COLLEGE OF ARTS AND SCIENCES Department of Mathematics and Statistics

Sotiris Xantheas

Adjunct Faculty


Dr. Sotiris Xantheas is known in the chemical physics scientific community for his research in intermolecular interactions in aqueous ionic clusters and the use of ab-initio electronic structure calculations to elucidate their structural and spectral features. His research has ranged from the computation of potential energy surfaces for various chemical reactions using correlated wavefunctions to the elucidation of reaction paths governing carbene ring opening processes and the location and characterization of intersections of potential energy surfaces of the same symmetry in polyatomic systems. He has recently utilized the results of high-level electronic structure calculations to parametrize a family of ab-initio based interaction potentials for water and used those potentials to simulate the macroscopic properties of liquid water and ice.

Education and Credentials
  • Postdoctoral fellow, Pacific Northwest National Laboratory, USA
  • Ph.D., Chemistry, Iowa State University, Ames, Iowa, USA
  • Diploma, Chemical Engineering, National Polytechnic University of Athens, Greece
Affiliations and Professional Service
  • American Association for the Advancement of Science (AAAS) Fellow (2010)
  • American Physical Society (APS) Fellow (2005)
  • Institute for Advanced Study, Technical University of Munich at Garching, Visiting Fellow (2012-present)
  • Japan Society for the Promotion of Science (JSPS) Fellow (2011)
  • Elected member, Executive committee, American Chemical Society (ACS), Division of Physical Chemistry (2009-2012)
  • American Chemical Society (ACS) member
  • Institute for Electronic Structure and Laser, Foundation for Research and Technology, Crete, Greece, adjunct member (1996-)
  • Director, NATO Advanced Study Institute on "Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters," in 1997
Awards and Recognitions
  • Director's Award for Exceptional Scientific Achievement, Pacific Northwest National Laboratory (2013)
  • Advisory Editorial Board, Chemical Physics Letters (2013-2015)
  • Editorial Advisory Board, Journal of Physical Chemistry (2012-2014)
  • Elected Member, Council of Fellows, Pacific Northwest National Laboratory (2009-present)
  • Fellow, American Association for the Advancement of Science Alexander von Humboldt Foundation Award, 2009
  • "Friedrich Wilhelm Bessel" award from the Alexander von Humboldt Foundation in Bonn, Germany, 2003
  • Director's Award for Outstanding Performance, Pacific Northwest National Laboratory (2003)
  • Presented numerous invited talks at academic institutions, research centers and international meetings
  • Fellow, American Physical Society
  • Laboratory Fellow at Pacific Northwest National Laboratory (2004-present)
PNNL Publications

  1. Miliordos E, and SS Xantheas. 2016. "The origin of the reactivity of the Criegee intermediate: implications for atmospheric particle growth." Angewandte Chemie International Edition 55(3):1015-1019. doi:10.1002/anie.201509685
  2. Moore JS, SS Xantheas, JW Grate, TW Wietsma, E Gratton, and A Vasdekis. 2016. "Modular Polymer Biosensors by Solvent Immersion Imprint Lithography." Journal of Polymer Science. Part B, Polymer Physics 54(1):98-103. doi:10.1002/polb.23961
  1. Miliordos E, and SS Xantheas. 2015. "An accurate and efficient computational protocol for obtaining the Complete Basis Set 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." Journal of Chemical Physics 142(23):234303. doi:10.1063/1.4922262
  2. Miliordos E, and SS Xantheas. 2015. "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." Journal of Chemical Theory and Computation 11(4):1549-1563. doi:10.1021/ct501143c
  3. Miliordos E, and SS Xantheas. 2015. "On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer." Journal of Chemical Physics 142(9):094311. doi:10.1063/1.4913766
  4. Brorsen KR, SY Willow, SS Xantheas, and MS Gordon. 2015. "The melting temperature of liquid water with the effective fragment potential." Journal of Physical Chemistry Letters 6(18):3555-3559. doi:10.1021/acs.jpclett.5b01702
  5. Ebata T, R Kusaka, and SS Xantheas. 2015. "Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules." In Proceedings of the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2010), October 3-8, 2010, Kos, Greece. AIP Conference Proceedings, vol. 1642, ed. TE Simos and G Maroulis, p. 51. American Institute of Physics, Melville, NY. doi:10.1063/1.4906630
  6. Fournier JA, CT Wolke, MA Johnson, TT Odbadrakh, KD Jordan, SM Kathmann, and SS Xantheas. 2015. "Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2 - 28 Clusters." Journal of Physical Chemistry A 119(36):9425-9440. doi:10.1021/acs.jpca.5b04355
  7. Imoto S, SS Xantheas, and S Saito. 2015. "Ultrafast dynamics of liquid water: Energy relaxation and transfer processes of the OH stretch and the HOH bend." Journal of Physical Chemistry B 119(34):11068-11078. doi:10.1021/acs.jpcb.5b02589
  8. Werhahn JC, E Miliordos, and SS Xantheas. 2015. "A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction." Chemical Physics Letters 619:133-138. doi:10.1016/j.cplett.2014.11.051
  1. Miliordos E, and SS Xantheas. 2014. "Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: A case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+"." Physical Chemistry Chemical Physics. PCCP 16(15):6886-6892. doi:10.1039/C3CP53636J
  2. Miliordos E, and SS Xantheas. 2014. "On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2 and S3: Correlation between their biradical character and molecular properties." Journal of the American Chemical Society 136(7):2808-2817. doi:10.1021/ja410726u
  3. Miliordos E, and SS Xantheas. 2014. "Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters." Theoretical Chemistry Accounts 133(4):Article No. 1450. doi:10.1007/s00214-014-1450-4
  4. Miliordos E, E Apra, and SS Xantheas. 2014. "Benchmark Theoretical Study of the p-p Binding Energy in the Benzene Dimer." Journal of Physical Chemistry A 118(35):7568-7578. doi:10.1021/jp5024235
  5. Xantheas SS, and JC Werhahn. 2014. "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." Journal of Chemical Physics 141(6):064117. doi:10.1063/1.4891819
  6. Pradzynski CC, CW Dierking, F Zurheide, RM Forck, U Buck, T Zeuch, and SS Xantheas. 2014. "Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster." Physical Chemistry Chemical Physics. PCCP 16(48):26691-26696. doi:10.1039/c4cp03642e
  7. Sahu N, SR Gadre, P Bandyopadhyay, E Miliordos, and SS Xantheas. 2014. "Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo Temperature Basin Paving and Molecular Tailoring Approaches benchmarked by full MP2 calculations." Journal of Chemical Physics 141(16):164304. doi:10.1063/1.4897535
  8. Vasdekis AE, MJ Wilkins, JW Grate, RT Kelly, A Konopka, SS Xantheas, and MT Chang. 2014. "Solvent Immersion Imprint Lithography." Lab on a Chip 14(12):2072-2080. doi:10.1039/C4LC00226A
  9. Werhahn JC, D Akase, and SS Xantheas. 2014. "Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions." Journal of Chemical Physics 141(6):064118. doi:10.1063/1.4891820
  10. Yoshida T, WA Farone, and SS Xantheas. 2014. "Isomers and conformational barriers of gas phase nicotine, nornicotine and their protonated forms ." Journal of Physical Chemistry B 118(28):8273-8285. doi:10.1021/jp501646p
For information on publications prior to 2014, please see PNNL website.