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Published articles in peer-reviewed journals
Google Scholar      CV (last updated September 2023)      ORCID:0000-0003-3471-7133

Publications as PI at Auburn University

2024

  1. E. Miliordos, Jamonica L. Moore, Segun V. Obisesan, Julian Oppelt, I. Ivanović-Burmazović and C. R. Goldsmith, “Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand”, Journal of Physical Chemistry A 128, 1491 (2024), DOI: 10.1021/acs.jpca.3c07403.
  2. M. V. White, E. E. Claveau, E. Miliordos, E. Miliordos, K. D. Vogiatzis, “Electronic Structure and Ligand Effects on the Activation and Cleavage of N2 on a Mo Center”, Journal of Physical Chemistry A 128, 2038 (2024), DOI: 10.1021/acs.jpca.3c07801. Invited Article. Special Issue: Roland Lindh Festschrift.
  3. A. Androutsopoulos, S. Sader, E. Miliordos, “Potential of Molecular Catalysts with Electron-Rich Transition Metal Centers for Addressing Long-Standing Chemistry Enigmas”, Journal of Physical Chemistry A 22, 4401 (2024), DOI: 10.1021/acs.jpca.4c01800. Invited Feature Article.
  4. S. N. Khan, B. Quebedeaux, and E. Miliordos, “Selective conversion of methane to methanol facilitated by molecular metal-methoxy complexes via a self-correcting chemical cycle”, Physical Chemistry Chemical Physics XX, XXXX (2023), DOI: 10.1039/D4CP02189D. Invited Article, PCCP Emerging Investigator.
    5.

2023

  1. E. Claveau, S. Sader, B. A. Jackson, S. N. Khan, and E. Miliordos, “Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: Any prospects or time to retire?”, Physical Chemistry Chemical Physics 25, 5313 (2023), DOI: 10.1039/D2CP05480A. Invited Perspective Article & Journal Cover.
  2. N. Jain, A. Kalosi, F. Nuesslein, D. Paul, P. Wilhelm, S. Ard, M. Grieser, R. von Hahn, M. Heaven, E. Miliordos, D. Maffucci, N. Shuman, A. Viggiano, A. Wolf, and O. Novotný, “Near-thermo-neutral electron recombination of titanium oxide ions”, Journal of Chemical Physics 158, 144305 (2023), DOI: 10.1063/5.0146365.
  3. B. A. Jackson, S. G. Dale, M. Camarasa-Gómez, and E. Miliordos, “Introducing novel materials with diffuse electrons for applications in redox catalysis and quantum computing via theoretical calculations”, Journal of Physical Chemistry C 127, 9295 (2023), DOI: 10.1021/acs.jpcc.3c00675. Invited Article, Special Issue: Early-Career and Emerging Researchers in Physical Chemistry Volume 2.
  4. S. Hartweg, J. Barnes, B. L. Yoder, G. A. Garcia, L. Nahon, E. Miliordos, R. Signorell, “Solvated dielectrons from optical excitation: An effective source of low-energy electrons”, Science 380, 1161 (2023), DOI: 10.1126/science.adh0184.
  5. Z. Lu, B. A. Jackson, and E. Miliordos, “Ab Initio Calculations on the Ground and Excited Electronic States of Thorium–Ammonia, Thorium–Aza-Crown, and Thorium–Crown Ether Complexes”, Molecules 28, 4712 (2023), DOI: 10.3390/molecules28124712. Invited Article, Special Issue: Insights in Chemistry and Spectroscopy of Excited Electronic States from Theoretical Calculations.
  6. B. A. Jackson, S. N. Khan, and E. Miliordos, “A fresh perspective on metal ammonia molecular complexes and expanded metals: opportunities in catalysis and quantum information”, Chemical Communications 59, 10572 (2023), DOI: 10.1039/D3CC02956E. Invited Feature Article, Front Journal Cover.
  7. J. Liu, S. Gao, E. Miliordos, and M. Chen, “Asymmetric Syntheses of (Z)- or (E)-β,γ-Unsaturated Ketones via Silane-Controlled Enantiodivergent Catalysis”, Journal of American Chemical Society 145, 19542 (2023), DOI: 10.1021/jacs.3c02595.
  8. E. Claveau, E. Heller, J. Richardson, and E. Miliordos, “Methane Against Methanol: The Tortoise and the Hare of the Oxidation Race”, Journal of Physical Chemistry Letters 14, 8749 (2023), DOI: 10.1021/acs.jpclett.3c02274.
    9.

2022

  1. B. Jackson and E. Miliordos, “Simultaneous CO2 capture and functionalization: solvated electron precursors as novel catalysts”, Chemical Communications 58, 1310 (2022), DOI: 10.1039/D1CC04748E. Journal Cover.
  2. Z. Jordan, S. N. Khan, B. Jackson and E. Miliordos, “Can boron form coordination complexes with diffuse electrons? Evidence for linked solvated electron precursors”, Electronic Structure 4, 015001 (2022), DOI: 10.1088/2516-1075/ac495c. Invited article.
  3. I. R. Ariyarathna and E. Miliordos, “Ab initio investigation of the ground and excited states of TcO+ and RhO+”, Journal of Quantitative Spectroscopy and Radiative Transfer 280, 108074 (2022), DOI: 10.1016/j.jqsrt.2022.108074.
  4. G. Liu, I. R. Ariyarathna, Z. Zhu, S. M. Ciborowski, E. Miliordos, and K.H. Bowen, “Molecular-Level Electrocatalytic CO2 Reduction Reaction Mediated by Single Platinum Atoms”, Physical Chemistry Chemical Physics 24, 4226 (2022), DOI: 10.1039/d1cp05189j. Editor’s Pick, Selected for a 2022 PCCP hot article.
  5. E. E. Claveau, Y. Choi, A. J. Adamczyk, and E. Miliordos, “Electronic structure of the ground and excited states of neutral and charged silicon hydrides, SiHx0/+/−, x=1−4”, Physical Chemistry Chemical Physics 24, 11782 (2022), DOI: 10.1039/D2CP00956K.
  6. B. Jackson and E. Miliordos, “The nature of supermolecular bonds: investigating hydrocarbon linked beryllium solvated electron precursors”, Journal of Chemical Physics 156, 194302 (2022), DOI: 10.1063/5.0089815. Invited article. Special Issue: Nature of the Chemical Bond.
  7. S. N. Khan, A. Griffith, F. De Proft, E. Miliordos, R. W. A. Havenith, D. Bykov, and A. V. Cunha, “[Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivity”, Physical Chemistry Chemical Physics 24, 21583 (2022), DOI: 10.1039/D2CP02124B.
  8. S. Sader and E. Miliordos, “Being negative can be positive: Metal oxide anions promise more selective methane to methanol conversion”, Physical Chemistry Chemical Physics 24, 21583 (2022), DOI: 10.1039/D2CP02771B. Editor’s Pick, Selected for a 2022 PCCP hot article.
    9.

2021

  1. I. R. Ariyarathna and E. Miliordos, “Radical abstraction vs. oxidative addition mechanisms for the activation of the S−H, O−H, and C−H bonds using early transition metal oxides”, Physical Chemistry Chemical Physics 23, 1437 (2021), DOI: 10.1039/D0CP05513A.
  2. J. H. Marks, E. Miliordos, and M. A. Duncan, “Infrared spectroscopy of RG–Co+(H2O) complexes (RG = Ar, Ne, He): The role of rare gas “tag” atoms”, Journal of Chemical Physics 154, 064306 (2021), DOI: 10.1063/5.0041069.
  3. S. Sader and E. Miliordos, “Methane to Methanol Conversion Facilitated by Anionic Transition Metal Centers: The Case of Fe, Ni, Pd, and Pt”, Journal of Physical Chemistry A 125, 2364 (2021), DOI: 10.1021/acs.jpca.0c10577.
  4. B. Jackson and E. Miliordos, “Electronic and Geometric Structure of Cationic and Neutral Chromium and Molybdenum Ammonia Complexes”, Journal of Chemical Physics 155, 014303 (2021), DOI: 10.1063/5.0054648.
  5. E. A. Hiti, G. R. Wilkinson, I. R. Ariyarathna, C. D. Tutson, E. E. Hardy, B. A. Maynard, E. Miliordos, and A. E. V. Gorden, “Comparing coordination uranyl(vi) complexes with 2-(1H-imidazo[4,5-b]phenazin-2-yl)phenol and derivatives”, Dalton Transactions 50, 11113 (2021), DOI: 10.1039/D1DT02359D.
  6. I. R. Ariyarathna and E. Miliordos, “Ground and excited states analysis of alkali metal ethylenediamine and crown ether complexes”, Physical Chemistry Chemical Physics 23, 20298 (2021), DOI: 10.1039/D1CP02552J.
  7. E. E. Claveau and E. Miliordos, “Electronic Structure of the dicationic first row transition metal oxides”, Physical Chemistry Chemical Physics 23, 21172 (2021), DOI: 10.1039/D1CP02492B.
  8. S. N. Khan and E. Miliordos, “Electronic Structure of RhO2+, Its Ammoniated Complexes (NH3)1-5RhO2+, and Mechanistic Exploration of CH4 Activation by Them”, Inorganic Chemistry 60, 16111 (2021), DOI: 10.1021/acs.inorgchem.1c01447.
    9.

2020

  1. I. R. Ariyarathna, F. Pawłowski, J. V. Ortiz, and E. Miliordos, “Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2+”, Journal of Physical Chemistry A 124, 505 (2020), DOI: 10.1021/acs.jpca.9b07734. Journal cover.
  2. B. A. Jackson and E. Miliordos, “Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO”, Physical Chemistry Chemical Physics 22, 6606 (2020), DOI: 10.1039/C9CP06050B.
  3. S. N. Khan and E. Miliordos, “Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing Between Sc2+ and Sc3+”, Journal of Physical Chemistry A 124, 22 (2020), DOI: 10.1021/acs.jpca.0c00693.
  4. I. R. Ariyarathna, N. M. S. Almeida, and E. Miliordos, “Ab initio investigation of the ground and excited states of RuO+,0,‒ and their reaction with water”, Physical Chemistry Chemical Physics 22, 16072 (2019), DOI: 10.1039/D0CP02468F.
  5. B. A. Jackson, J. Harshman, and E. Miliordos, “Addressing the Hypervalent Model: A Straightforward Explanation of Traditionally Hypervalent Molecules”, Journal of Chemical Education 97, 3638 (2020), DOI: 10.1021/acs.jchemed.0c00368.
  6. I. R. Ariyarathna and E. Miliordos, “Ab initio investigation of the ground and excited states of ZrO+ and NbO+”, Journal of Quantitative Spectroscopy & Radiative Transfer 255, 107265 (2020), DOI: 10.1016/j.jqsrt.2020.107265.
  7. I. R. Ariyarathna and E. Miliordos, “Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells”, Physical Chemistry Chemical Physics 22, 22426 (2020), DOI: 10.1039/D0CP04309E.
  8. J. Chen, E. Miliordos, and M. Chen, “Highly Diastereo- and Enantioselective Synthesis of 3,6’-Bisboryl-anti-1,2-oxaborinan-3-enes: An Entry to Enantioenriched Homoallylic Alcohols with A Stereodefined Trisubstituted Alkene”, Angewandte Chemie 60, 840 (2020), DOI: 10.1002/anie.202006420.
  9. I. R. Ariyarathna and E. Miliordos, “Be−Be Bond in Action: Lessons from the Beryllium−Ammonia Complexes [Be(NH3)0-4]20,2+”, Journal of Physical Chemistry A 124, 9783 (2020), DOI: 10.1021/acs.jpca.0c07939. Invited Article. Special Issue: Alexander Boldyrev Festschrift. Journal cover.
  10. N. Yang, T. Khuu, S. Mitra, C. H. Duong, M. A. Johnson, R. J. DiRisio, A. B. McCoy, E. Miliordos, and S. S. Xantheas, “Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters”, Journal of Physical Chemistry A 124, 10393 (2020), DOI: 10.1021/acs.jpca.0c07795.
  11. G. Liu, I. R. Ariyarathna, S. M. Siborowski, Z. Zhou, E. Miliordos, and K. H. Bowen, “Simultaneous Functionalization of Methane and Carbon Dioxide Mediated by Single Platinum Atomic Anions”, Journal of American Chemical Society 142, 21556 (2020), DOI: 10.1021/jacs.0c11112.
    12.

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 123, 6744 (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 123, 21548 (2019), DOI: 10.1021/acs.jpcc.9b05124.
  12. N. M. S. Almeida, I. R. Ariyarathna, and E. Miliordos, “O-H and C-H Bond Activation of Water and Methane By RuO2+ and (NH3)RuO2+: Ground and Excited States”, Journal of Physical Chemistry A 123, 9336 (2019), DOI: 10.1021/acs.jpca.9b05910.
  13. I. R. Ariyarathna and E. Miliordos, “Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways”, Physical Chemistry Chemical Physics 21, 24469 (2019), DOI: 10.1039/c9cp04946k.
  14. E. E. Claveau and E. Miliordos, “Quantum Chemical Calculations on NbO and its reaction with methane: ground and excited states”, Physical Chemistry Chemical Physics 21, 26324 (2019), DOI: 10.1039/c9cp05408a. Selected as 2019 PCCP hot artcile.
    15.

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.
    11.

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.
    4.

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.



    33.

Department of Chemistry
and Biochemistry

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