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Combined DFT/MD Protocol for the Simulation of Organic Polymers

The recent interest in the investigation of Organic Polymers stems from their possible applications in low-cost, low-environmental impact, lightweight and large-area flexible devices, as an alternative to the widely used inorganic materials. Example of applications include Organic Thin Film Transistors (OTFTs) and Organic Solar Cells (OSCs). This research line is firmly based on a multiscale approach: the level of theory depends on the experimental quantity of interest and the questions posed by the design and application of this new class of materials.

In this context, computational techniques represent a powerful tool that allows the elucidation of the molecular rationale and the physical phenomena that regulate the transport properties and the structure-property relationship for this class of materials. Theoretical models range from very coarse grained representations of the device to classical molecular dynamics (MD) simulations and the detailed quantum chemistry calculations, based on Density Functional Theory (DFT).

In particular, we have successfully developed and applied a computational approach involving classical and quantum calculations and exploiting the Marcus theory to shed light on the structure–property relationship that rules charge and exciton transport in various systems in both crystalline and amorphous phases. Within this research line, we aim at a further improvement and generalization of this computational protocol, in order to investigate novel materials that would optimize OTFT- and OSC-based devices.


  • D. Alberga, I. Ciofini, G. F. Mangiatordi, A. Pedone, G. Lattanzi, J. Roncali and C. Adamo, Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: a Theoretical Investigation, Chem. Mat. 29, 673-681 (2017)
  • Macchia, D. Alberga, K. Manoli, G. F. Mangiatordi, M. Magliulo, G. Palazzo, F. Giordano, G. Lattanzi and L. Torsi, Organic biolectronics probing conformational changes in surface confined proteins, Sci. Rep. 6:28085 (2016)
  • D. Alberga, G. F. Mangiatordi, F. Labat, I. Ciofini, O. Nicolotti, G. Lattanzi and C. Adamo, Theoretical Investigation of Hole Transporter Materials for Energy Devices, J. Phys. Chem. C 119, 23890-23898 (2015)
  • D. Alberga, G. F. Mangiatordi, A. Motta, O. Nicolotti and G. Lattanzi, Effects of Different Self Assembled Monolayers on Thin-Film Morphology: a Combined DFT/MD Simulation Protocol, Langmuir 31, 10693-10701 (2015)
  • D. Alberga, A. Perrier, I. Ciofini, G. F. Mangiatordi, G. Lattanzi and C. Adamo, Morphological and charge transport properties of Amorphous and Crystalline P3HT and PBTTT: Insights From Theory, Physical Chemistry Chemical Physics 17, 18742-18750 (2015)
  • D. Y. Mulla, E. Tuccori, M. Magliulo, G. Lattanzi, G. Palazzo, K. Persaud and L. Torsi, Capacitance modulated transistor detects odorant binding protein chiral interactions, Nature Communications 6:6010 (2015)
  • D. Alberga, G. F. Mangiatordi, L. Torsi and G. Lattanzi. Effects of Annealing and Residual Solvents on Amorphous P3HT and PBTTT Films. Journal of Physical Chemistry. C, Nanomaterials and Interfaces 118, 8641-8655 (2014)