Paesani, Francesco
Quantum dynamics and statistical mechanics from the gas to the condensed phase

Contact Information
Professor of Chemistry and Biochemistry, Chair of the Theoretical Chemistry Subdivision of the American Chemical Society

Office: Urey Hall 6218
Phone: 858-822-3383
Group: View group members
2000 Ph.D., Theoretical Physical Chemistry, University of Rome "La Sapienza"
2017-present Professor, University of California, San Diego
2015-2017 Associate Professor, University of California, Sa Diego
2009-2015 Assisitant Professor, University of California, San Diego
2005-2009 Postdoc, Quantum dynamics in the condensed phase, University of Utah
2002-2005 Postdoc, Theoretical modeling and spectroscopy of helium droplets, University of California, Berkeley
1996 Laurea, Chemistry, University of Rome "La Sapienza"
Awards and Academic Honors
UC San Diego Legacy Lecture
ACS Early-Career Award in Theoretical Chemistry
ACS OpenEye Outstanding Junior Faculty Award
Hellman Fellowship
Research Interests
We are a theoretical chemistry group working at the intersection of quantum chemistry, statistical mechanics, and computer science. We are interested in developing new methods and software to predict the behavior of complex molecular systems at different length and time scales.
Primary Research Area
Physical/Analytical Chemistry
Interdisciplinary interests
Computational and Theoretical

Outreach Activities
We participate in the SMART (Students Modeling a Research Topic) Team program in collaboration with the Educational Department at SDSC. Within this program, high school students from Francis Parker, El Capitan and Mt. Empire high schools, and High Tech High North County visit our lab to learn about molecular dynamics simulations.

Every year, we also host high-school students participating in the Research Scholars program.
Image Gallery

Development of many-body molecular dynamics for modeling vibrational spectroscopy in the condensed phase

Molecular simulations of spin-crossover metal-organic frameworks.

Development of ab initio many-body potentials for molecular simulations

Selected Publications  
  • 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). [View Abstract]
  • 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. [View Abstract]
  • F Paesani "Temperature-dependent infrared spectroscopy of water from a first-principles approach.", J. Phys. Chem. A, 2011, Vol. 115, 6861-71 [View Abstract]
  • F. Paesani "Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.", Phys. Chem. Chem. Phys., 2011, Vol. 13, 19865-75 [View Abstract]
  • F Paesani, GA Voth "A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.", J. Chem. Phys., 2010, Vol. 132, 014105 [View Abstract]