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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. November 14, 2014: Our article Infrared spectra of HCl(H2O)n clusters from semiempirical Born-Oppenheimer molecular dynamics simulations is accepted in the Journal of Physical Chemistry A. Congratulations to Wei!

  2. November 4, 2014: Francesco’s NSF CAREER grant proposal is recommended for funding within the Chemical Theory, Models and Computational Methods program.

  3. September 28 - October  1, 2014: Francesco gives a talk on proton conduction in MOFs at MOF2014 in Kobe.

  4. September 21, 2014: The mpol plugin for water simulations with our MB-pol many-body potential using the OpenMM toolkit is released.

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

Recent Publications

  1. 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]

  2. 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]

  3. 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]

  4. K. Park, W. Lin, and F. Paesani, Fast and slow proton transfer in ice: The role of the quasi-liquid layer and hydrogen-bond network, J. Phys. Chem. B 118, 8081 (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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Spin-crossover MOFs

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Postdoc positions available

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Water in MOFs

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