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Published articles in peer-reviewed journals
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Publications as PI at Auburn University

2019

  1. A. Kalemos, I. R. Ariyarathna, S. Khan, E. Miliordos, and A. Mavridis, “"Hypervalency" and the Chemical Bond”, Computational and Theoretical Chemistry 1153, 65 (2019), DOI: 10.1016/j.comptc.2019.02.014.
  2. N. M. S. Almeida, F. Pawłowski, J. V. Ortiz, and E. Miliordos, “Transition-metal solvated-electron precursors: Diffuse and 3d electrons in V(NH3)60,±”, Physical Chemistry Chemical Physics 21, 7090 (2019), DOI: 10.1039/c8cp07420h.
  3. N. M. S. Almeida and E. Miliordos, “Electronic and structural features of octa-coordinated yttrium–ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electrons”, Physical Chemistry Chemical Physics 21, 7098 (2019), DOI: 10.1039/c8cp07663d.
  4. I. R. Ariyarathna and E. Miliordos, “Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX)n=1-4 (M = Li, Na) and their dimers”, Journal of Computational Chemistry 40, 1344 (2019), DOI: 10.1002/jcc.25791. Journal cover.
  5. I. R. Ariyarathna and E. Miliordos, “Electronic and geometric structure analysis of neutral and anionic alkali metal nitric chalcogens: The case of MNX series (M = Li, Na and X = O, S, Se, Te)”, Journal of Computational Chemistry 40, 1740 (2019), DOI: 10.1002/jcc.25829. Journal cover.
  6. G. Liu, Z. Zhu, S. M. Ciborowski, I. R. Ariyarathna, E. Miliordos, and K. H. Bowen, “Selective activation of the C‐H bond in methane by single platinum atomic anions”, Angewandte Chemie 58, 7773 (2019), DOI: 10.1002/anie.201903252.
  7. H.-K. Lee, X. Li, E. Miliordos, and K. L. C. H. Hunt, “The interaction-induced dipole of H2-H: New ab initio results and spherical tensor analysis”, Journal of Chemical Physics 150, 204307 (2019), DOI: 10.1063/1.5098900. Selected by AIP Scilights.
  8. S. Khan and E. Miliordos, “Methane to Methanol Conversion Facilitated by Transition Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3+”, Journal of Physical Chemistry A 123, 5590 (2019), DOI: 10.1021/acs.jpca.9b04005. Journal cover.
  9. I. R. Ariyarathna and E. Miliordos, “Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H2O)40,+ and Mg(H2O)60,+”, Physical Chemistry Chemical Physics 21, 15861 (2019), DOI: 10.1039/c9cp01897b.
  10. I. R. Ariyarathna, N. M. S. Almeida, and E. Miliordos, “Stability and Electronic Features of Calcium Hexa‑, Hepta‑, and Octa-Coordinated Ammonia Complexes: A First-Principles Study”, Journal of Physical Chemistry A XX, XXXX (2019), DOI: 10.1021/acs.jpca.9b04966.
  11. S. N. Khan, A. Kalemos, and E. Miliordos, “Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab-initio Investigation”, Journal of Physical Chemistry C XX, XXXX (2019), DOI: 10.1021/acs.jpcc.9b05124.

2018

  1. I. R. Ariyarathna, S. N. Khan, F. Pawłowski, J. V. Ortiz, and E. Miliordos, “Aufbau rules for solvated electron precursors: Be(NH3)40,± complexes and beyond”, Journal of Physical Chemistry Letters 9, 84 (2018), DOI: 10.1021/acs.jpclett.7b03000.
  2. I. R. Ariyarathna and E. Miliordos, “Ab initio investigation of the ground and excited states of MoO+,2+,- and their catalytic strength on water activation”, Physical Chemistry Chemical Physics 20, 12278 (2018), DOI: 10.1039/C8CP01676C.
  3. N. M. S. Almeida, I. R. Ariyarathna and E. Miliordos, “Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,- ”, Physical Chemistry Chemical Physics 20, 14578 (2018), DOI: 10.1039/C8CP01251B.
  4. I. R. Ariyarathna and E. Miliordos, “Dative bonds vs. electron solvation in tri-coordinated beryllium complexes: Be(CX)3 [X=O,S,Se,Te,Po] and Be(PH3)3 vs. Be(NH3)3”, International Journal of Quantum Chemistry 118, e25673 (2018), DOI: 10.1002/qua.25673. Journal cover.
  5. M. Wang, S. Khan, E. Miliordos, and M. Chen, “Enantioselective Syntheses of Homopropargylic Alcohols via Asymmetric Allenylboration”, Organic Letters 20, 3810 (2018), DOI: 10.1021/acs.orglett.8b01399.
  6. I. R. Ariyarathna, F. Pawłowski, J. V. Ortiz, and E. Miliordos, “Molecules mimicking atoms: Monomers and dimers of alkali metal solvated electron precursors”, Physical Chemistry Chemical Physics 20, 24186 (2018), DOI: 10.1039/C8CP05497E.
  7. M. Wang, S. Khan, E. Miliordos, and M. Chen, “Enantioselective allenylation of aldehydes via Brønsted acid catalysis”, Advanced Synthesis and Catalysis 360, 4634 (2018), DOI: 10.1002/adsc.201801080.
  8. J. K. Kirkland, S. N. Khan, B. Casale, E. Miliordos, and K. D. Vogiatzis, “Ligand field effects on the ground and excited states of reactive FeO2+ species”, Physical Chemistry Chemical Physics 20, 28786 (2018), DOI: 10.1039/c8cp05372c.
  9. G. Liu, E. Miliordos, S. M. Ciborowski, M. Tschurl, U. Boesl, U. Heiz, X. Zhang, S. S. Xantheas, and K. Bowen, “Water activation and splitting by single metal-atom anions”, Journal of Chemical Physics 149, 221101 (2018), DOI: 10.1063/1.5050913.
  10. E. Miliordos and K. L. C. Hunt, “Bond length dependence of multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule in the ground singlet state”, Journal of Chemical Physics 149, 234103 (2018), DOI: 10.1063/1.5066308.

2017

  1. S. N. Khan and E. Miliordos, “The role of O(1D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent molecules”, Physical Chemistry Chemical Physics 19, 18152 (2017), DOI: 10.1039/c7cp04000h.
  2. I. R. Ariyarathna and E. Miliordos, “The versatile personality of beryllium: Be(O2)1-2 vs. Be(CO)1-2”, Journal of Physical Chemistry A 121, 7051 (2017), DOI: 10.1021/acs.jpca.7b06519.
  3. E. E. Hardy, K. M. Wyss, J. D. Gorden, I. R. Ariyarathna, E. Miliordos, and A. E. V. Gorden, “Th(IV) and Ce(IV) napthylsalophen sandwich complexes: Characterization of unusual thorium fluorescence in solution and solid phase”, Chemical Communications 53, 11984 (2017), DOI: 10.1039/C7CC06868A. Journal cover.

Publications as doctoral or post-doctoral researcher

  1. A. Papakondylis, E. Miliordos and A. Mavridis, “Carbonyl boron and related systems: An ab initio study of B-X and YBBY (1Σg+), where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2”, Journal Physical Chemistry A 108, 4335 (2004), DOI: 10.1021/jp031308q.
  2. E. Miliordos and A. Mavridis, “The electronic structure of vanadium oxide. Neutral and charged species, VO0,±”, Journal of Physical Chemistry A 111, 1953 (2007), DOI: 10.1021/jp067451b.
  3. E. Miliordos, A. Papakondylis, A. A. Tsekouras and A. Mavridis, “All-electron first principles calculations of the ground and some low-lying excited states of BaI”, Journal Physical Chemistry A 111, 10002 (2007), DOI: 10.1021/jp0745788.
  4. E. Miliordos and A. Mavridis, “Ab initio investigation of the electronic structure and bonding of BH, BH‾, and HBBH molecules”, Journal of Chemical Physics 128, 144308 (2008), DOI: 10.1063/1.2902284.
  5. E. Miliordos and A. Mavridis, “Theoretical study of the early 3d-transition metal diatomic oxides and their ions: ScO0,±, TiO0,±, CrO0,±, MnO0,± ”, Klaus Ruedenberg Special Issue (invited), Journal of Physical Chemistry A 114, 8536 (2010), DOI: 10.1021/jp910218u.
  6. E. Miliordos and A. Mavridis, “An accurate first principles study of the geometric and electronic structure of B2, B2¯, B3, B3¯, and B3H. Ground and excited states”, Journal of Chemical Physics 132, 164307 (2010), DOI: 10.1063/1.3389133.
  7. E. Miliordos, “Hückel versus Möbius aromaticity: The particle in a cylinder versus a Möbius strip”, Physical Review A 82, 062118 (2010), DOI: 10.1103/PhysRevA.82.062118. Highlighted in Science News issue of January 29, 2011 (page 16), https://www.sciencenews.org/article/twisted-rules-chemistry-explained.
  8. E. Miliordos and K. L. C. Hunt, “First principles calculations of the electronic and geometrical structures of neutral [Sc,O,H] molecules and the monocations, ScOH0,+ and HScO0,+”, Journal of Physical Chemistry A 115, 4436 (2011), DOI: 10.1021/jp110378d.
  9. E. Miliordos, “The particle in a Möbius wire and half-integer orbital angular momentum”, Physical Review A 83, 062107 (2011), DOI: 10.1103/PhysRevA.83.062107.
  10. C. N. Sakellaris, E. Miliordos and A. Mavridis, “First principles study of the ground and excited states of FeO, FeO+, and FeO‾ ”, Journal of Chemical Physics 134, 234308 (2011), DOI: 10.1063/1.3598529.
  11. E. Miliordos, J. F. Harrison and K. L. C. Hunt, “Ab initio investigation of titanium hydroxide isomers and their cations, TiOH0,+ and HTiO0,+ ”, Journal of Chemical Physics 135, 144111 (2011), DOI: 10.1063/1.3644963.
  12. X. Li, A. Mandal, E. Miliordos and K. L. C. Hunt, “Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: A new ab initio dipole surface for high-temperature applications”, Journal of Chemical Physics 136, 044320 (2012), DOI: 10.1063/1.3676406.
  13. E. Miliordos, J. F. Harrison and K. L. C. Hunt, “Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+ ”, Journal of Chemical Physics 138, 114305 (2013), DOI: 10.1063/1.4793744.
  14. E. Miliordos and J. F. Harrison, “Hirshfeld density partitioning technique: a first application on transition metal compounds, TiO, VO, ScOH”, Journal of Chemical Physics 138, 184305 (2013), DOI: 10.1063/1.4803478.
  15. E. Miliordos, K. Ruedenberg and S. S. Xantheas, “Unusual inorganic biradicals: A Theoretical Analysis”, Communication to the Editor, Angewandte Chemie International Edition 52, 5736 (2013), DOI: 10.1002/anie.201300654.
  16. E. Miliordos and S. S. Xantheas, “Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates” Joel M. Bowman Special Issue (invited), Journal of Physical Chemistry A 117, 7019 (2013), DOI: 10.1021/jp3127576.
  17. E. Miliordos, E. Aprà and S. S. Xantheas, “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, 114302 (2013), DOI: 10.1063/1.4820448.
  18. E. Miliordos and S. S. Xantheas, “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+”, Hot article for the week Oct 22, 2013 (http://blogs.rsc.org/cp/2013/10/22/this-weeks-hot-articles-11/), Highlighted in NERSC’s web page, June 2014, http://www.nersc.gov/news-publications/news/science-news/2014/thirsty-metals-key-to-longer-battery-lifetimes/. Highlighted in DOE’s Pulse (Science and Technology Highlights from the DOE National Laboratories, #417, 7 July 2014 http://web.ornl.gov/info/news/pulse/no417/story1.shtml. Reported in Science Springs, July 7 2014 http://sciencesprings.wordpress.com/2014/07/07/from-doe-pulse-satisfying-metals-thirst-vital-for-high-capacity-batteries, Communication to the Editor, Physical Chemistry Chemical Physics 16, 6886 (2014), DOI: 10.1039/c3cp53636j. Journal cover.
  19. E. Miliordos and S. S. Xantheas, “Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters”, Thom H. Dunning Jr. Special Issue (invited), Theoretical Chemistry Accounts 133, 1450 (2014), DOI: 10.1007/s00214-014-1450-4.
  20. E. Miliordos and 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” Journal of the American Chemical Society 136, 2808 (2014), DOI: 10.1021/ja410726u.
  21. E. Miliordos, E. Aprà and S. S. Xantheas, “Benchmark Theoretical Study of the π−π Binding Energy in the Benzene Dimer” Journal of Physical Chemistry A 118, 7568 (2014), DOI: 10.1021/jp5024235.
  22. N. Sahu, S. R. Gadre, A. Rakshit, P. Bandyopadhyay, E. Miliordos and S. S. Xantheas, “Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations” Journal of Chemical Physics 141, 164304 (2014), DOI: 10.1063/1.4897535.
  23. J. C. Werhahn, E. Miliordos and S. S. Xantheas, “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, 153 (2015), DOI: 10.1016/j.cplett.2014.11.051.
  24. T. Karman, E. Miliordos, K. L. C. Hunt, G. C. Groenenboom and Ad van der Avoird, “Quantum mechanical calculation of the collision-induced absorption spectra of N2–N2 with anisotropic interactions” Journal of Chemical Physics 142, 084306 (2015), DOI: 10.1063/1.4907917.
  25. E. Miliordos and S. S. Xantheas, “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, 094311 (2015), DOI: 10.1063/1.4913766.
  26. E. Miliordos and 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+”, J. Chem. Theory Comput.  11, 1549 (2015), DOI: 10.1021/ct501143c.
  27. E. Miliordos and S. S. Xantheas, “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”, J. Chem. Phys. 142, 234303 (2015), DOI: 10.1063/1.4922262.
  28. E. Miliordos and S. S. Xantheas, “The origin of the reactivity of the Criegee intermediate: implications for atmospheric particle growth”, Angew. Chemie Int. Ed. 55, 1015 (2016), DOI: 10.1002/anie.201509685.
  29. C. T. Wolke, J. A. Fournier, E. Miliordos, S. M. Kathmann, S. S. Xantheas, and M. A. Johnson, “Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotpologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra”, J. Chem. Phys. 144, 074305 (2016), DOI: 10.1063/1.4941285.
  30. E. Miliordos, E. Aprà and S. S. Xantheas, “A new, dispersion-driven intermolecular arrangement for the benzene-water octamer complex: Isomers and analysis of their vibrational spectra”, J. Chem. Theory Comput. 12, 4004 (2016), DOI: 10.1021/acs.jctc.6b00668.
  31. E. Miliordos, S. Caratzoulas and D. G. Vlachos, “A periodic-DFT study of retro-aldol fragmentation of fructose on MoO3”, Appl. Catal. A 530, 75 (2017), DOI: 10.1016/j.apcata.2016.11.021.
  32. T. B. Ward, E. Miliordos, P. D. Carnegie, S. S. Xantheas, and M. A. Duncan, “Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters”, Journal of Chemical Physics 146, 224305 (2017), DOI: 10.1063/1.4984826.



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