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We are interested in modeling chemical processes at complex interfaces of relevance to the environment through the development and application of new theoretical and computational approaches

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Paesani research group

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University of California,  San Diegohttp://www.ucsd.edu

© Paesani research group. All rights reserved.

News

  1. February 13, 2015: Our article Infrared and Raman Spectroscopy of Liquid Water through “First Principles” Many-Body Molecular Dynamics is accepted in the Journal of Chemical Theory and Computation. Congratulations to Greg!

  2. February 2, 2015: Our article Effects of surface pressure on the properties of Langmuir monolayers and interfacial water at the air/water interface is accepted in Langmuir. Congratulations to Wei and Anthony!

  3. January 15, 2015: Our joint article with the Cohen and Meng groups MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion is accepted in the Journal of Materials Chemistry A. Congratulations to Jordi!

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Department of Chemistry & Biochemistryhttp://www-chem.ucsd.edu

Recent Publications

  1. W. Lin and F. Paesani, Infrared spectra of HCl(H2O)n clusters from semiempirical Born-Oppenheimer molecular dynamics simulations, J. Phys. Chem. A, in press. [link].

  2. M. Rossi, H. Liu, F. Paesani, J. Bowman and M. Ceriotti, Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational  spectra in the condensed phase, J. Chem. Phys. 141, 181101 (2014). [link]

  3. J. Cirera, V. Babin, and F. Paesani, Theoretical modeling of spin crossover in metal-organic frameworks: [Fe(pz)2Pt(CN)4] as a case study, Inorg. Chem. 53, 11020 (2014). [link]

  4. G.R. Medders and F. Paesani, Water dynamics in metal-organic frameworks: Effects of heterogeneous confinement predicted by computational spectroscopy, J. Phys. Chem. Lett. 5, 2897 (2014). [link]

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The Paesani group (Fall 2014)

CAICE

  1. Our group is part of the NSF Center for Aerosol Impacts on Climate and the Environment. We will provide molecular-level insights into the mechanisms governing heterogeneous chemical processes on atmospheric aerosol particles.

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Vibrational spectroscopy from “first principles”

many-body molecular dynamics

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Postdoc positions available

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Langmuir monolayers as potential promoters

of ice nucleation on sea-spray aerosol particles

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