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 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.
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.
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 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.
Concurrent Optimization of Organic Donor–Acceptor Pairs through Machine Learning
2019-01-01 Padula, D.; Troisi, A.
Diastereoselective recognition of α-mannoside by hemicryptophane receptors
2015-01-01 Schmitt, A.; Chatelet, B.; Padula, D.; Di Bari, L.; Dutasta, J. -P.; Martinez, A.
Diversonol and blennolide derivatives from the endophytic fungus Microdiplodia sp.: Absolute configuration of diversonol
2011-01-01 Siddiqui, I. N.; Zahoor, A.; Hussain, H.; Ahmed, I.; Ahmad, V. U.; Padula, D.; Draeger, S.; Schulz, B.; Meier, K.; Steinert, M.; Kurtan, T.; Florke, U.; Pescitelli, G.; Krohn, K.
Electronic circular dichroism in exciton-coupled dimers: Vibronic spectra from a general all-coordinates quantum-dynamical approach
2013-01-01 Padula, D.; Picconi, D.; Lami, A.; Pescitelli, G.; Santoro, F.
Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity
2020-01-01 Omar, O. H.; Padula, D.; Troisi, A.