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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


  • 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
  • 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
  • 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

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