Theoretical chemical physics of complex interfaces of relevance to the environment
Ph.D., Theoretical Physical Chemistry, University of Rome "La Sapienza"
Postdoc, Quantum dynamics in the condensed phase, University of Utah
Postdoc, Theoretical modeling and spectroscopy of helium droplets, University of California, Berkeley
Laurea, Chemistry, University of Rome "La Sapienza"
Awards and Academic Honors
Our interests lie in investigating and characterizing physico-chemical processes at complex interfaces of relevance to the environment through theoretical and computational modeling.
Primary Research Area
Computational and Theoretical
Atmospheric and Environmental
- F. Paesani, "Water in metal-organic frameworks: Structure and diffusion of H2O in MIL-53(Cr) from quantum simulations", Mol. Simul. 38, 631 (2012). Invited article. Cover of the issue 7-9, Vol. 38.
- J. Cirera and F. Paesani, "Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin change systems", Inorg. Chem. 51, 8194 (2012).
- J. Cirera, J.C. Sung, P. Howland and F. Paesani, "The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)", J. Chem. Phys. 137, 054704 (2012).
- J.S. Grosch and F. Paesani, "Molecular level characterization of the breathing behavior of the jungle-gym-type DMOF-1 metal organic framework", J. Am. Chem. Soc. 134, 4207 (2012).
- K. Park, A. Götz, R.C. Walker and F. Paesani, "Application of adaptive QM/MM methods to molecular dynamics simulations of aqueous systems", J. Chem. Theory Comput. 8, 2868 (2012).
- K. Park, W. Lin and F. Paesani, "A refined MS-EVB model for proton transport in aqueous environments", J. Phys. Chem. B 116, 443 (2012).
- Y. Wang, V. Babin, J.M. Bowman and F. Paesani, "The water hexamer cage, prism or both: Full dimensional quantum simulations say both", J. Am. Chem. Soc. 134, 11116 (2012). Highlighted in C&E News Vol. 90, Issue 30, p. 30. Editors choice of the September 7, 2012 issue of Science.
- F. Paesani, "Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations", Phys. Chem. Chem. Phys. 13, 19865 (2011).
- F. Paesani, "Temperature-dependent infrared spectroscopy of water from a first-principles approach", J. Phys. Chem. A 115, 6861 (2011).
- R. Baron, P. Setny, and F. Paesani, "Water structure, dynamics, and spectral signatures: Changes upon model cavity-ligand recognition", J. Phys. Chem. B, in press.