104 Publications (Page 4 of 5)
2014
On the Bonding Nature of Ozone (O3) and Its Sulfur-Substituted Analogues SO2, OS2, and S3: Correlation between Their Biradical Character and Molecular PropertiesMiliordos, Evangelos and Xantheas, Sotiris SJournal of the American Chemical Society, vol. 136, (no. 7), pp. 2817, 20140219.
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Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clustersMiliordos, Evangelos and Xantheas, SotirisTheoretical Chemistry Accounts, vol. 133, (no. 4), pp. 12, 20140400.
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2013
ChemInform Abstract: Unusual Inorganic Biradicals: A Theoretical AnalysisMiliordos, Evangelos⋅Ruedenberg, Klaus and Xantheas, Sotiris SChemInform, vol. 44, (no. 37), pp. no, September 10, 2013.
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Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal CoordinatesMiliordos, Evangelos and Xantheas, Sotiris SThe Journal of Physical Chemistry A, vol. 117, (no. 32), pp. 7029, 20130815.
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Ground and excited states of vanadium hydroxide isomers and their cations, VOH(0,+) and HVO(0,+).Miliordos, Evangelos⋅Harrison, James F and Hunt, Katharine LThe Journal of chemical physics, vol. 138, (no. 11), pp. 114305, 2013/Mar/21.
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Hirshfeld density partitioning technique: A first application to the transition metal compounds, HScO, TiO, VOMiliordos, Evangelos and Harrison, James FJournal of Chemical Physics, vol. 138, (no. 18), 2013.
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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 theoryMiliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris SThe Journal of chemical physics, vol. 139, (no. 11), pp. 114302, 2013-Sep-21.
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Unusual Inorganic Biradicals: A Theoretical AnalysisMiliordos, Evangelos⋅Miliordos, Evangelos⋅Ruedenberg, Klaus⋅Ruedenberg, Klaus⋅Xantheas, Sotiris S and Xantheas, Sotiris SAngewandte Chemie International Edition, vol. 52, (no. 22), pp. 5739, May 27, 2013.
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2012
Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: a new ab initio dipole surface for high-temperature applications.Li, Xiaoping⋅Mandal, Anirban⋅Miliordos, Evangelos and Hunt, Katharine LThe Journal of chemical physics, vol. 136, (no. 4), pp. 044320, 2012/Jan/28.
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2011
Ab initio investigation of titanium hydroxide isomers and their cations, TiOH(0,+) and HTiO(0,+).Miliordos, Evangelos⋅Harrison, James F and Hunt, Katharine LThe Journal of chemical physics, vol. 135, (no. 14), pp. 144111, 2011/Oct/14.
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First-principles calculations of the electronic and geometrical structures of neutral [Sc,O,H] molecules and the monocations, ScOH(0,+) and HScO(0,+).Miliordos, Evangelos and Hunt, Katharine LThe journal of physical chemistry. A, vol. 115, (no. 17), pp. 4436-47, 2011/May/5.
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First-principles calculations of the electronic and geometrical structures of neutral [Sc,O,H] molecules and the monocations, [ScOH.sup.0,+] and [HScO.sup.0,+]Miliordos, Evangelos and Hunt, KatharineJournal of Physical Chemistry A, vol. 115, (no. 17), pp. 4436, 20110505.
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First principles study of the ground and excited states of FeO, FeO + , and FeOSakellaris, Constantine N⋅Sakellaris, Constantine⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, AristidesJournal of Chemical Physics, vol. 134, (no. 23), pp. 234308-16, 2011-06-17.
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Particle in a Möbius wire and half-integer orbital angular momentumMiliordos, EvangelosPhysical Review A, vol. 83, (no. 6), 2011-06-00.
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Particle in a Moebius wire and half-integer orbital angular momentumMiliordos, EvangelosPhysical Review. A, vol. 83, (no. 6), 2011-06-15.
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2010
An accurate first principles study of the geometric and electronic structure of B 2 , B 2 − , B 3 , B 3 − , and B 3 H : Ground and excited statesMiliordos, Evangelos and Mavridis, AristidesJournal of Chemical Physics, vol. 132, (no. 16), pp. 164307-16, 2010-04-28.
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Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0Miliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, AristidesThe Journal of Physical Chemistry A, vol. 114, (no. 33), pp. 8572, 20100826.
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Electronic structure and bonding of the early 3d-transition metal diatomic oxides and their ions: Sc[O.sub.0],[+ or -], Ti[O.sub.0],[+ or -], Cr[O.sub.0],[+ or -], and Mn[O.sub.0]Miliordos, Evangelos and Mavridis, AristidesJournal of Physical Chemistry A, vol. 114, (no. 33), pp. 8536, 20100826.
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Hückel versus Möbius aromaticity: The particle in a cylinder versus a Möbius stripMiliordos, EvangelosPhysical Review A, vol. 82, (no. 6), 2010-12-00.
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Hueckel versus Moebius aromaticity: The particle in a cylinder versus a Moebius stripMiliordos, EvangelosPhysical Review. A, vol. 82, (no. 6), 2010-12-15.
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2008
Ab initio investigation of the electronic structure and bonding of BH, B H − , and HBBH moleculesMiliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, AristidesJournal of Chemical Physics, vol. 128, (no. 14), pp. 144308-15, 2008-04-11.
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2007
All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaIMiliordos, Evangelos⋅Miliordos, Evangelos⋅Papakondylis, Aristotle⋅Papakondylis, Aristotle⋅Tsekouras, Athanasios⋅Tsekouras, Athanasios A⋅Mavridis, Aristides and Mavridis, AristidesThe Journal of Physical Chemistry A, vol. 111, (no. 39), pp. 10009, 20071004.
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All‐Electron First Principles Calculations of the Ground and Some Low‐Lying Excited States of BaIMiliordos, Evangelos⋅Papakondylis, Aristotle⋅Tsekouras, Athanasios A and Mavridis, AristidesChemInform, vol. 38, (no. 50), pp. no, December 11, 2007.
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Electronic Structure of Vanadium Oxide. Neutral and Charged Species, VO0Miliordos, Evangelos and Mavridis, AristidesThe Journal of Physical Chemistry A, vol. 111, (no. 10), pp. 1965, 20070315.
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