Alfonso Pedone
Associate Professor in Physical Chemistry at the Department of Chemical and Geological Sciences of the University of Modena and Reggio Emilia since 31 October 2015 (http://www.researcherid.com/rid/C-6286-2014).
N° of years publishing: 20; >150 papers: 85% papers published in Q1 ranking journals, 70% papers First/Corresponding/last author, 7 book chapters, H-index: 42 (Scopus), Total Citations: > 5700.
My research activity focuses on computer simulations utilizing classical, quantum mechanical, and multiscale methods to study a diverse range of materials, including inorganic materials such as zeolites, clays, glasses, and glass-ceramics, as well as organic molecular crystals and nanomaterials. These materials are explored for their applications in nanomedicine, biomaterials, nanoelectronics, energy conversion, and the confinement of radioactive waste. A primary area of my research is the simulation of multicomponent oxide glasses and glass-ceramics. This involves developing and applying methods to simulate their structure, transport properties (such as ionic conductivity, mobility, and viscosity), electronic properties, mechanical properties (including elastic moduli and fracture mechanisms), thermodynamical properties, chemical durability (surface reactivity), and crystal nucleation.
Additionally, I am interested in computational spectroscopy, focusing on developing protocols and codes for simulating solid-state NMR spectra, UV-Vis absorption and emission spectra, and the excited state dynamics of dye molecules in solutions and embedded in various inorganic matrices. My domain of competence includes Density Functional Theory (DFT) and Time-Dependent DFT, hybrid QM/QM’ and QM/MM methods, full atomistic and coarse-grained molecular dynamics simulations, and metadynamics.
