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)
   [DOI: 10.1016/0166-1280(95)04265-8] [PDF]
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)
   [DOI: 10.1016/0009-2614(96)00738-5] [PDF]
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)
   [DOI: 10.1021/jp981088u] [PDF]
4. A Theoretical Investigation of the Ground X³Σ^- State of Nitrogen Bromide
   A. Kalemos, A. Mavridis and S. S. Xantheas
   J. Phys. Chem. A 102, 10536-10539 (1998)
   [DOI: 10.1021/jp982875u] [PDF]
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)
   [DOI: 10.1016/S0065-3276(08)60407-4] [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)
   [DOI: 10.1021/jp984614q] [PDF]
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)
   [DOI: 10.1063/1.480285] [PDF]
8. Electronic structure determination of chromium boride cation, CrB⁺
   A. Kalemos and A. Mavridis
   J. Chem. Phys. 113, 2270-2281 (2000)
   [DOI: 10.1063/1.482042] [PDF]
9. Theoretical Investigation of Scandium Carbide, ScC
   A. Kalemos, A. Mavridis, and J. F. Harrison
   J. Phys. Chem. A 105, 755-759 (2001)
   [DOI: 10.1021/jp003031p] [PDF]
10. Theoretical Investigation of Titanium Carbide, TiC: X³Σ⁺, a¹Σ⁺, A³Δ, and b¹Δ States
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 106, 3905-3908 (2002)
    [DOI: 10.1021/jp0141225] [PDF]
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)
    [DOI: 10.1063/1.1461817] [PDF]
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)
    [DOI: 10.1063/1.1584425] [PDF]
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)
    [DOI: 10.1063/1.1635797] [PDF]
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]
    [DOI: 10.1139/V04-045] [PDF]
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]
    [DOI: 10.1080/00268970412331293802] [PDF]
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)
    [DOI: 10.1063/1.1926228] [PDF]
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)
    [DOI: 10.1063/1.1926247] [PDF]
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)
    [DOI: 10.1063/1.2181972] [PDF]
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.]
    [DOI: 10.1021/jp070544o] [PDF]
20. Electronic structure and bonding of ozone
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 129, 054312 (8 pages) (2008)
    [DOI: 10.1063/1.2960629] [PDF]
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)
    [DOI: 10.1063/1.3005651] [PDF]
22. The electronic structure and bonding of AlNAl
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 130, 154308 (6 pages) (2009)
    [DOI: 10.1063/1.3106614] [PDF]
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)
    [DOI: 10.1021/jp906294d] [PDF]
24. The Sc₂ molecule revisited
    A. Kalemos, I. G. Kaplan, and A. Mavridis
    J. Chem. Phys. 132, 024309 (8 pages) (2010)
    [DOI: 10.1063/1.3290951] [PDF]
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)
    [DOI: 10.1063/1.3456178] [PDF]
26. Myths and Reality of Hypervalent Molecules. The Electronic Structure of FClO_x, x = 1-3, Cl₃PO, Cl₃PCH₂, Cl₃CClO, and C(ClO)₄
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 115, 2378-2384 (2011)
    [DOI: 10.1021/jp111330y] [PDF]
27. The electronic structure of Ti₂ and Ti₂⁺
    A. Kalemos and A. Mavridis
    J. Chem. Phys. 135, 134302 (8 pages) (2011)
    [DOI: 10.1063/1.3643380] [PDF]
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]
    [DOI: 10.1016/j.chemphys.2011.05.008] [PDF]
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)
    [DOI: 10.1063/1.4738958] [PDF]
30. An ab initio study of the E ³Π_g state of Iodine molecule.
    A. Kalemos, Á. Valdés, and R. Prosmiti
    J. Phys. Chem. A 116, 2366-2370 (2012)
    [DOI: 10.1021/jp3000202] [PDF]
31. Theoretical investigation of the He-I₂(E ³Π_g) 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] [PDF]
32. A new, definitive analysis of a very old spectrum: The highly perturbed A²Π_u - X ²Π_g 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] [PDF]
33. Reply to the "Comment on 'An ab initio study of the E ³Π_g state of Iodine molecule' "
    A. Kalemos, Á. Valdés, and R. Prosmiti
    J. Phys. Chem. A 117, 790-791 (2013)
    [DOI: 10.1021/jp309853g] [PDF]
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 X̃ ²Σ_u⁺ 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
    I. Magoulas and A. 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
    A. 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^+/-
    A. A. Vassilakis, A. Kalemos and A. 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
    A. Kalemos and R. 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
    I. Magoulas and A. 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"
    A. Kalemos
    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)]
    A. Kalemos
    J. Chem. Phys. 144, 027102 (2016)
    [DOI: 10.1063/1.4939242] [PDF]
44. Interpretation of the predissociation of the CO Rydberg W ¹Π (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 X̃²Σ_u⁺ state of BNB
    A. 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 W¹Π(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
    A. Kalemos
    J. Chem. Phys. 145, 214302 (2016)
    [DOI: 10.1063/1.4967819] [PDF]
48. The nature of the chemical bond in BeO^0,-, BeOBe^+,0,-, and in their hydrogenated products HBeO^0,-, BeOH, HBeOH, BeOBeH^+,0,-, and HBeOBeH
    A. Kalemos
    J. Chem. Phys. 146, 104307 (2017)
    [DOI: http://dx.doi.org/10.1063/1.4977930] [PDF]
49. Hypervalent Bonding in the OF(a⁴Σ^-), SF(a⁴Σ^-), SF₅/SF₆, and OSF₄ Species
    A. Kalemos
    J. Phys. Chem. A 122, 2178-2183 (2018)
    [DOI: 10.1021/acs.jpca.7b10750] [PDF]
50. The Nature of the Chemical bond in Borazine (B₃N₃H₆), Boroxine (B₃O₃H₃), Carborazine (B₂N₂C₂H₆) and Related Species
    A. Kalemos
    Int. J. Quantum Chem. 118, e25650 (2018)
    [DOI: 10.1002/qua.25650] [PDF]
51. The Nature of the Chemical Bond in BeF^- and Related Species
    A. Kalemos
    J. Phys. Chem. A 122, 8882-8885 (2018)
    [DOI: 10.1021/acs.jpca.8b07536] [PDF]
52. "Hypervalency" and the chemical bond
    A. Kalemos, I. R. Ariyarathna, S. N. Khan, E. Miliordos, A. Mavridis
    Comp. Theor. Chem. 1153, 65-74 (2019)
    [DOI: 10.1016/j.comptc.2019.02.014] [PDF]
53. Metal-Free Activation of N₂ by Persistent Carbene Pairs: An Ab Initio Investigation
    S. N. Khan, A. Kalemos, and E. Miliordos
    J. Phys. Chem. C 123, 21548-21553 (2019)
    [DOI: 10.1021/acs.jpcc.9b05124] [PDF]
54. Be₃^-, an ab initio study
    A. Kalemos
    Chem. Phys. Lett. 739, 136964 (2020)
    [DOI: 0.1016/j.cplett.2019.136964] [PDF]
55. The nature of the chemical bond in NO₃, neutral and anion
    A. Kalemos
    Theor. Chem. Acc. 139, 50 (2020)
    [DOI: 10.1007/s00214-020-2563-6] [PDF]
56. Some ab initio thoughts on the bonding in O₃H
    A. Kalemos
    Mol. Phys. 119, e1804082 (2021)
    [DOI: 10.1080/00268976.2020.1804082] [PDF]
57. Ab initio study on the bonding in H₂CO₃ and related species
    A. Kalemos
    Mol. Phys. 119, e1952327 (2021)
    [DOI: 10.1080/00268976.2021.1952327] [PDF]
58. CH₄, an ab initio story of an archetypal species
    A. Kalemos
    J. Chem. Phys. 156, 214303 (2022)
    [DOI: 10.1063/5.0088788] [PDF]
59. An ab initio study of the bonding in BeH (X²Σ⁺), BeH^- (X¹Σ⁺), Be₂(X¹Σ⁺_g), O₃ (X̃¹A₁), and CO₃ (X̃¹A₁) through an adiabatic to diabatic transformation
    A. Kalemos
    Mol. Phys. 121, e2230315 (2023)
    [DOI: 10.1080/00268976.2023.2230315] [PDF]
60. An ab initio journey into the electronic structure of Be₃
    A. Kalemos
    Mol. Phys. 122, e2297822 (2024)
    [DOI: 10.1080/00268976.2023.2297822] [PDF]