Publication Lists

63. C. Sepali, S. Gomez, E. Grifoni, T. Giovannini, C. Cappelli.

J. Phys. Chem. B 2024, just accepted. DOI: 10.1021/acs.jpcb.4c01443

“Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling”

62. T. Giovannini*, M. Scavino, H. Koch.

J. Chem. Theory Comput. 2024, 20, 3601−3612. DOI: 10.1021/acs.jctc.4c00041

“Time-Dependent Multilevel Density Functional Theory”

61. C. Sepali, S. Skoko, L. Guglielmero, T. Giovannini,  A. Mezzetta, F. D'Andrea, C. S. Pomelli, L. Guazzelli, C. Cappelli.

J. Mol. Liq., 2024, 399, 124326. DOI: 10.1016/j.molliq.2024.124326

“Deciphering the structure of deep eutectic solvents: A Computational Study from the solute's viewpoint”

60. S. Gomez, M. Ambrosetti, T. Giovannini, C. Cappelli.

J. Phys. Chem. B, 2024, 128, 2432-2446. DOI: 10.1021/acsgrazioli.jpcb.3c07795

“Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution”

59. P. Lafiosca, F. Rossi, F. Egidi, T. Giovannini, C. Cappelli.

J. Chem. Theory Comput., 2024, 20, 266-279. DOI: 10.1021/acs.jctc.3c00850

“Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems”

58. C. Sepali, P. Lafiosca, S. Gomez, T. Giovannini, C. Cappelli.

Spectrochim. Acta A, 2024, 305, 123485. DOI: 10.1016/j.saa.2023.123485

“Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution”

57. S. Sodomaco, S. Gomez, T. Giovannini, C. Cappelli.

J. Phys. Chem. A, 2023, 127, 10282-10294. DOI: 10.1021/acs.jpca.3c05560

“Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces”

56. R. R. Riso. L. Grazioli, E. Ronca, T. Giovannini, H. Koch.

Phys. Rev. X, 2023, 4, 1199598. DOI: 10.1103/PhysRevX.13.031002

“Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination”

55. L. Nicoli, P. Lafiosca, P. Grobas Illobre, L. Bonatti, T. Giovannini*, C. Cappelli.

Front. Photonics, 2023, 4, 1199598. DOI: 10.3389/fphot.2023.1199598

“Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems”

54. P. Lafiosca, L. Nicoli, L. Bonatti, T. Giovannini*, S. Corni, C. Cappelli.

J. Chem. Theory Comput., 2023, 19, 3616-3633. DOI: 10.1021/acs.jctc.3c00177.

“QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models”

53. T. Giovannini, C. Cappelli.

Chem. Commun., 2023, 59, 5644-5660. DOI: 10.1039/d2cc07079k

“Continuum vs Atomistic Approaches to Computational Spectroscopy of Solvated Systems”

52. S. Skoko, C. Micheletti, E. Grifoni, F. Egidi, T. Giovannini, A. Pucci, C. Cappelli.

Dyes Pigm., 2023, 215, 111227. DOI: 10.1016/j.dyepig.2023.111227

“Towards a Cost-Effective Modeling of Fluorescence in the Condensed Phase”

51. N. Rojas-Valencia, Natalia, S. Gomez, T. Giovannini, C. Cappelli, A. Restrepo, F. Nunez-Zarur.

J. Phys. Chem. B, 2023, 127, 2146-2155. DOI: 10.1021/acs.jpcb.2c08332

“Water maintains the UV-Vis spectral features during the insertion of anionic naproxen and ibuprofen into model cell membranes”

50. T. Giovannini*, G. Marrazzini, M. Scavino, H. Koch, C. Cappelli.

J. Chem. Theory Comput., 2023, 19, 1446-1456. DOI: 10.1021/acs.jctc.2c00805

“Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems”

49. S. Gomez, P. Lafiosca, F. Egidi, T. Giovannini, C. Cappelli.

J. Chem. Inf. Model., 2023, 63, 1208-1217. DOI: 10.1021/acs.jcim.2c01495

“UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling applied to Doxorubicin intercalated into DNA”

48. S. Zanotto, L. Bonatti, M. F. Pantano, V. Miseikis, G. Speranza, T. Giovannini, C. Coletti, C. Cappelli, A. Tredicucci, A. Toncelli.

ACS Photonics, 2023, 10, 394–400. DOI: 10.1021/acsphotonics.2c01157

“Strain-induced plasmon confinement in polycrystalline graphene”

47. S. Gomez, T. Giovannini, C. Cappelli.

ACS Phys. Chem. Au, 2023, 1, 1-16. DOI: 10.1021/acsphyschemau.2c00050

“Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution”

46. L. Nicoli, T. Giovannini*, C. Cappelli.

J. Chem. Phys., 2022, 157, 214101. DOI: 10.1063/5.0118664

“Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-water Solvatochromic Shifts”

45. L. Goletto, S. Gomez, J. H. Andersen, H. Koch, T. Giovannini*.

Phys. Chem. Chem. Phys., 2022, 24, 27866-27878. DOI: 10.1039/D2CP04512E

“Linear Response Properties of Solvated Systems: A Computational Study”

44. T. Giovannini*, L. Bonatti, P. Lafiosca, L. Nicoli, M. Castagnola, P. Grobas Illobre, S. Corni, C. Cappelli.

ACS Photonics, 2022, 9, 3025−3034. DOI: 10.1021/acsphotonics.2c00761

“Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?”

43. T. Giovannini*, H. Koch.

J. Chem. Theory Comput., 2022, 18, 4806−4813. DOI: 10.1021/acs.jctc.2c00359

“Fragment Localized Molecular Orbitals”

42. S. Gomez, C. Bottari, F. Egidi, T. Giovannini, B. Rossi; C. Cappelli.

J. Phys. Chem. Lett., 2022, 13, 6200-6207. DOI: 10.1021/acs.jpclett.2c01277

“Amide Spectral Fingerprints are Hydrogen Bonding-Mediated”

41. L. Bonatti, L. Nicoli, T. Giovannini*, C. Cappelli.

Nanoscale Adv., 2022, 4, 2294-2302. DOI: 10.1039/D2NA00088A

“In-silico design of graphene plasmonic hot-spots”

40. L. Uribe, S. Gomez, F. Egidi, T. Giovannini, A. Restrepo.

J. Mol. Liq., 2022, 355, 118908. DOI: 10.1016/j.molliq.2022.118908

“Computational hints for the simultaneous spectroscopic detection of common contaminants in water”

39. P. Lafiosca, S. Gomez, T. Giovannini*, C. Cappelli.

J. Chem. Theory Comput., 2022, 18, 1765-1779. DOI: 10.1021/acs.jctc.1c01066

“Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach”

38. S. Gomez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli.

Molecules, 2022, 27, 442. DOI: 10.3390/molecules27020442

“Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman”

37. S. Gomez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli

J. Mol. Liq., 2022, 346, 117841. DOI: 10.1016/j.molliq.2021.117841

“Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution”

36. P. Lafiosca, T. Giovannini, M. Benzi, C. Cappelli

J. Phys. Chem. C, 2021, 125, 23848-23863. DOI: 10.1021/acs.jpcc.1c04716

“Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”

Correction: J. Phys. Chem. C, 2023, 127, 23848-23863. 

35. M. Ambrosetti, S. Skoko, T. Giovannini*, C. Cappelli

J. Chem. Theory Comput., 2021, 17, 7146-7156. DOI: 10.1021/acs.jctc.1c00763

“Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts”

34. J. Fregoni, T. S. Haugland, S. Pipolo, T. Giovannini, H. Koch, S. Corni

Nano Lett., 2021, 21, 6664-6670. DOI: 10.1021/acs.nanolett.1c02162

“Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory”

33. L. Uribe, S. Gomez, T. Giovannini, F. Egidi, A. Restrepo

Phys. Chem. Chem. Phys., 2021, 23, 14857-14872. DOI: 10.1039/D1CP00652E

“An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO-2”

32. F. Egidi, S. Angelico, P. Lafiosca, T. Giovannini, C. Cappelli

J. Chem. Phys., 2021, 154, 164107. DOI: 10.1063/5.0045574

“A polarizable three-layer frozen density embedding/molecular mechanics approach”

31. M. Paolino, T. Giovannini, M. Manathunga, L. Latterini, G. Zampini, R. Pierron, J. Leonard, S. Fusi, G. Giorgi, G. Giuliani, A. Cappelli, C. Cappelli, M. Olivucci

J. Phys. Chem. Lett., 2021, 12, 3875-3884. DOI: 10.1021/acs.jpclett.1c00526

“On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor”

30. L. Goletto, T. Giovannini†, S. D. Folkestad, H. Koch

Phys. Chem. Chem. Phys., 2021, 23, 4413-4425. DOI: 10.1039/D0CP06359B

“Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions”

29. G. Marrazzini, T. Giovannini†*, M. Scavino, F. Egidi, C. Cappelli, H. Koch

J. Chem. Theory Comput., 2021, 17, 791-803. DOI: 10.1021/acs.jctc.0c00940

“Multilevel Density Functional Theory”

28. T. Giovannini*, H. Koch

J. Chem. Theory Comput., 2021, 17, 139-150. DOI: 10.1021/acs.jctc.0c00737

“Energy-Based Molecular Orbital Localization in a Specific Spatial Region”

27. S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli

Molecules, 2020, 25, 5853. DOI: 10.3390/molecules25245853

“Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study”

26. G. Marrazzini, T. Giovannini, F. Egidi, C. Cappelli

J. Chem. Theory Comput., 2020, 16, 6993–7004. DOI: 10.1021/acs.jctc.0c00674

“Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects”

25. T. Giovannini, F. Egidi, C. Cappelli

Phys. Chem. Chem. Phys., 2020, 22, 22864-22879. DOI: 10.1039/D0CP04027D

“Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems”

2020 PCCP HOT Articles

24. T. Giovannini, L. Bonatti, M. Polini, C. Cappelli

J. Phys. Chem. Lett., 2020, 11, 7595–7602. DOI: 10.1021/acs.jpclett.0c02051

“Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures”

23. T. Giovannini, F. Egidi, C. Cappelli

Chem. Soc. Rev., 2020, 49, 5664-5677. DOI: 10.1039/C9CS00464E

“Molecular spectroscopy of aqueous solutions: a theoretical perspective”

Inside Front Cover: 10.1039/D0CS90071K

22. S. D. Folkestad, E. F. Kjonstad, R. H. Myhre, J. H. Andersen, A. Balbi, S. Coriani, T. Giovannini, L. Goletto, T. S. Haugland, A. Hutcheson, I.-M. Hoyvik, T. Moitra, A. C. Paul, M. Scavino, A. S. Skeidsvoll, Å. H. Tveten, H. Koch

J. Chem. Phys., 2020, 152, 184103. DOI: 10.1063/5.0004713

‘‘eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods”

21. L. Bonatti, G. Gil, T. Giovannini*, S. Corni, C. Cappelli

Front. Chem., 2020, 8, 340. DOI: 10.3389/fchem.2020.00340

“Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches”

20. S. Gomez, T. Giovannini, C. Cappelli

Phys. Chem. Chem. Phys., 2020, 22, 5929-5941. DOI: 10.1039/C9CP05420K

“Absorption Spectra of Xanthines in Aqueous Solution: a Computational Study”

19. F. Egidi, T. Giovannini, G. Del Frate, P. M. Lemler, P. H. Vaccaro, C. Cappelli

Phys. Chem. Chem. Phys., 2019, 21, 3644-3655. DOI: 10.1039/C8CP04445G

“A Combined Experimental and Theoretical Study of Optical Rotatory Dispersion for (R)- Glycidyl Methyl Ether in Aqueous Solution”

18. T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli

J. Chem. Phys., 2019, 151, 174104. DOI: 10.1063/1.5121396

“Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes”

17. T. Giovannini, M. Ambrosetti, C. Cappelli

J. Phys. Chem. Lett., 2019, 10, 5823-5829. DOI: 10.1021/acs.jpclett.9b02318

“Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes”

16. T. Giovannini, L. Grazioli, M. Ambrosetti, C. Cappelli

J. Chem. Theory Comput., 2019, 15, 5495-5507. DOI: 10.1021/acs.jctc.9b00574

“Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles”

15. A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli

Phys. Chem. Chem. Phys., 2019, 21, 15504-15514. DOI: 10.1039/C9CP00907H

“Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study”

14. R. Di Remigio, T. Giovannini†*, M. Ambrosetti, C. Cappelli, L. Frediani

J. Chem. Theory Comput., 2019, 15, 4056-4068. DOI: 10.1021/acs.jctc.9b00305

“Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions”

13. T. Giovannini*, A. Puglisi, M. Ambrosetti, C. Cappelli

J. Chem. Theory Comput., 2019, 15, 2233-2245. DOI: 10.1021/acs.jctc.8b01149

“Polarizable QM/MM approach with fluctuating charges and fluctuating dipoles: the QM/FQFµ model”

12. T. Giovannini*, P. Lafiosca, B. Chandramouli, V. Barone, C. Cappelli

J. Chem. Phys., 2019, 150, 124102. DOI: 10.1063/1.5080810

“Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay Between Electrostatics and Non-electrostatic Effects”

11. T. Giovannini, M. Rosa, S. Corni, C. Cappelli

Nanoscale, 2019, 11, 6004-6015. DOI: 10.1039/C8NR09134J

“A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics”

10. T. Giovannini*, M. Macchiagodena, M. Ambrosetti, A. Puglisi, P. Lafiosca, G.Lo Gerfo, F. Egidi, C. Cappelli

Int. J. Quantum Chem., 2019, e25684. DOI: 10.1002/qua.25684

“Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling ”

9. T. Giovannini, M. Ambrosetti, C. Cappelli

Theor. Chem. Acc., 2018, 137, 74. DOI: 10.1007/s00214-018-2247-7

“A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions”

8. T. Giovannini, G. Del Frate, P. Lafiosca, C. Cappelli

Phys. Chem. Chem. Phys., 2018, 20, 9181-9197. DOI: 10.1039/C8CP00487K

“Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution”

7. B. Carlotti, A. Cesaretti, O. Cannelli, T. Giovannini, C. Cappelli, C. Bonaccorso, C. G. Fortuna, F. Elisei, A. Spalletti

J. Phys. Chem. C, 2018, 122, 2285-2296. DOI: 10.1021/acs.jpcc.7b10647

“Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study”

6. O. Cannelli, T. Giovannini, A. Baiardi, B. Carlotti, F. Elisei, C. Cappelli

Phys. Chem. Chem. Phys., 2017, 19, 32544-32555. DOI: 10.1039/C7CP07104C

“Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation”

5. T. Giovannini, P. Lafiosca, C. Cappelli

J. Chem. Theory Comput., 2017, 13, 4854-4870. DOI: 10.1021/acs.jctc.7b00776

“A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches”

4. T. Giovannini, M. Olszowka, F. Egidi, J. R. Cheeseman, G. Scalmani, C. Cappelli

J. Chem. Theory Comput., 2017, 13, 4421-4435. DOI: 10.1021/acs.jctc.7b00628

“Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems”

3. T. Giovannini, M. Olszowka, C. Cappelli

J. Chem. Theory Comput., 2016, 12, 5483-5492. DOI: 10.1021/acs.jctc.6b00768

“Effective fully polarizable QM/MM approach to model vibrational circular dichroism spectra of systems in aqueous solution”

2. L. N. Vidal, T. Giovannini, C. Cappelli

J. Phys. Chem. Lett., 2016, 7, 3585-3590. DOI: 10.1021/acs.jpclett.6b01756

“Can the resonance raman optical activity display sign alternation?”

1. F. Egidi, T. Giovannini, M. Piccardo, J. Bloino, C. Cappelli, V. Barone

J. Chem. Theory Comput., 2014, 10, 2456-2464. DOI: 10.1021/ct500210z

“Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol”