Embedlab - Molecular properties of systems embedded in external environments

Le attività del gruppo si sono rivolte alla implementazione dei due progetti finanziati dalla Commissione Europea all'interno del programma H2020 ITN-COSINE e ERC-GEMS. Vi è stata ampia partecipazione, come "invited speakers" e "contributors", a convegni internazionali.

Progetti di ricerca:

• Progetto H2020-MSCA-ITN-2017 Grant Number: 765739 « COSINE- Training network for COmputational Spectroscopy In Natural sciences and Engineering ».
• Progetto interno coordinato anno 2016 “A multi-scale approach to surface-enhanced Raman scattering”.

Premi e riconoscimenti:

• Premio internazionale “Philip J. Stephens Award on Vibrational Optical Activity” 2018 per l’articolo 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., 2016, 12, 5483.
• 2018 PCCP Hot Articles: Battisti A, Ambrosetti M, Ruggeri G, Cappelli C, Pucci A “ A 4,4'-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations!.

Convegni e Workshops:

• Workshop “International Workshop Modern Aspects of Computational Spectroscopy – MACS17, organizzato da gruppo e tenuto alla Scuola nel Novembre 2018.
• Congresso della divisione di chimica teorica e computazionale 2018, Trieste (Italia), partecipazione con contributed talk di T. Giovannini.
• 6th International Conference on Vibrational Optical Activity, Brescia (Italia), C. Cappelli Invited plenary speaker e partecipazione con contributed talk di T. Giovannini.
• Theoretical Chemistry and Computational Modelling, Final Workshop ITN-EJD, Pisa (Italia), contributed talk di T. Giovannini.
• Workshop “Modeling Metal-based nanoparticles: environment and dynamical effects”, Grenoble, Dicembre 2018, partecipazione e presentazione poster di Matteo Ambrosetti.
• Euchems 2018, Liverpool (UK), August 2018. C. Cappelli, invited speaker.
• 255th ACS National Meeting, Symposium on “Chirality from Molecules to Materials”, New Orleans, LA, USA, March 2018; C. Cappelli, invited speaker.
• Congresso PPES2018 presso Università di Pisa, Giugno 2018: C. Cappelli Chair di una sessione, A. Puglisi contributed talk.
• C. Cappelli: partecipazione come speaker al “General Meeting” e come rappresentante ufficiale italiano al Management Committee della Cost Action Molim, Budapest, Aprile 2018.
• C. Cappelli: partecipazione a “Astro Winter Modeling” presso Università di Bologna

Summer School: - Scuola MOLSIM 2018, Gennaio 2018, partecipazione da parte di Matteo Ambrosetti 

Pubblicazioni

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 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

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. 2021, DOI: 10.1021/acs.jpclett.1c00526

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

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

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

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

S. A. Gomez, N. Rojas-Valencia, S. Gomez, F. Egidi, C. Cappelli, A. Restrepo “Binding of SARS–CoV–2 to cell receptors: a tale of molecular evolution”, ChemBioChem. 2020, DOI: 10.1002/cbic.20200061. T. Giovannini,

L. Bonatti, M. Polini, C. Cappelli “Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures“, J. Phys. Chem. Lett. 2020, DOI: 10.1021/acs.jpclett.0c02051. T. Giovannini, F. Egidi, C. Cappelli “Molecular Spectroscopy of Aqueous Solutions: a Theoretical Perspective”, Chem. Soc. Rev. 2020, DOI: 10.1039/C9CS00464E.

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.

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

N. Rojas-Valencia, S. Gomez, S. Montillo, M. Manrique-Moreno, C. Cappelli, C. 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 .

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 .

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.

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.

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.

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, DOI: 10.1039/C9CP00907H. 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.

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

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

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

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

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

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., 2018, DOI: 10.1002/qua.25684