A. Kalemos: Publications

  1. An ab initio study of Li+...C-S, a purely electrostatic molecule
    A. Kalemos, A. Papakondylis and A. Mavridis
    J. Mol. Struct. (THEOCHEM) 357, 97-101 (1995)
    [PDF] [DOI: 10.1016/0166-1280(95)04265-8]
  2. Elucidation of the Structural Characteristics of the Isovalent Systems Li[CO] and Li[CS] by Ab Initio Methods
    A. Kalemos, A. Papakondylis and A. Mavridis
    Chem. Phys. Lett. 259, 185-192 (1996)
    [PDF] [DOI: 10.1016/0009-2614(96)00738-5]
  3. Bonding Investigation of the Ground and Low-Lying States of the Titanium Boride Cation TiB+
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 102, 5982-5992 (1998)
    [PDF] [DOI: 10.1021/jp981088u]
  4. A Theoretical Investigation of the Ground X3- State of Nitrogen Bromide
    A. Kalemos, A. Mavridis and S. S. Xantheas
    J. Phys. Chem. A 102, 10536-10539 (1998)
    [PDF] [DOI: 10.1021/jp982875u]
  5. On the Electronic Structure of ScB+: Ground and Low-Lying Excited States
    A. Kalemos and A. Mavridis
    Adv. Quantum Chem. 32, 69-91 (1999)
    [PDF]
  6. Ground and Low-Lying States of Vanadium Boride Cation VB+. An ab initio Investigation
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 103, 3336-3345 (1999)
    [PDF] [DOI: 10.1021/jp984614q]
  7. An accurate description of the ground and excited states of CH
    A. Kalemos, A. Mavridis, and A. Metropoulos
    J. Chem. Phys. 111, 9536-9548 (1999)
    [PDF] [DOI: 10.1063/1.480285]
  8. Electronic structure determination of chromium boride cation, CrB+
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 113, 2270-2281 (2000)
    [PDF] [DOI: 10.1063/1.482042]
  9. Theoretical Investigation of Scandium Carbide, ScC
    A. Kalemos, A. Mavridis, and J. F. Harrison
    J. Phys. Chem. A 105, 755-759 (2001)
    [PDF] [DOI: 10.1021/jp003031p]
  10. Theoretical Investigation of Titanium Carbide, TiC: X3+, a1+, A3, and b1 States
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 106, 3905-3908 (2002)
    [PDF] [DOI: 10.1021/jp0141225]
  11. An accurate description of the ground and excited states of SiH
    A. Kalemos, A. Mavridis, and A. Metropoulos
    J. Chem. Phys. 116, 6529-6540 (2002)
    [PDF] [DOI: 10.1063/1.1461817]
  12. Electronic structure of linear TiCH
    A. Kalemos, T. H. Dunning, Jr., J. F. Harrison, and A. Mavridis
    J. Chem. Phys. 119, 3745-3750 (2003)
    [PDF] [DOI: 10.1063/1.1584425]
  13. On the symmetry breaking of BNB. Real or artifactual?
    A. Kalemos, T. H. Dunning, Jr. and A. Mavridis
    J. Chem. Phys. 120, 1813-1819 (2004)
    [PDF] [DOI: 10.1063/1.1635797] [Abstract]
  14. CH2 revisited
    A. Kalemos, T. H. Dunning, A. Mavridis and J. F. Harrison
    Can. J. Chem. 82, 684-693 (2004) [invited article, special issue dedicated to G. Herzberg]
    [PDF] [Abstract] [DOI: 10.1139/V04-045]
  15. SiH2, a critical study
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    Mol. Phys. 102, 2597-2606 (2004) [invited article, special issue dedicated to N. Handy]
    [PDF] [DOI: 10.1080/00268970412331293802]
  16. The electronic structure of vanadium carbide, VC
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    J. Chem. Phys. 123, 014301 (8 pages) (2005)
    [PDF] [DOI: 10.1063/1.1926228]
  17. First principles investigation of chromium carbide, CrC
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    J. Chem. Phys. 123, 014302 (8 pages) (2005)
    [PDF] [DOI: 10.1063/1.1926247]
  18. Ab initio study of the electronic structure of manganese carbide, MnC.
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    J. Chem. Phys. 124, 154308 (2006)
    [PDF] [DOI: 10.1063/1.2181972]
  19. Ab initio Study of the Electronic Structure and Bonding of Aluminum Nitride, AlN
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 111, 11221-11231 (2007) [invited paper, special issue dedicated to T. H. Dunning, Jr.]
    [PDF] [DOI: 10.1021/jp070544o]
  20. Electronic structure and bonding of ozone
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 129, 054312 (8 pages) (2008)
    [PDF] [DOI: 10.1063/1.2960629]
  21. The electronic structure of the two lowest states of CuC
    A. Kalemos, T. H. Dunning, Jr., and a. Mavridis
    J. Chem. Phys. 129, 174306 (4 pages) (2008)
    [PDF] [DOI: 10.1063/1.3005651]
  22. The electronic structure and bonding of AlNAl
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 130, 154308 (6 pages) (2009)
    [PDF] [DOI: 10.1063/1.3106614]
  23. Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 113, 13972-13975 (2009)
    [PDF] [DOI: 10.1021/jp906294d]
  24. The Sc2 molecule revisited
    A. Kalemos, I. G. Kaplan, and A. Mavridis
    J. Chem. Phys. 132, 024309 (8 pages) (2010)
    [PDF] [DOI: 10.1063/1.3290951]
  25. Electronic spectroscopy and electronic structure of diatomic CrC
    D. J. Brugh, M. D. Morse, A. Kalemos, and A. Mavridis
    J. Chem. Phys. 133, 034303 (8 pages) (2010)
    [PDF] [DOI: 10.1063/1.3456178]
  26. Myths and Reality of Hypervalent Molecules. The Electronic Structure of FClOx, x = 1-3, Cl3PO, Cl3PCH2, Cl3CClO, and C(ClO)4
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 115, 2378-2384 (2011)
    [PDF] [DOI: 10.1021/jp111330y]
  27. The electronic structure of Ti2 and Ti2+
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 135, 134302 (8 pages) (2011)
    [PDF] [DOI: 10.1063/1.3643380]
  28. Structure and bonding of ScCN and ScNC: Ground and low-lying states
    A. Kalemos, A. Metropoulos and A. Mavridis
    Chem. Phys. 399, 46-49 (2012) [invited paper; special issue dedicated to Gerardo Delgado-Barrio]
    [PDF] [DOI: 10.1016/j.chemphys.2011.05.008]
  29. Electronic spectroscopy and electronic structure of diatomic TiFe
    O. Krechkivska, M. D. Morse, A. Kalemos, and A. Mavridis
    J. Chem. Phys. 137, 054302 (12 pages) (2012)
    [PDF] [DOI: 10.1063/1.4738958]
  30. An ab initio study of the E 3g state of Iodine molecule.
    A. Kalemos, Á. Valdés, and R. Prosmiti
    J. Phys. Chem. A 116, 2366-2370 (2012)
    [DOI: 10.1021/jp3000202]
  31. Theoretical investigation of the He-I2(E 3g) ion-pair state: Ab initio intermolecular potential and vibrational levels.
    A. Kalemos, Á. Valdés, and R. Prosmiti
    J. Chem. Phys. 137, 034303(1-8) (2012)
    [DOI: 10.1063/1.4733983]
  32. A new, definitive analysis of a very old spectrum: The highly perturbed A2u - X 2g band system of the chlorine cation (Cl2+).
    M. A. Gharaibeh, D. J. Clouthier, A. Kalemos, H. Lefebvre-Brion and R. W. Field
    J. Chem. Phys. 137, 194317(1-13) (2012)
    [DOI: 10.1063/1.4765334]
  33. Reply to the "Comment on 'An ab initio study of the E 3g state of Iodine molecule' "
    A. Kalemos, Á. Valdés, and R. Prosmiti
    J. Phys. Chem. A 117, 790-791 (2013)
    [DOI: 10.1021/jp309853g]
  34. An ab initio study of the electronic structure of BF and BF+
    I. Magoulas, A. Kalemos, and A. Mavridis
    J. Chem. Phys. 138, 104312 (12 pages) (2013)
    [DOI: 10.1063/1.4793738] [PDF]
  35. Symmetry breaking in a nutshell: The odyssey of a pseudo problem in molecular physics. The X-tilde 2u+ BNB case revisited
    A. Kalemos
    J. Chem. Phys. 138, 224302 (2013) (7 pages) (2013)
    [DOI: 10.1063/1.4809527] [PDF]
  36. An ab initio study of the electronic structure of boron arsenide, BAs
    Ilias Magoulas and Apostolos Kalemos
    J. Chem. Phys. 139, 154309 (11 pages) (2013)
    [DOI: 10.1063/1.4824886] [PDF]
  37. All electron ab initio calculations on the ScTi molecule: a really hard nut to crack
    Apostolos Kalemos and Aristides Mavridis
    Theor. Chem. Acc. 132, 1408-1416 (2013)
    [DOI: 10.1007/s00214-013-1408-y] [PDF]
  38. Accurate first principles calculations on chlorine fluoride ClF and its ions ClF+/-
    Athanassios A. Vassilakis, Apostolos Kalemos and Aristides Mavridis
    Theor. Chem. Acc. 133, 1436-1450 (2014)
    [DOI: 10.1007/s00214-013-1436-7] [PDF]
  39. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl
    Apostolos Kalemos and Rita Prosmiti
    J. Chem. Phys. 141, 104312 (2014)
    [DOI: 10.1063/1.4894771] [PDF]
  40. An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO+), and anionic (BO-) species
    Ilias Magoulas and Apostolos Kalemos
    J. Chem. Phys. 141, 124308 (2014)
    [DOI: 10.1063/1.4895820] [PDF]
  41. Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2 +), and anionic (Fe2-) species
    A. Kalemos
    J. Chem. Phys. 142, 244304 (10 pages) (2015)
    [DOI: 10.1063/1.4922793] [PDF]
  42. Comment on "Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2"
    Kalemos Apostolos
    J. Phys. Chem. A 120, 169 (2016)
    [DOI: 10.1021/acs.jpca.5b09431] [PDF]
  43. Response to "Comment on 'Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2-) species'" [J. Chem. Phys. 144, 027101 (2016)]
    Apostolos Kalemos
    J. Chem. Phys. 144, 027102 (2016)
    [DOI: 10.1063/1.4939242] [PDF]
  44. Interpretation of the predissociation of the CO Rydberg W 1 (v = 1) level
    H. Lefebvre-Brion and A. Kalemos
    J. Chem. Phys. 144, 134302 (2016)
    [DOI: 10.1063/1.4945117] [PDF]
  45. Revisiting the symmetry breaking in the X~2u+ state of BNB
    Apostolos Kalemos
    J. Chem. Phys. 144, 234315 (2016)
    [DOI: 10.1063/1.4954061] [PDF]
  46. Note: Calculation of the branching ratios for the predissociation of the Rydberg CO W1(v=1) level
    H. Lefebvre-Brion and A. Kalemos
    J. Chem. Phys. 145, 166102 (2016)
    [DOI: 10.1063/1.4966687] [PDF]
  47. The nature of the chemical bond in Be2+, Be2, Be2-, and Be3
    Apostolos Kalemos
    J. Chem. Phys. 145, 214302 (2016)
    [DOI: 10.1063/1.4967819] [PDF]
  48. The nature of the chemical bond in BeO0,-, BeOBe+,0,-, and in their hydrogenated products HBeO0,-, BeOH, HBeOH, BeOBeH+,0,-, and HBeOBeH
    Apostolos Kalemos
    J. Chem. Phys. 146, 104307 (2017)
    [DOI: http://dx.doi.org/10.1063/1.4977930] [PDF]
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