Cappelli C - Search Results

1

Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures.

Lafiosca P, Giovannini T, Benzi M, Cappelli C. Lafiosca P, et al. Among authors: cappelli c. J Phys Chem C Nanomater Interfaces. 2021 Nov 4;125(43):23848-23863. doi: 10.1021/acs.jpcc.1c04716. Epub 2021 Oct 26. J Phys Chem C Nanomater Interfaces. 2021. PMID: 34765073 Free PMC article.

2

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.

Egidi F, Giovannini T, Piccardo M, Bloino J, Cappelli C, Barone V. Egidi F, et al. Among authors: cappelli c. J Chem Theory Comput. 2014 Jun 10;10(6):2456-2464. doi: 10.1021/ct500210z. J Chem Theory Comput. 2014. PMID: 26550004 Free PMC article.

3

Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?

Vidal LN, Giovannini T, Cappelli C. Vidal LN, et al. Among authors: cappelli c. J Phys Chem Lett. 2016 Sep 15;7(18):3585-90. doi: 10.1021/acs.jpclett.6b01756. Epub 2016 Aug 30. J Phys Chem Lett. 2016. PMID: 27564581

4

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.

Giovannini T, Olszòwka M, Cappelli C. Giovannini T, et al. Among authors: cappelli c. J Chem Theory Comput. 2016 Nov 8;12(11):5483-5492. doi: 10.1021/acs.jctc.6b00768. Epub 2016 Oct 14. J Chem Theory Comput. 2016. PMID: 27704812

5

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

Giovannini T, Olszówka M, Egidi F, Cheeseman JR, Scalmani G, Cappelli C. Giovannini T, et al. Among authors: cappelli c. J Chem Theory Comput. 2017 Sep 12;13(9):4421-4435. doi: 10.1021/acs.jctc.7b00628. Epub 2017 Aug 18. J Chem Theory Comput. 2017. PMID: 28767240

6

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

Giovannini T, Lafiosca P, Cappelli C. Giovannini T, et al. Among authors: cappelli c. J Chem Theory Comput. 2017 Oct 10;13(10):4854-4870. doi: 10.1021/acs.jctc.7b00776. Epub 2017 Sep 29. J Chem Theory Comput. 2017. PMID: 28898079

7

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation.

Cannelli O, Giovannini T, Baiardi A, Carlotti B, Elisei F, Cappelli C. Cannelli O, et al. Among authors: cappelli c. Phys Chem Chem Phys. 2017 Dec 13;19(48):32544-32555. doi: 10.1039/c7cp07104c. Phys Chem Chem Phys. 2017. PMID: 29188840

8

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

Giovannini T, Del Frate G, Lafiosca P, Cappelli C. Giovannini T, et al. Among authors: cappelli c. Phys Chem Chem Phys. 2018 Apr 4;20(14):9181-9197. doi: 10.1039/C8CP00487K. Phys Chem Chem Phys. 2018. PMID: 29561004

9

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution.

Egidi F , Giovannini T , Del Frate G , Lemler PM , Vaccaro PH , Cappelli C . Egidi F , et al. Among authors: cappelli c. Phys Chem Chem Phys. 2019 Feb 13;21(7):3644-3655. doi: 10.1039/c8cp04445g. Phys Chem Chem Phys. 2019. PMID: 30383044

10

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics.

Giovannini T, Rosa M, Corni S, Cappelli C. Giovannini T, et al. Among authors: cappelli c. Nanoscale. 2019 Mar 28;11(13):6004-6015. doi: 10.1039/c8nr09134j. Nanoscale. 2019. PMID: 30869089

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