104 Publications (Page 3 of 5)
2018
Dative bonds versus electron solvation in tri-coordinated beryllium complexes: Be(CX)3 [X = O, S, Se, Te, Po] and Be(PH3 )3 versus Be(NH3 )3Ariyarathna, Isuru R and Miliordos, EvangelosInternational Journal of Quantum Chemistry, vol. 118, (no. 18), pp. e25673, 2018-09-15.
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Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H–H separation in the ground singlet stateMiliordos, Evangelos and Hunt, Katharine L. CThe Journal of Chemical Physics, vol. 149, (no. 23), pp. 234103, 20181221.
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Enantioselective Allenylation of Aldehydes via Brønsted Acid CatalysisWang, Mengzhou⋅Wang, Mengzhou⋅Khan, Shahriar⋅Khan, Shahriar⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Chen, Ming and Chen, MingAdvanced Synthesis & Catalysis, vol. 360, (no. 23), pp. 4639, 2018-12-03.
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Enantioselective Syntheses of Homopropargylic Alcohols via Asymmetric AllenylborationWang, Mengzhou⋅Wang, Mengzhou⋅Khan, Shahriar⋅Khan, Shahriar⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Chen, Ming and Chen, MingOrganic Letters, vol. 20, (no. 13), pp. 3814, 20180706.
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Ligand field effects on the ground and excited states of reactive FeO 2+ speciesKirkland, Justin K⋅Khan, Shahriar N⋅Casale, Bryan⋅Miliordos, Evangelos and Vogiatzis, Konstantinos DPhysical chemistry chemical physics : PCCP, vol. 20, (no. 45), pp. 28786, 2018-Nov-21.
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Ligand field effects on the ground and excited states of reactive FeO2+ speciesElectronic supplementary information (ESI) available: Details on the multiconfigurational calculations (excited states and examination of different active spaces) and Cartesian coordinates. See DOI: 10.1039/c8cp05372cKirkland, Justin K.⋅Kirkland, Justin K⋅Kirkland, Justin Kyle⋅Khan, Shahriar Noor⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Casale, Bryan⋅Casale, Bryan⋅Casale, Bryan⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Vogiatzis, Konstantinos D.⋅Vogiatzis, Konstantinos and Vogiatzis, Konstantinos D(no. 45), pp. 28795, 20181121.
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Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05497eAriyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos(no. 37), pp. 24191, 20180926.
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2017
A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO.sub.3Miliordos, Evangelos⋅Caratzoulas, Stavros and Vlachos, DionisiosApplied Catalysis A, General, vol. 530, pp. 75, 20170125.
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Aufbau Rules for Solvated Electron Precursors: Be(NH 3 ) 4 0,± Complexes and BeyondAriyarathna, Isuru Rangana⋅Ariyarathna, Isuru Rangana⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Pawlowski, Filip⋅Pawlowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos and Miliordos, EvangelosThe journal of physical chemistry letters, 2017-Dec-12.
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The role of O(1D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent moleculesKhan, Shahriar N and Miliordos, EvangelosPhysical Chemistry Chemical Physics, vol. 19, (no. 28), pp. 18152-18155, Jul 19, 2017.
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The Versatile Personality of Beryllium: Be(O2)1–2 vs Be(CO)1–2Ariyarathna, Isuru R and Miliordos, EvangelosThe Journal of Physical Chemistry A, vol. 121, (no. 37), pp. 7058, 20170921.
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The Versatile Personality of Beryllium: Be.sub.1-2Ariyarathna, Isuru R and Miliordos, EvangelosJournal of Physical Chemistry A, vol. 121, (no. 37), pp. 7051, Sep 21, 2017.
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Th(iv) and Ce(iv) napthylsalophen sandwich complexes: characterization of unusual thorium fluorescence in solution and solid-stateHardy, Emily Elizabeth⋅Hardy, E.E.⋅Wyss, K.M.⋅Wyss, Kevin M⋅Gorden, J.D.⋅Gorden, John D⋅Ariyarathna, Isuru R⋅Ariyarathna, I.R.⋅Miliordos, E.⋅Miliordos, Evangelos⋅Gorden, A.E.V. and Gorden, Anne E. V.Chemical Communications, vol. 53, (no. 88), pp. 11984-11987, Nov 2, 2017.
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2016
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational SpectraMiliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris SJournal of Chemical Theory and Computation, vol. 12, (no. 8), pp. 4014, 20160809.
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Erratum: Hückel versus Möbius aromaticity: The particle in a cylinder versus a Möbius strip [Phys. Rev. A82, 062118 (2010)]Miliordos, EvangelosPhysical Review A, vol. 94, (no. 1), 2016-07-00.
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Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectraWolke, Conrad T⋅Wolke, Conrad⋅Fournier, Joseph⋅Fournier, Joseph A⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Kathmann, Shawn⋅Kathmann, Shawn M⋅Xantheas, Sotiris S⋅Xantheas, Sotiris⋅Johnson, Mark and Johnson, Mark AJournal of Chemical Physics, vol. 144, (no. 7), 2016-02-21.
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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 (H 2 O) m , m = 2-6, 8, 11, 16, and 17Miliordos, Evangelos and Xantheas, SotirisJournal of Chemical Physics, vol. 142, (no. 23), 2015-06-21.
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A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attractionWerhahn, Jasper⋅Miliordos, Evangelos and Xantheas, SotirisChemical Physics Letters, vol. 619, (no. C), 2015-01-01.
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On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimerMiliordos, Evangelos and Xantheas, SotirisJournal of Chemical Physics, vol. 142, (no. 9), 2015-03-07.
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Quantum mechanical calculation of the collision-induced absorption spectra of N{sub 2}–N{sub 2} with anisotropic interactionsKarman, Tijs⋅Karman, Tijs⋅Groenenboom, Gerrit⋅Miliordos, Evangelos⋅Hunt, Katharine L. C.⋅Avoird, Ad⋅Miliordos, Evangelos⋅Groenenboom, Gerrit C.⋅Avoird, Ad and Hunt, KatharineJournal of Chemical Physics, vol. 142, (no. 8), 2015-02-28.
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The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle GrowthMiliordos, Evangelos and Xantheas, SotirisAngewandte Chemie (International Edition), vol. 55, (no. 3), 2015-12-04.
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2014
Benchmark theoretical study of the [Pi]-[Pi] binding energy in the benzene dimerMiliordos, Evangelos⋅Apra, Edoardo and Xantheas, SotirisJournal of Physical Chemistry A, vol. 118, (no. 35), pp. 7568, 20140904.
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Benchmark Theoretical Study of the π–π Binding Energy in the Benzene DimerMiliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris SThe Journal of Physical Chemistry A, vol. 118, (no. 35), pp. 7578, 20140904.
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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+Electronic supplementary information (ESI) available: Fig. S1-S4 showing the [Al-(H2O)n]3+, n = 2, 4, 5, 6 PECs of the singlet electronic states of 1A symmetry as a function of the R(Al-O) distance. See DOI: 10.1039/c3cp53636jMiliordos, Evangelos and Xantheas, Sotiris S(no. 15), pp. 6892, 20140319.
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Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculationsSahu, Nityananda⋅Gadre, Shridhar R⋅Rakshit, Avijit⋅Bandyopadhyay, Pradipta⋅Miliordos, Evangelos and Xantheas, Sotiris SThe Journal of chemical physics, vol. 141, (no. 16), pp. 164304, 2014-Oct-28.
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