PADULA, DANIELE
PADULA, DANIELE
Dipartimento di Biotecnologie, Chimica e Farmacia
A chemical/computational approach to the determination of absolute configuration of flexible and transparent molecules: Aliphatic diols as a case study
2008-01-01 Tartaglia, S.; Padula, D.; Scafato, P.; Chiummiento, L.; Rosini, C.
A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
2015-01-01 Padula, D.; Lahoz, I. R.; Diaz, C.; Hernandez, F. E.; Di Bari, L.; Rizzo, A.; Santoro, F.; Cid, M. M.
A computational perspective on the reactivity of π‐spacers in self‐immolative elimination reactions
2024-01-01 Padula, Daniele
A novel bioresponsive self-immolative spacer based on aza-quinone methide reactivity for the controlled release of thiols, phenols, amines, sulfonamides or amides
2024-01-01 Ermini, Elena; Brai, Annalaura; Cini, Elena; Finetti, Federica; Giannini, Giuseppe; Padula, Daniele; Paradisi, Lucrezia; Poggialini, Federica; Trabalzini, Lorenza; Tolu, Paola; Taddei, Maurizio
A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches
2025-01-01 Daoud, Razan E.; Veglianti, Simone; Piras, Anna; Semmeq, Abderrahmane; Giannini, Samuele; Prampolini, Giacomo; Padula, Daniele
A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states
2016-01-01 Padula, D.; Santoro, F.; Pescitelli, G.
Accurate quantum-mechanically derived force-fields through a fragment-based approach: balancing specificity and transferability in the prediction of self-assembly in soft matter
2022-01-01 Greff da Silveira, Leandro; Livotto, Paolo Roberto; Padula, Daniele; Vilhena, J G; Prampolini, Giacomo
Amplification of the chiroptical response of UV-Transparent amines and alcohols by: N-phthalimide derivatization enabling absolute configuration determination through ECD computational analysis
2020-01-01 Padula, D.; Mazzeo, G.; Santoro, E.; Scafato, P.; Belviso, S.; Superchi, S.
Analysis of the electronic circular dichroism spectrum of (-)-[9](2,5)pyridinophane
2012-01-01 Padula, D.; Di Bari, L.; Santoro, F.; Gerlach, H.; Rizzo, A.
Anticooperative self-assembly of perylene diimide dyes in water unveiled by advanced molecular dynamics simulations
2025-01-01 Cantina, Marta; Padula, Daniele; Segalina, Alekos; Giannini, Samuele; Santoro, Fabrizio; Prampolini, Giacomo; Pastore, Mariachiara
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
2023-01-01 Padula, D.; Landi, A.; Prampolini, G.
Automated QM/MM screening of rhodopsin variants with enhanced fluorescence
2023-01-01 Pedraza-González, Laura; Barneschi, Leonardo; Marszałek, Michał; Padula, Daniele; De Vico, Luca; Olivucci, Massimo
Bright Frenkel Excitons in Molecular Crystals: A Survey
2021-01-01 Nematiaram, T.; Padula, D.; Troisi, A.
Carrier Tunneling from Charge Transfer States in Organic Photovoltaic Cells
2021-01-01 Devizis, A.; Gelzinis, A.; Chmeliov, J.; Diethelm, M.; Endriukaitis, L.; Padula, D.; Hany, R.
Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics
2017-01-01 Padula, D.; Lee, M. H.; Claridge, K.; Troisi, A.
Circularly Polarized Luminescence from an Inverted Singlet–Triplet Chiral Dye
2025-01-01 Altinier, Alessandro; Machalska, Ewa; Fortunati, Ilaria; Raulin, Melvin; Zonta, Cristiano; Mazzeo, Giuseppe; Longhi, Giovanna; Fusè, Marco; Wurst, Klaus; Veglianti, Simone; De Vico, Luca; Padula, Daniele
Combined use of three forms of chiroptical spectroscopies in the study of the absolute configuration and conformational properties of 3- phenylcyclopentanone, 3-phenylcyclohexanone, and 3-phenylcycloheptanone
2013-01-01 Scafato, P.; Caprioli, F.; Pisani, L.; Padula, D.; Santoro, F.; Mazzeo, G.; Abbate, S.; Lebon, F.; Longhi, G.
Combining electronic and structural features in machine learning models to predict organic solar cells properties
2019-01-01 Padula, D.; Simpson, J. D.; Troisi, A.
Computational Design of (B)Chl Models: Structural and Chemical Modifications toward Enriched Properties
2025-01-01 Daoud, Razan; Orlando, Anna; Rampino, Alberto; Tretti, Matteo; Desando, Massimo; Padula, Daniele; Hansen, Thorsten; De Vico, Luca
Computational identification of novel families of nonfullerene acceptors by modification of known compounds
2021-01-01 Zhao, Z. -W.; Omar, Oh.; Padula, D.; Geng, Y.; Troisi, A.