciences and Engineering, 2004, 4, 365.

18. A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sa lek, S. Coriani, H. Ågren. “Density functional and electron correlated study of five linear birefringences-Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric in gaseous benzene” J. Chem. Phys., 2008, 121, 8814; errata J. Chem. Phys., 2008, 129, 039901.

17. S. Bronco, C. Cappelli, S. Monti. “Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective” J. Phys. Chem. B, 2004, 108, 10101.

16. R. Cammi, B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L. Frediani, G. W. Trucks, M. J. Frisch. “Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene” Theor. Chem. Acc., 2004, 111, 66.

15. S. Corni, C. Cappelli, M. Del Zoppo, J. Tomasi. “Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on push-pull molecules” J. Phys. Chem. A, 2003, 107, 10261.

14. M. Bertoldo, S. Bronco, C. Cappelli, T. Gragnoli, L. Andreotti. “Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene” J. Phys. Chem. B, 2003, 107, 11880.

13. C. Cappelli, A. Rizzo, B. Mennucci, J. Tomasi, R. Cammi, G. L. J. A. Rikken, R. Mathevet, C. Rizzo. “The Cotton-Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution” J. Chem. Phys., 2003, 118, 10712.

12. J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli, S. Corni. “Molecular properties in solution described with a continuum solvation model” Phys. Chem. Chem. Phys., 2002, 4, 5697.

11. C. Cappelli, S. Corni, B. Mennucci, R. Cammi, J. Tomasi. “Vibrational Circular Dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl 4 solution” J. Phys. Chem. A, 2002, 106, 12331.

10. C. Cappelli, S. Corni, J. Tomasi. “Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study” J. Phys. Chem. A, 2001, 105, 10807.

9. C. Cappelli, B. Mennucci, J. Tomasi, R. Cammi, A. Rizzo. “The Cotton-Mouton effect of gaseous N 2 , CO, CO2 , N2O, OCS and CS2 : a Density Functional approach to high-order mixed electric and magnetic properties.” Chem. Phys. Lett., 2001, 346, 251.

8. C. Cappelli, S. Corni, J. Tomasi. “Electronic and vibrational Dynamic Solvent Effects on Raman spectra” J. Chem. Phys., 2001, 115, 5531.

7. S. Corni, C. Cappelli, R. Cammi, J. Tomasi. “Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model” J. Phys. Chem. A, 2001, 105, 8310.

6. C. Cappelli, C. O. da Silva, J. Tomasi. “Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones” J. Mol. Struct. THEOCHEM, 2001, 544, 191.

5. C. Cappelli, S. Corni, R. Cammi, B. Mennucci, J. Tomasi. “Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model” J. Chem. Phys., 2000, 113, 11270.

4. R. Cammi, C. Cappelli, S. Corni, J. Tomasi. “On the calculation of infrared intensities in solution within the Polarizable Continuum Model” J. Phys. Chem. A, 2000, 104, 9874; errata, 2002, 106, 6426.

3. C. Cappelli, B. Mennucci, C.O. da Silva, J. Tomasi. “Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH Stretch in Liquid Water and Methanol.” J. Chem. Phys., 2000, 112, 5382.

2. J. Tomasi, B. Mennucci, C. Cappelli. “Interactions in Solvents and Solutions.” in ‘Handbook of Solvents’, G. Wypych (Ed.), ChemTec Publishing, 2000; p. 419.

1. B. Mennucci, A. Toniolo, C. Cappelli, “Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model.” J. Chem. Phys., 1999, 111, 7197.

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