The Computational Chemistry Laboratory of Organic Materials focuses on the theoretical investigation and atomistic modeling of molecular systems and complex organic materials. The research activity is centered on the development of models and the application of quantum-mechanical and advanced simulation methods to understand electronic structure, optical properties, reactivity, and molecular-scale dynamics.
Through multiscale simulations, the laboratory investigates functional materials, interfaces, and organic aggregates, with particular emphasis on spectroscopic properties and electronic phenomena. The goal is to provide quantitative interpretations and predictive tools to support the rational design of new materials for optoelectronic and energy-related applications.
Prof. Daniele Padula
Simone Veglianti, PhD student
Alessio Gennai, Research Fellow
Noemi Romagnoli, Research Fellow
Prof. Alessandro Troisi (University of Liverpool, UK): computational identification of organic materials for energy-related applications (photovoltaic cells, OLEDs).
Prof. Frank Nüesch, Dr. Roland Hany (Empa, Dübendorf, Switzerland): development of polymethine chromophores for optoelectronic devices (photovoltaic cells, OLEDs).
Dr. Giacomo Prampolini (ICCOM–CNR, Pisa, Italy): MM parameterization of chromophores based on QM data; effects of alkyl chains on the structural and electronic properties of organic semiconductors; phase transitions in liquid crystals; development of force fields for polymers.
Dr. Alessandro Landi (University of Salerno, Italy): investigation of charge and exciton transport in photovoltaic cells, OLEDs, and organic-based transistors.
Dr. Samuele Giannini (University of Pisa, Italy): study of photophysical processes in optoelectronic devices and organic aggregates.
Prof. Marco Fusè (University of Brescia, Italy) and Prof. Cristiano Zonta (University of Padua, Italy): development of chromophores that violate Hund’s rule for next-generation OLEDs.