Embedlab - Molecular properties of systems embedded in external environments

The group's activities have focused on the implementation of the two projects funded by the European Commission within the H2020 ITN-COSINE and ERC-GEMS programme. The members have participated extensively as "invited speakers" and "contributors", in international conferences.

Research projects:

-Project H2020-MSCA-ITN-2017 Grant Number: 765739 «COSINE- Training network for COmputational Spectroscopy In Natural sciences and Engineering».
-Coordinated internal project year 2016 "A multi-scale approach to surface-enhanced Raman scattering".

Awards and acknowledgments:

• International award “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

Conferences and  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

Publications

• 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