Sotiris S. Xantheas

Affiliate Professor of ChemistryJoshua Vaughan

UW-PNNL Distinguished Faculty Fellow

Laboratory Fellow, Chemical Physics & Analysis, Pacific Northwest National Laboratory
Ph.D. Iowa State University, 1990

(Theoretical, Computational, Physical, and Atmospheric Chemistry)

(509) 375-3684



Research Interests

The research interests of the Xantheas group involve the study of the structures, energetics, vibrational spectra, electric properties and energetics of aqueous clusters, the quantitative description of many-body non-additive effects in aqueous environments, and the development of interaction potentials based on first principles electronic structure calculations to study aqueous condensed phase systems. These potentials are used to simulate the macroscopic properties of water across its phase diagram, including its anomalous properties. The Xantheas group is also interested in atmospherically important species and chemical reactions occurring in the atmosphere.


Representative Publications

E. Miliordos; S. S. Xantheas. “The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth.” Angew. Chem. Int. Ed. 2016, 55, 1015.


J. A. Fournier, et al. Snapshots of Proton Accommodation at a Microscopic Water Surface: Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=228 Clusters. J. Phys. Chem. A 2015, 119, 9425.


E. Miliordos; S. S. Xantheas. “An accurate and efficient computational protocol for obtaining the Complete Basis Set (CBS) limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2 - 6, 8, 11, 16 and 17.” J. Chem. Phys. 2015, 142, 234303.


E. Miliordos; S. S. Xantheas. “Ground and excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters: Insight into the electronic structure of the [Fe(H2O)6]2+–[Fe(H2O)6]3+ complex.” J. Chem. Theory Comput. 2015, 11, 1549.


C. C. Pradzynski, et al. “Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster.” Communication to the Editor, Phys. Chem. Chem. Phys. 2014, 16, 26691.


S. S. Xantheas; J. C. Werhahn. “Universal scaling of potential energy functions describing intermolecular interactions. I. Foundations and scalable forms of new generalized Mie, Lennard-Jones, Morse, and Buckingham exponential-6 potentials.” J. Chem. Phys. 2014, 141, 064117.


E. Miliordos; S. S. Xantheas. “On the bonding nature of ozone (O3) and its sulfur-substituted analogues, SO2, OS2, and S3: Correlation between their biradical character and molecular properties.” J. Am. Chem. Soc. 2014, 136, 2808.


E. Miliordos; K. Ruedenberg; S. S. Xantheas. “Unusual inorganic biradicals: A theoretical analysis.” Angew. Chem. Int. Ed. 2013, 52, 5736.


G.-L. Hou, et al. “A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues.” Angew. Chem. Int. Ed. 2012, 51, 6356.


S. Yoo; S. S. Xantheas. “Enhancement of Hydrogen Storage Capacity in Hydrate Lattices.” Chem. Phys. Lett. 2012, 525-526, 13.


Awards & Activities

  • Director's Award for Exceptional Scientific Achievement, Pacific Northwest National Laboratory (2013)
  • Visiting Fellow, Institute for Advanced Study, Technical University of Munich at Garching (2012-present)
  • Fellow, Japan Society for the Promotion of Science (2011)
  • Fellow, American Association for the Advancement of Science (2010)
  • Elected member, Division of Physical Chemistry Executive committee, American Chemical Society (2009-12)
  • Alexander von Humboldt Foundation award (2009)
  • Marie Curie Fellow, Institute for Electronic Structure and Laser, Foundation for Research and Technology–Hellas (2007)
  • Fellow, American Physical Society (2005)
  • Friedrich Wilhelm Bessel research award, Alexander von Humboldt Foundation (2003)
  • Editorial Advisory Boards:
  • Chemical Physics Letters (2013-15; 2016-18)
  • Journal of Chemical Physics (2015-17)
  • Journal of Physical Chemistry (2012-14)

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