FPM3 - First Principles Modeling of Molecules and Materials

Prof. Orlando Crescenzi

Room 1N-40; phone +39-081674206; Email orlando.crescenzi@unina.it

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Prof. Michele Pavone

Room 1N-41; phone +39-081674210; Email michele.pavone@unina.it;

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Dr. Ana Belén Muñoz García

Room 1N-39; phone +39-081674202; Email anabelen.munozgarcia@unina.it;

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Research:

The FPM3 scientific activity is devoted to the development, validation and application of computational modeling tools based on quantum mechanics (QM), mostly within the framework of Density Functional Theory (DFT). The aim of FPM3 is to provide reliable and accurate prediction of QM processes in complex chemical systems, from optical and magnetic spectroscopic properties to heterogeneous catalysis and energy conversion devices. The research topics that are currently under investigation include the following subjects:

• Theoretical prediction of structural and spectroscopic properties of organic molecules

• Ab initio modeling of organic and enzymatic reactions

• Electronic properties of nanostructured materials for energy conversion

• Photo-catalysis at heterogeneous functional interfaces

• Materials degradation in Cultural Heritage masterpieces

• Density Functional Embedding Theory for extended hybrid materials