103 Publications (Page 3 of 5)
2018
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
 
Enantioselective Allenylation of Aldehydes via Brønsted Acid Catalysis
Wang, Mengzhou⋅Wang, Mengzhou⋅Khan, Shahriar⋅Khan, Shahriar⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Chen, Ming and Chen, Ming
Advanced Synthesis & Catalysis, vol. 360, (no. 23), pp. 4639, 2018-12-03. | Journal Article
 
Enantioselective Syntheses of Homopropargylic Alcohols via Asymmetric Allenylboration
Wang, Mengzhou⋅Wang, Mengzhou⋅Khan, Shahriar⋅Khan, Shahriar⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Chen, Ming and Chen, Ming
Organic Letters, vol. 20, (no. 13), pp. 3814, 20180706. | Journal Article
 
Ligand field effects on the ground and excited states of reactive FeO 2+ species
Kirkland, Justin K⋅Khan, Shahriar N⋅Casale, Bryan⋅Miliordos, Evangelos and Vogiatzis, Konstantinos D
Physical chemistry chemical physics : PCCP, vol. 20, (no. 45), pp. 28786, 2018-Nov-21. | Journal Article
 
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/c8cp05372c
Kirkland, 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. | Journal Article
 
Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05497e
Ariyarathna, 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. | Journal Article
2017
A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO.sub.3
Miliordos, Evangelos⋅Caratzoulas, Stavros and Vlachos, Dionisios
Applied Catalysis A, General, vol. 530, pp. 75, 20170125. | Journal Article
 
Aufbau Rules for Solvated Electron Precursors: Be(NH 3 ) 4 0,± Complexes and Beyond
Ariyarathna, 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, Evangelos
The journal of physical chemistry letters, 2017-Dec-12. | Journal Article
 
The role of O(1D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent molecules
Khan, Shahriar N and Miliordos, Evangelos
Physical Chemistry Chemical Physics, vol. 19, (no. 28), pp. 18152-18155, Jul 19, 2017. | Journal Article
 
The Versatile Personality of Beryllium: Be(O2)1–2 vs Be(CO)1–2
Ariyarathna, Isuru R and Miliordos, Evangelos
The Journal of Physical Chemistry A, vol. 121, (no. 37), pp. 7058, 20170921. | Journal Article
 
The Versatile Personality of Beryllium: Be.sub.1-2
Ariyarathna, Isuru R and Miliordos, Evangelos
Journal of Physical Chemistry A, vol. 121, (no. 37), pp. 7051, Sep 21, 2017. | Journal Article
 
Th(iv) and Ce(iv) napthylsalophen sandwich complexes: characterization of unusual thorium fluorescence in solution and solid-state
Hardy, 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. | Journal Article
2016
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra
Miliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris S
Journal of Chemical Theory and Computation, vol. 12, (no. 8), pp. 4014, 20160809. | Journal Article
 
Erratum: Hückel versus Möbius aromaticity: The particle in a cylinder versus a Möbius strip [Phys. Rev. A82, 062118 (2010)]
Miliordos, Evangelos
Physical Review A, vol. 94, (no. 1), 2016-07-00. | Journal Article
 
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 spectra
Wolke, 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 A
Journal of Chemical Physics, vol. 144, (no. 7), 2016-02-21. | Journal Article
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 17
Miliordos, Evangelos and Xantheas, Sotiris
Journal of Chemical Physics, vol. 142, (no. 23), 2015-06-21. | Journal Article
 
A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction
Werhahn, Jasper⋅Miliordos, Evangelos and Xantheas, Sotiris
Chemical Physics Letters, vol. 619, (no. C), 2015-01-01. | Journal Article
 
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer
Miliordos, Evangelos and Xantheas, Sotiris
Journal of Chemical Physics, vol. 142, (no. 9), 2015-03-07. | Journal Article
 
Quantum mechanical calculation of the collision-induced absorption spectra of N{sub 2}–N{sub 2} with anisotropic interactions
Karman, Tijs⋅Karman, Tijs⋅Groenenboom, Gerrit⋅Miliordos, Evangelos⋅Hunt, Katharine L. C.⋅Avoird, Ad⋅Miliordos, Evangelos⋅Groenenboom, Gerrit C.⋅Avoird, Ad and Hunt, Katharine
Journal of Chemical Physics, vol. 142, (no. 8), 2015-02-28. | Journal Article
 
The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth
Miliordos, Evangelos and Xantheas, Sotiris
Angewandte Chemie (International Edition), vol. 55, (no. 3), 2015-12-04. | Journal Article
2014
Benchmark theoretical study of the [Pi]-[Pi] binding energy in the benzene dimer
Miliordos, Evangelos⋅Apra, Edoardo and Xantheas, Sotiris
Journal of Physical Chemistry A, vol. 118, (no. 35), pp. 7568, 20140904. | Journal Article
 
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer
Miliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris S
The Journal of Physical Chemistry A, vol. 118, (no. 35), pp. 7578, 20140904. | Journal Article
 
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/c3cp53636j
Miliordos, Evangelos and Xantheas, Sotiris S
(no. 15), pp. 6892, 20140319. | Journal Article
 
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
Sahu, Nityananda⋅Gadre, Shridhar R⋅Rakshit, Avijit⋅Bandyopadhyay, Pradipta⋅Miliordos, Evangelos and Xantheas, Sotiris S
The Journal of chemical physics, vol. 141, (no. 16), pp. 164304, 2014-Oct-28. | Journal Article
 
On the Bonding Nature of Ozone (O3) and Its Sulfur-Substituted Analogues SO2, OS2, and S3: Correlation between Their Biradical Character and Molecular Properties
Miliordos, Evangelos and Xantheas, Sotiris S
Journal of the American Chemical Society, vol. 136, (no. 7), pp. 2817, 20140219. | Journal Article