Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Evangelos Miliordos

Chemical Physics & Analysis
Post Doctorate RA A
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

PNNL Publications


  • 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


  • 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
  • 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
  • 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
  • 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
  • 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


  • Miliordos E, and SS Xantheas. 2013. "Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates." Journal of Physical Chemistry A 117(32):7019-7029.  doi:10.1021/jp3127576
  • Miliordos E, E Apra, and SS Xantheas. 2013. "Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n=2-6, and several hexamer local minima at the CCSD(T) level of theory." Journal of Chemical Physics 139(11):114302-13.  doi:10.1063/1.4820448
  • Miliordos E, K Ruedenberg, and SS Xantheas. 2013. "Unusual Inorganic Biradicals: A Theoretical Analysis." Angewandte Chemie International Edition 52(22):5736-5739.  doi:10.1002/anie.201300654

Fundamental & Computational Sciences

User Facilities

Research Areas


Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed