Publications
Selected applications performed by the authors
(Bacterio)Chlorophylls - effect of chromophore distortion on optical properties
Daoud, R. E., Orlando, A., Rampino, A., Tretti, M., Desando, M., Padula, D., Hansen, T., De Vico, L. "Computational Design of (B)Chl Models: Structural and Chemical Modifications toward Enriched Properties", J. Phys. Chem. B, XXXX, XXX, XXX-XXX (2024). https://doi.org/10.1021/acs.jpcb.4c06914
Organic Semiconductors in Condensed Phases - effect of morphology on fundamental electronic processes
Padula, D., Barneschi, L., Landi, A. "Multiscale Modeling of Charge Transport in Organic Semiconductors: Assessing the Validity of the Harmonic Approximation for Low-Frequency Vibrations", J. Phys. Chem. C, XXXX, XXX, XXX-XXX (2024). https://pubs.acs.org/doi/10.1021/acs.jpcc.4c06790
Padula, D., Barneschi, L., Peluso, A., Cinaglia, T., Landi, A. "Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals", J. Mater. Chem. C, 11, 12297-12306 (2023). https://doi.org/10.1039/D3TC02235H
Padula, D., Landi, A., Prampolini G. "Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors", Energy Adv., 2, 1215-1224 (2023). https://doi.org/10.1039/D3YA00149K
Landi, A., Padula, D., Peluso, A. "Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems", ACS Appl. Energy Mater., 7, 707-714 (2024). https://doi.org/10.1021/acsaem.3c02790
Landi, A., Padula, D. "Multiple charge separation pathways in new-generation non-fullerene acceptors: a computational study", J. Mater. Chem. A., 9, 24849-24856 (2021). https://doi.org/10.1039/D1TA05664F
Polymer aggregation - chirality transfer from stereocentres to supramolecular structures
Romagnoli, N., Padula, D. "Genesis of the Chirality of Polythiophene Aggregates from Classical Molecular Dynamics", J. Phys. Chem. C, XXXX, XXX, XXX-XXX (2024). https://doi.org/10.1021/acs.jpcc.4c06076
Organic dyes in solution – non phenomenological prediction of absorption spectral shapes
Cerezo, J., Garcìa-Iriepa, C., Santoro, F., Navizet, I., Prampolini, G. “Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue.”, Phys. Chem. Chem. Phys., 23, 5007 (2023). https://doi.org/10.1039/D2CP05701H
Intramolecular H-bond in solution : solvents effects on catechol binding affinity
Ferretti, A., Campetella, M., Prampolini, G. “Solvent effects on catechol’s binding affinity: investigating the role of the intra-molecular hydrogen bond through a computational multi-level approach.”, Phys. Chem. Chem. Phys., 25, 2523 (2023). https://doi.org/10.1039/D2CP04500A
Poly-pyrene – single molecule mechanical lifting
Pawlak, R., et al. “Sequential Bending and Twisting around C–C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer.” Nano Lett., 20, 652 (2020). https://doi.org/10.1021/acs.nanolett.9b04418
Z907 – heteroleptic transition compound for DSSC: dynamical and environmental effects
Prampolini, G., Ingrosso, F., Cerezo, J., Iagatti, A., Foggi, P and Pastore, M. “Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics.” J. Phys. Chem. Lett., 10, 2885 (2019). https://doi.org/10.1021/acs.jpclett.9b00944
Prampolini, G., Ingrosso, F., Segalina, A., Caramori, S., Foggi, P. and Pastore, M. “Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT.” J. Chem. Theor. and Comput., 15, 529 (2019). https://doi.org/10.1021/acs.jctc.8b01031
Anthocyanidines – absorption properties and solvatochromism
Cacelli, I., Ferretti, A., and Prampolini, G.. “Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach.” Theor. Chem. Acc., 135, 156 (2016). https://doi.org/10.1007/s00214-016-1911-z
Fe-cyanides ions – 2D-IR spectroscopy for ions in solution
G. Prampolini, P. Yu, S. Pizzanelli, I. Cacelli, F. Yang, J. Zhao, and J. Wang “Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy” J. Phys. Chem. B, 118 14899 (2014). http://dx.doi.org/10.1021/jp511391b
Nfo-TEMPO – organic dye, solvated and grafted onto polymer matrices
N. De Mitri, S. Monti, G. Prampolini and V. Barone “Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach” Chem. Theory and Comput., 9, 4507 (2013). https://pubs.acs.org/doi/10.1021/ct4005799
G. Prampolini, S. Monti, N. De Mitri and V. Barone “Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties” Chem. Phys. Lett., 601, 134 (2014). http://www.sciencedirect.com/science/article/pii/S0009261414002632
N. De Mitri, G. Prampolini, S. Monti and V. Barone “Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle” Phys.Chem.Chem.Phys., 16, 16573 (2014). http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01828a
Tritc – organic dye, solvated and embedded in silica nanoparticles
V. Barone, J. Bloino, S. Monti, A. Pedone and G. Prampolini “Theoretical Multilevel Approach for studying the Photophysical Properties of Organic Dyes in solution” Phys. Chem. Chem. Phys., 12, 10550 (2010). http://xlink.rsc.org/?DOI=c002722g
V. Barone, J. Bloino, S. Monti, A. Pedone and G. Prampolini “Fluorescence Spectra of Organic Dyes in Solution: A Time Dependent Multilevel Approach” Phys. Chem. Chem. Phys., 13, 2160 (2011). http://xlink.rsc.org/?DOI=C0CP01320J
A. Pedone, G. Prampolini, S. Monti, and V. Barone “Realistic modeling of fluorescent dye-doped silica nanoparticles: A step toward the understanding of their enhanced photophysical properties” Chem. Mater., 23, 5016 (2011). http://pubs.acs.org/doi/abs/10.1021/cm202436b