Computational approaches to Materials and Environmental Sciences

Computational approaches to Materials and Environmental Sciences

 Our research activity mainly focuses on the computational and theoretical study of molecular and solid-state systems with applications in materials and environmental sciences.

Research topics

• Multicomponent Oxide Glasses

• Solid State Electrolytes for All Solid-State Batteries

• Modeling and simulation of catalytic reactions

• Zeolites, oxides, single atom catalysts simulations

• Supramolecular catalysis simulation

• Computational molecular spectroscopy and modeling

• Enzymes for the hydrolysis of plastics

• Charge, Spin, and Excited-State Dynamics in Molecular and Chiral Systems

• Electronic, Optical, and Frictional Properties in Crystalline and Quasicrystalline Materials
   

Researchers: Francesco Faglioni; Maria Cristina Menziani; Francesco Muniz-Miranda; Alfonso Pedone; Giovannimaria Piccini; Davide Vanossi