Paesani, Francesco
Quantum dynamics and statistical mechanics from the gas to the condensed phase
Quantum dynamics and statistical mechanics from the gas to the condensed phase
Contact Information
Professor of Chemistry and Biochemistry, Materials Science and Engineering, San Diego Supercomputer Center
Kurt Shuler Faculty Scholar
Office: Urey Hall 3210
Phone: 858-822-3383
Email: fpaesani@ucsd.edu
Web: paesanigroup.ucsd.edu
Group: View group members
Kurt Shuler Faculty Scholar
Office: Urey Hall 3210
Phone: 858-822-3383
Email: fpaesani@ucsd.edu
Web: paesanigroup.ucsd.edu
Group: View group members
Education
2000 Ph.D., Theoretical Physical Chemistry, University of Rome "La Sapienza"
1996 Laurea, Chemistry, University of Rome "La Sapienza"
2000 Ph.D., Theoretical Physical Chemistry, University of Rome "La Sapienza"
1996 Laurea, Chemistry, University of Rome "La Sapienza"
Appointments
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 Postdoctoral Fellow, University of Utah
2002-2005 Postdoctoral Fellow, University of California, Berkeley
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 Postdoctoral Fellow, University of Utah
2002-2005 Postdoctoral Fellow, University of California, Berkeley
Awards and Academic Honors
2022
McElvain Physical Chemistry (University of Wisconsin - Madison)
2020
Cozzarelli Prize (National Academy of Sciences)
2019
Kurt Shuler Faculty Scholar
2017
UC San Diego Legacy Lecture
2016
ACS Early-Career Award in Theoretical Chemistry
2015
NSF CAREER Award
2014
ACS OpenEye Outstanding Junior Faculty Award
2012-2013
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
Physical/Analytical Chemistry
Interdisciplinary interests
Computational and Theoretical
Materials
Biophysics
Materials
Biophysics
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.
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
Rational design of porous materials for water harvesting and purification, catalysis, and energy applications
Design of genome editing enzymes using artificial intelligence
Development of many-body molecular dynamics for modeling vibrational spectroscopy in the condensed phase
Rational design of porous materials for water harvesting and purification, catalysis, and energy applications
Design of genome editing enzymes using artificial intelligence
Selected Publications See https://scholar.google.com/citations?user=01BwypIAAAAJ
- Ajala AO,Voora V,Mardirossian N,Furche F,Paesani F "Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene.", J Chem Theory Comput, 2019, Vol. 15, Issue 4, 2359-2374 [View]
- Bajaj P,Richardson JO,Paesani F "Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide-dihydrate complex.", Nat Chem, 2019, Vol. 11, Issue 4, 367-374 [View]
- Bajaj P,Zhuang D,Paesani F "Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide-Dihydrate Complexes.", J Phys Chem Lett, 2019, Vol. 10, Issue 11, 2823-2828 [View]
- Moberg DR,Becker D,Dierking CW,Zurheide F,Bandow B,Buck U,Hudait A,Molinero V,Paesani F,Zeuch T "The end of ice I.", Proc Natl Acad Sci U S A, 2019, Vol. 116, Issue 49, 24413-24419 [View]
- Riera M,Lambros E,Nguyen TT,Götz AW,Paesani F "Low-order many-body interactions determine the local structure of liquid water.", Chem Sci, 2019, Vol. 10, Issue 35, 8211-8218 [View]
- Rieth AJ,Hunter KM,Dincă M,Paesani F "Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites.", Nat Commun, 2019, Vol. 10, Issue 1, 4771 [View]
- Zhuang D,Riera M,Schenter GK,Fulton JL,Paesani F "Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution.", J Phys Chem Lett, 2019, Vol. 10, Issue 3, 406-412 [View]
- Hudait A,Moberg DR,Qiu Y,Odendahl N,Paesani F,Molinero V "Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins.", Proc Natl Acad Sci U S A, 2018, Vol. 115, Issue 33, 8266-8271 [View]
- Nguyen TT,Székely E,Imbalzano G,Behler J,Csányi G,Ceriotti M,Götz AW,Paesani F "Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.", J Chem Phys, 2018, Vol. 148, Issue 24, 241725 [View]
- Brown SE,Götz AW,Cheng X,Steele RP,Mandelshtam VA,Paesani F "Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy.", J Am Chem Soc, 2017, Vol. 139, Issue 20, 7082-7088 [View]
- Moberg DR,Straight SC,Knight C,Paesani F "Molecular Origin of the Vibrational Structure of Ice Ih.", J Phys Chem Lett, 2017, Vol. 8, Issue 12, 2579-2583 [View]
- Parent LR,Pham CH,Patterson JP,Denny MS Jr,Cohen SM,Gianneschi NC,Paesani F "Pore Breathing of Metal-Organic Frameworks by Environmental Transmission Electron Microscopy.", J Am Chem Soc, 2017, Vol. 139, Issue 40, 13973-13976 [View]
- F Paesani "Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions.", Acc. Chem. Res., 2016, Vol. 49, 1844-51 [View]
- GR Medders, F Paesani "Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum.", J. Am. Chem. Soc., 2016, Vol. 138, 3912-9 [View]
- Pham CH,Cirera J,Paesani F "Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Water Adsorption.", J Am Chem Soc, 2016, Vol. 138, Issue 19, 6123-6 [View]
- GR Medders, F Paesani "Infrared and Raman Spectroscopy of Liquid Water through “First Principles” Many-Body Molecular Dynamics", J. Chem. Theory Comput., 2015, Vol. 11, 1145-1154
- GR Medders, V Babin, F Paesani "Development of a “first principles" water potential with flexible monomers. III: Liquid phase properties", J. Chem. Theory Comput., 2014, Vol. 10, 2906–2910
- V Babin, GR Medders, F Paesani "Development of a “first principles" water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters", J. Chem. Theory Comput., 2014, Vol. 10, 1599-1607
- V Babin, C Leforestier, F Paesani "Development of a “first principles" water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient", J. Chem. Theory Comput., 2013, Vol. 9, 5395–5403
- Babin V,Medders GR,Paesani F "Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase.", J Phys Chem Lett, 2012, Vol. 3, Issue 24, 3765-9 [View]
- Grosch JS,Paesani F "Molecular-level characterization of the breathing behavior of the jungle-gym-type DMOF-1 metal-organic framework.", J Am Chem Soc, 2012, Vol. 134, Issue 9, 4207-15 [View]