2014 ACS OpenEye Outstanding Junior Faculty Award 2012-2013 Hellman Fellowship

Physical/Analytical Chemistry

Our interests lie in investigating and characterizing physico-chemical processes at complex interfaces of relevance to the environment through theoretical and computational modeling.

Park K, Lin W, Paesani F, "Fast and slow proton transfer in ice: the role of the quasi-liquid layer and hydrogen-bond network.", J Phys Chem B, 2014, Vol. 118, Issue 28, 8081-9 [View Abstract] Allen CA, Boissonnault JA, Cirera J, Gulland R, Paesani F, Cohen SM, "Chemically crosslinked isoreticular metal-organic frameworks.", Chem Commun (Camb), 2013, Vol. 49, Issue 31, 3200-2 [View Abstract] Lin W, Paesani F, "Systematic study of structural and thermodynamic properties of HCl(H2O)n clusters from semiempirical replica exchange simulations.", J Phys Chem A, 2013, Vol. 117, Issue 32, 7131-41 [View Abstract] Baron R, Setny P, Paesani F, "Water structure, dynamics, and spectral signatures: changes upon model cavity-ligand recognition.", J Phys Chem B, 2012, Vol. 116, Issue 46, 13774-80 [View Abstract] Cirera J, Paesani F, "Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin change systems.", Inorg Chem, 2012, Vol. 51, Issue 15, 8194-201 [View Abstract] Cirera J, Sung JC, Howland PB, Paesani F, "The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr).", J Chem Phys, 2012, Vol. 137, Issue 5, 054704 [View Abstract] 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). Wang Y, Babin V, Bowman JM, Paesani F, "The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both.", J Am Chem Soc, 2012, Vol. 134, Issue 27, 11116-9 [View Abstract] 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.