106 Publications (Page 2 of 5)
2020
Simultaneous Functionalization of Methane and Carbon Dioxide Mediated by Single Platinum Atomic Anions.Liu, Gaoxiang⋅Ariyarathna, Isuru R⋅Ciborowski, Sandra M⋅Zhu, Zhaoguo⋅Miliordos, Evangelos and Bowen, Kit HJournal of the American Chemical Society, December 13, 2020.
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Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO.Jackson, Benjamin A and Miliordos, EvangelosPhysical chemistry chemical physics : PCCP, March 11, 2020.
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2019
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2.Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, EvangelosThe journal of physical chemistry. A, November 6, 2019.
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Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways.Ariyarathna, Isuru R and Miliordos, EvangelosPhysical chemistry chemical physics : PCCP, November 5, 2019.
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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 dimersAriyarathna, Isuru R and Miliordos, EvangelosJournal of Computational Chemistry, vol. 40, (no. 13), pp. 1351, May 15, 2019.
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Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)Ariyarathna, Isuru R and Miliordos, EvangelosJournal of Computational Chemistry, vol. 40, (no. 19), pp. 1751, July 15, 2019.
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Electronic and structural features of octa-coordinated yttrium-ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electronsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07663dAlmeida, Nuno M. S and Miliordos, Evangelos(no. 13), pp. 714, 20190327.
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“Hypervalency” and the chemical bondKalemos, Apostolos⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Miliordos, Evangelos and Mavridis, AristidesComputational and Theoretical Chemistry, vol. 1153, pp. 74, 2019-04-01.
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Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab Initio InvestigationKhan, Shahriar N⋅Kalemos, Apostolos and Miliordos, EvangelosThe Journal of Physical Chemistry C, vol. 123, (no. 35), pp. 21553, 2019-09-05.
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Methane to Methanol Conversion Facilitated by Transition Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3.Khan, Shahriar N and Miliordos, EvangelosThe journal of physical chemistry. A, June 11, 2019.
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O–H and C–H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited StatesAlmeida, Nuno M. S⋅Ariyarathna, Isuru R and Miliordos, EvangelosThe Journal of Physical Chemistry A, vol. 123, (no. 43), pp. 9344, 2019-10-31.
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Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic statesClaveau, Emily E and Miliordos, EvangelosPhysical Chemistry Chemical Physics, 2019-00-00.
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Selective Activation of the C−H Bond in Methane by Single Platinum Atomic AnionsLiu, Gaoxiang⋅Zhu, Zhaoguo⋅Ciborowski, Sandra M⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Bowen, Kit HAngewandte Chemie International Edition, vol. 58, (no. 23), pp. 7777, June 3, 2019.
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Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles StudyAriyarathna, Isuru R⋅Almeida, Nuno M S and Miliordos, EvangelosThe journal of physical chemistry. A, vol. 123, (no. 31), pp. 6750, 2019-Aug-08.
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Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6Ariyarathna, Isuru R and Miliordos, EvangelosPhysical Chemistry Chemical Physics, vol. 21, (no. 28), pp. 15870, 2019-07-17.
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Superatomic nature of alkaline earth metal-water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6Electronic supplementary information (ESI) available. See DOI: 10.1039/c9cp01897bAriyarathna, Isuru R and Miliordos, Evangelos(no. 28), pp. 1587, 20190717.
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The interaction-induced dipole of H 2 -H: New ab initio results and spherical tensor analysisLee, Hua-Kuang⋅Li, Xiaoping⋅Miliordos, Evangelos and Hunt, Katharine L CThe Journal of chemical physics, vol. 150, (no. 20), pp. 204307, 2019-May-28.
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The interaction-induced dipole of H2-H: New ab initio results and spherical tensor analysis.Lee, Hua-Kuang⋅Li, Xiaoping⋅Miliordos, Evangelos and Hunt, Katharine L CThe Journal of chemical physics, vol. 150, (no. 20), pp. 204307, May 28, 2019.
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Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Almeida, Nuno M. S.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, EvangelosPhysical Chemistry Chemical Physics, 2019-00-00.
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Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6Electronic supplementary information (ESI) available: Fig. S1 depicts the active orbitals. Optimal geometries and harmonic vibrational frequencies, are listed in Tables S1-S6. P3+ electron binding energies are given in Tables S7-S14. Table S15 lists adiabatic electron binding energies and Table S16 lists absolute energies for all optimal C2v and C1 structures. See DOI: 10.1039/c8cp07420hAlmeida, Nuno M. S⋅Almeida, Nuno M. S⋅Paw owski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos and Miliordos, Evangelos(no. 13), pp. 797, 20190327.
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2018
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO 0Almeida, Nuno M S⋅Ariyarathna, Isuru R and Miliordos, EvangelosPhysical chemistry chemical physics : PCCP, 2018-May-16.
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Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−Electronic supplementary information (ESI) available.Almeida, Nuno M⋅Ariyarathna, Isuru R and Miliordos, EvangelosPhysical chemistry chemical physics, vol. 2, (no. 21), pp. 14578-14586, May 30, 2018.
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Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activationAriyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Miliordos, EvangelosPhysical chemistry chemical physics : PCCP, vol. 20, (no. 17), pp. 12287, 2018-May-07.
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Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activationElectronic supplementary information (ESI) available.Ariyarathna, Isuru R and Miliordos, EvangelosPhysical chemistry chemical physics, vol. 2, (no. 17), pp. 12278-12287, May 3, 2018.
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Aufbau rules for solvated electron precursors: Be(NH3)40,± complexes and beyondAriyarathna, I. R⋅Khan, S. N⋅Pawłowski, F.⋅Ortiz, J. V and Miliordos, EJournal of Physical Chemistry Letters, vol. 9, pp. 84, 2018.
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