103 Publications (Page 4 of 5)
2014
Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters
Miliordos, Evangelos and Xantheas, Sotiris
Theoretical Chemistry Accounts, vol. 133, (no. 4), pp. 12, 20140400. | Journal Article
2013
ChemInform Abstract: Unusual Inorganic Biradicals: A Theoretical Analysis
Miliordos, Evangelos⋅Ruedenberg, Klaus and Xantheas, Sotiris S
ChemInform, vol. 44, (no. 37), pp. no, September 10, 2013. | Journal Article
 
Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates
Miliordos, Evangelos and Xantheas, Sotiris S
The Journal of Physical Chemistry A, vol. 117, (no. 32), pp. 7029, 20130815. | Journal Article
 
Ground and excited states of vanadium hydroxide isomers and their cations, VOH(0,+) and HVO(0,+).
Miliordos, Evangelos⋅Harrison, James F and Hunt, Katharine L
The Journal of chemical physics, vol. 138, (no. 11), pp. 114305, 2013/Mar/21. | Journal Article
 
Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+
Miliordos, Evangelos⋅Harrison, James F and Hunt, Katharine L
Journal of Chemical Physics, vol. 138, (no. 11), 2013. | Journal Article
 
Hirshfeld density partitioning technique: A first application to the transition metal compounds, HScO, TiO, VO
Miliordos, Evangelos and Harrison, James F
Journal of Chemical Physics, vol. 138, (no. 18), 2013. | Journal Article
 
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 theory
Miliordos, Evangelos⋅Aprà, Edoardo and Xantheas, Sotiris S
The Journal of chemical physics, vol. 139, (no. 11), pp. 114302, 2013-Sep-21. | Journal Article
 
Unusual Inorganic Biradicals: A Theoretical Analysis
Miliordos, Evangelos⋅Miliordos, Evangelos⋅Ruedenberg, Klaus⋅Ruedenberg, Klaus⋅Xantheas, Sotiris S and Xantheas, Sotiris S
Angewandte Chemie International Edition, vol. 52, (no. 22), pp. 5739, May 27, 2013. | Journal Article
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 L
The Journal of chemical physics, vol. 136, (no. 4), pp. 044320, 2012/Jan/28. | Journal Article
2011
Ab initio investigation of titanium hydroxide isomers and their cations, TiOH(0,+) and HTiO(0,+).
Miliordos, Evangelos⋅Harrison, James F and Hunt, Katharine L
The Journal of chemical physics, vol. 135, (no. 14), pp. 144111, 2011/Oct/14. | Journal Article
 
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 L
The journal of physical chemistry. A, vol. 115, (no. 17), pp. 4436-47, 2011/May/5. | Journal Article
 
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, Katharine
Journal of Physical Chemistry A, vol. 115, (no. 17), pp. 4436, 20110505. | Journal Article
 
First principles study of the ground and excited states of FeO, FeO + , and FeO
Sakellaris, Constantine N⋅Sakellaris, Constantine⋅Miliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, Aristides
Journal of Chemical Physics, vol. 134, (no. 23), pp. 234308-16, 2011-06-17. | Journal Article
 
Particle in a Möbius wire and half-integer orbital angular momentum
Miliordos, Evangelos
Physical Review A, vol. 83, (no. 6), 2011-06-00. | Journal Article
 
Particle in a Moebius wire and half-integer orbital angular momentum
Miliordos, Evangelos
Physical Review. A, vol. 83, (no. 6), 2011-06-15. | Journal Article
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 states
Miliordos, Evangelos and Mavridis, Aristides
Journal of Chemical Physics, vol. 132, (no. 16), pp. 164307-16, 2010-04-28. | Journal Article
 
Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0
Miliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, Aristides
The Journal of Physical Chemistry A, vol. 114, (no. 33), pp. 8572, 20100826. | Journal Article
 
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, Aristides
Journal of Physical Chemistry A, vol. 114, (no. 33), pp. 8536, 20100826. | Journal Article
 
Hückel versus Möbius aromaticity: The particle in a cylinder versus a Möbius strip
Miliordos, Evangelos
Physical Review A, vol. 82, (no. 6), 2010-12-00. | Journal Article
 
Hueckel versus Moebius aromaticity: The particle in a cylinder versus a Moebius strip
Miliordos, Evangelos
Physical Review. A, vol. 82, (no. 6), 2010-12-15. | Journal Article
2008
Ab initio investigation of the electronic structure and bonding of BH, B H − , and HBBH molecules
Miliordos, Evangelos⋅Miliordos, Evangelos⋅Mavridis, Aristides and Mavridis, Aristides
Journal of Chemical Physics, vol. 128, (no. 14), pp. 144308-15, 2008-04-11. | Journal Article
2007
All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI
Miliordos, Evangelos⋅Miliordos, Evangelos⋅Papakondylis, Aristotle⋅Papakondylis, Aristotle⋅Tsekouras, Athanasios⋅Tsekouras, Athanasios A⋅Mavridis, Aristides and Mavridis, Aristides
The Journal of Physical Chemistry A, vol. 111, (no. 39), pp. 10009, 20071004. | Journal Article
 
All‐Electron First Principles Calculations of the Ground and Some Low‐Lying Excited States of BaI
Miliordos, Evangelos⋅Papakondylis, Aristotle⋅Tsekouras, Athanasios A and Mavridis, Aristides
ChemInform, vol. 38, (no. 50), pp. no, December 11, 2007. | Journal Article
 
Electronic Structure of Vanadium Oxide. Neutral and Charged Species, VO0
Miliordos, Evangelos and Mavridis, Aristides
The Journal of Physical Chemistry A, vol. 111, (no. 10), pp. 1965, 20070315. | Journal Article
 
Electronic structure of vanadium oxide: Neutral and charged species, [V.sup.0,plusmn]
Miliordos, Evangelos and Mavridis, Aristides
Journal of Physical Chemistry A, vol. 111, (no. 10), pp. 1953, 20070315. | Journal Article