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.

Research groups

Projects
- Nano-Carbo-Cat: New Approaches in Nanocarbo-catalysis for organic transformations

Research labs
- Computational chemistry lab

People

Angela Acocella

Junior assistant professor (fixed-term)

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

Riccardo Amorati

Associate Professor

keywords: free radicals, radical kinetics, nanoantioxidants, antioxidants

Matteo Calvaresi

Associate Professor

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

Luca Evangelisti

Associate Professor

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

Jacopo Fadanni

Research fellow

Teaching tutor

keywords: Computational chemistry, Data analysis

Daniele Fazzi

Senior assistant professor (fixed-term)

Francesca Lugli

Junior assistant professor (fixed-term)

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

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

Fabrizia Negri

Full Professor

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

Marco Severi

PhD Student

keywords: theoretical chemistry, light-matter interactions, cavity QED, electrostatic catalysis

Computational and theoretical chemistry

Research groups

Projects

Research labs

People