Computational and theoretical chemistry

The study of physical and chemical processes at a molecular and supramolecular level, including reactions mechanisms, with quantum mechanical, classical mechanical and statistical thermodynamical tools.

People

Angela Acocella

Junior assistant professor (fixed-term)

keywords: computational chemistry, ab-initio simulation, charge transfer, spectroscopic properties, self-assembly,
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Riccardo Amorati

Associate Professor

keywords: free radicals, radical kinetics, nanoantioxidants, antioxidants
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Matteo Calvaresi

Associate Professor

keywords: Nanotechnology, Fullerenes, Carbon nanoparticles, Nanomedicine, Computational Chemistry
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Luca Evangelisti

Senior assistant professor (fixed-term)

keywords: Rotational spectroscopy, Molecular structure, Molecular modeling, Cheminformatics
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Jacopo Fadanni

PhD Student

keywords: Computational chemistry, Data analysis
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Francesca Lugli

Junior assistant professor (fixed-term)

keywords: computational chemistry, Molecular Dynamics simulations, DPD, Brownian Dynamics, Signal Processing and Analysis,
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Tainah Dorina Marforio

Adjunct professor

Research fellow

keywords: Organic Computational Chemistry

Assimo Maris

Associate Professor

keywords: Spectroscopy, Molecular modeling, Molecular structure, Intra- and inter- molecular large amplitude motions, Molecular
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Mattia Melosso

Adjunct professor

Research fellow

keywords: Rotational spectroscopy, Interstellar molecules
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Fabrizia Negri

Full Professor

keywords: computational chemistry, quantum-chemical methods, kinetic monte carlo, organic semiconductors, charge transport,
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Marco Severi

PhD Student

keywords: theoretical chemistry, computational chemistry, quantum entanglement