102 Publications (Page 2 of 5)
2019
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
Ariyarathna, Isuru R and Miliordos, Evangelos
Journal of Computational Chemistry, vol. 40, (no. 13), pp. 1351, May 15, 2019. | Journal Article
 
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, Evangelos
Journal of Computational Chemistry, vol. 40, (no. 19), pp. 1751, July 15, 2019. | Journal Article
 
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/c8cp07663d
Almeida, Nuno M. S and Miliordos, Evangelos
(no. 13), pp. 714, 20190327. | Journal Article
 
“Hypervalency” and the chemical bond
Kalemos, Apostolos⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Miliordos, Evangelos and Mavridis, Aristides
Computational and Theoretical Chemistry, vol. 1153, pp. 74, 2019-04-01. | Journal Article
 
Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab Initio Investigation
Khan, Shahriar N⋅Kalemos, Apostolos and Miliordos, Evangelos
The Journal of Physical Chemistry C, vol. 123, (no. 35), pp. 21553, 2019-09-05. | Journal Article
 
Methane to Methanol Conversion Facilitated by Transition Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3.
Khan, Shahriar N and Miliordos, Evangelos
The journal of physical chemistry. A, June 11, 2019. | Journal Article
 
O–H and C–H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited States
Almeida, Nuno M. S⋅Ariyarathna, Isuru R and Miliordos, Evangelos
The Journal of Physical Chemistry A, vol. 123, (no. 43), pp. 9344, 2019-10-31. | Journal Article
 
Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states
Claveau, Emily E and Miliordos, Evangelos
Physical Chemistry Chemical Physics, 2019-00-00. | Journal Article
 
Selective Activation of the C−H Bond in Methane by Single Platinum Atomic Anions
Liu, Gaoxiang⋅Zhu, Zhaoguo⋅Ciborowski, Sandra M⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Bowen, Kit H
Angewandte Chemie International Edition, vol. 58, (no. 23), pp. 7777, June 3, 2019. | Journal Article
 
Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles Study
Ariyarathna, Isuru R⋅Almeida, Nuno M S and Miliordos, Evangelos
The journal of physical chemistry. A, vol. 123, (no. 31), pp. 6750, 2019-Aug-08. | Journal Article
 
Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6
Ariyarathna, Isuru R and Miliordos, Evangelos
Physical Chemistry Chemical Physics, vol. 21, (no. 28), pp. 15870, 2019-07-17. | Journal Article
 
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/c9cp01897b
Ariyarathna, Isuru R and Miliordos, Evangelos
(no. 28), pp. 1587, 20190717. | Journal Article
 
The interaction-induced dipole of H 2 -H: New ab initio results and spherical tensor analysis
Lee, Hua-Kuang⋅Li, Xiaoping⋅Miliordos, Evangelos and Hunt, Katharine L C
The Journal of chemical physics, vol. 150, (no. 20), pp. 204307, 2019-May-28. | Journal Article
 
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 C
The Journal of chemical physics, vol. 150, (no. 20), pp. 204307, May 28, 2019. | Journal Article
 
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6
Almeida, 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, Evangelos
Physical Chemistry Chemical Physics, 2019-00-00. | Journal Article
 
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/c8cp07420h
Almeida, 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. | Journal Article
2018
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO 0
Almeida, Nuno M S⋅Ariyarathna, Isuru R and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, 2018-May-16. | Journal Article
 
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, Evangelos
Physical chemistry chemical physics, vol. 2, (no. 21), pp. 14578-14586, May 30, 2018. | Journal Article
 
Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation
Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, vol. 20, (no. 17), pp. 12287, 2018-May-07. | Journal Article
 
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, Evangelos
Physical chemistry chemical physics, vol. 2, (no. 17), pp. 12278-12287, May 3, 2018. | Journal Article
 
Aufbau rules for solvated electron precursors: Be(NH3)40,± complexes and beyond
Ariyarathna, I. R⋅Khan, S. N⋅Pawłowski, F.⋅Ortiz, J. V and Miliordos, E
Journal of Physical Chemistry Letters, vol. 9, pp. 84, 2018. | Journal Article
 
Aufbau Rules for Solvated Electron Precursors: Be(NH3)4 0,± Complexes and Beyond
Ariyarathna, Isuru R.⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
The Journal of Physical Chemistry Letters, vol. 9, (no. 1), pp. 88, 20180104. | Journal Article
 
Communication: Water activation and splitting by single metal-atom anions
Liu, Gaoxiang⋅Miliordos, Evangelos⋅Ciborowski, Sandra M⋅Tschurl, Martin⋅Boesl, Ulrich⋅Heiz, Ulrich⋅Zhang, Xinxing⋅Xantheas, Sotiris S and Bowen, Kit
The Journal of Chemical Physics, vol. 149, (no. 22), pp. 221101, 20181214. | Journal Article
 
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 )3
Ariyarathna, Isuru R and Miliordos, Evangelos
International Journal of Quantum Chemistry, vol. 118, (no. 18), pp. e25673, 2018-09-15. | Journal Article
 
Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H–H separation in the ground singlet state
Miliordos, Evangelos and Hunt, Katharine L. C
The Journal of Chemical Physics, vol. 149, (no. 23), pp. 234103, 20181221. | Journal Article