Cristofaro, S.; Brandt, D.; Lemaur, V.; Hwang, K. -H.; Fruk, L.; Venkateshvaran, D.; Muccioli, L.; Orlandi, S.; Olivier, Y., Assessing the influence of nanoscale morphology on the mechanical properties of semiconducting polymers, «JOURNAL OF MATERIALS CHEMISTRY. C», 2025, 13, pp. 15506 - 15518 [articolo]
Adenusi, H.; Muccioli, L.; Lanciotti, M.; Hegde, M.; Dingemans, T. J.; Samulski, E. T.; Vita, F.; Francescangeli, O., Insights into the nanostructuring and phase behaviour of an all-aromatic prototypical nematic liquid crystal, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2025, 27, pp. 15321 - 15330 [articolo]
Aleotti, Flavia; Soprani, Lorenzo; Rodríguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fabio; Rivalta, Ivan; Orlandi, Silvia; Canè, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca, Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications, «MOLECULAR SYSTEMS DESIGN & ENGINEERING», 2025, 10, pp. 13 - 18 [articolo]Open Access
Lorini, E.; Walzer, K.; Pfeiffer, M.; Muccioli, L., MYTHOS: A Python Interface for Surface Crystal Structure Prediction of Organic Semiconductors, «JOURNAL OF CHEMICAL INFORMATION AND MODELING», 2025, 65, pp. 7619 - 7631 [articolo]
Dellai, A.; Muccioli, L.; Castet, F.; Tonnelé, C., Second Harmonic Response of Azobenzene Self-Assembled Monolayers: the Effect of Push/Pull Substitution, «JOURNAL OF PHYSICAL CHEMISTRY. C», 2025, 129, pp. 8417 - 8428 [articolo]
Jia, Xiangkun; Soprani, Lorenzo; Londi, Giacomo; Hosseini, Seyed Mehrdad; Talnack, Felix; Mannsfeld, Stefan; Shoaee, Safa; Neher, Dieter; Reineke, Sebastian; Muccioli, Luca; D'Avino, Gabriele; Vandewal, Koen; Beljonne, David; Spoltore, Donato, Molecularly induced order promotes charge separation through delocalized charge-transfer states at donor-acceptor heterojunctions, «MATERIALS HORIZONS», 2024, 11, pp. 173 - 183 [articolo]Open Access
Cristofaro, Silvia; Querciagrossa, Lara; Soprani, Lorenzo; Fraccia, Tommaso P.; Bellini, Tommaso; Berardi, Roberto; Arcioni, Alberto; Zannoni, Claudio; Muccioli, Luca; Orlandi, Silvia, Simulating the Lyotropic Phase Behavior of a Partially Self-Complementary DNA Tetramer, «BIOMACROMOLECULES», 2024, 25, pp. 3920 - 3929 [articolo]Open Access
Fanciullo G.; Orlandi S.; Klymchenko A.S.; Muccioli L.; Rivalta I., Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations, «MOLECULES», 2023, 28, Article number: 4742, pp. 1 - 13 [articolo]Open Access
Lorini, Emilio; Soprani, Lorenzo; Muccioli, Luca, Cocrystal Growth in Organic Semiconductor Thin Films: Simulation of Pentacene, Perfluoropentacene, and Their 1:1 Blend Deposited On Graphite, «ADVANCED THEORY AND SIMULATIONS», 2023, 6, Article number: 2300080, pp. 1 - 12 [articolo]Open Access
Li, Qian; Moussallem, Chady; Castet, Frédéric; Muccioli, Luca; Dourges, Marie-Anne; Toupance, Thierry; Nicolas, Yohann, Direct Triple Annulations: A Way to Design Large Triazastarphenes with Intertwined Hexagonal Packing, «ORGANIC LETTERS», 2022, 24, pp. 344 - 348 [articolo]Open Access
Cranston, Rosemary R.; King, Benjamin; Dindault, Chloé; Grant, Trevor M.; Rice, Nicole A.; Tonnelé, Claire; Muccioli, Luca; Castet, Frédéric; Swaraj, Sufal; Lessard, Benoît H., Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors, «JOURNAL OF MATERIALS CHEMISTRY. C», 2022, 10, pp. 485 - 495 [articolo]Open Access
Castet, Frédéric; Tonnelé, Claire; Muccioli, Luca; Champagne, Benoît, Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics, «ACCOUNTS OF CHEMICAL RESEARCH», 2022, 55, pp. 3716 - 3726 [articolo]Open Access
van der Lee, Arie; Polentarutti, Maurizio; Roche, Gilles H.; Dautel, Olivier J.; Wantz, Guillaume; Castet, Frédéric; Muccioli, Luca, Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2022, 13, pp. 406 - 411 [articolo]
De Nicola A.; Correa A.; Giunchi A.; Muccioli L.; D'Avino G.; Kido J.; Milano G., Bidimensional H-Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor, «ADVANCED THEORY AND SIMULATIONS», 2021, 4, Article number: 2000302, pp. 1 - 9 [articolo]Open Access
Segatta F.; Russo M.; Nascimento D.R.; Presti D.; Rigodanza F.; Nenov A.; Bonvicini A.; Arcioni A.; Mukamel S.; Maiuri M.; Muccioli L.; Govind N.; Cerullo G.; Garavelli M., In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 7134 - 7145 [articolo]Open Access
