All Stories

  1. Accurate ab initio investigation of the ground and some low-lying electronic states of boron monoiodide, BI, and its ions BI+ and BI−

    Article • Chemical Physics Letters, January 2018, Elsevier

    Dr Aristotle Papakondylis

  2. The story of the B 4 H 4 molecule told again

    Article • Computational and Theoretical Chemistry, September 2017, Elsevier

    Dr Aristotle Papakondylis

  3. Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the “Unusual” N2F+ Species

    Article • The Journal of Physical Chemistry A, November 2016, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  4. Structural parameters of the ground states of the quasi-stable diatomic anions CO− , BF− , and BCl− as obtained by conventional Ab Initio methods

    Article • International Journal of Quantum Chemistry, March 2015, Wiley

    Dr Aristotle Papakondylis

  5. Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules 11BNg (X2Π, A2Σ+) and 11BNg2 (X̃2B1), Ng = 4He, 20Ne, 40Ar, 84Kr, and 132Xe

    Article • The Journal of Physical Chemistry A, May 2014, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  6. Accurate structural parameters and binding energy of the

    Article • Chemical Physics Letters, April 2014, Elsevier

    Dr Aristotle Papakondylis

  7. Xenon oxides, sulfides, and oxysulfides. A theoretical ab initio investigation

    Article • Computational and Theoretical Chemistry, July 2013, Elsevier

    Dr Aristotle Papakondylis

  8. Ab initio study of the ground and excited states of the zinc sulfide diatomic system, ZnS

    Article • Chemical Physics Letters, August 2011, Elsevier

    Dr Aristotle Papakondylis

  9. Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,±. Ground and Excited States

    Article • The Journal of Physical Chemistry A, September 2010, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  10. Ab initio investigation of the lowest

    Article • Chemical Physics Letters, January 2010, Elsevier

    Dr Aristotle Papakondylis

  11. All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  12. Ab Initio Investigation of the Electronic Structure and Bonding of the HC(N2)x+and HC(CO)x+Cations,x= 1, 2

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  13. Carbonyl Boron and Related Systems:  An ab Initio Study of B−X and YB⋮BY (1Σg+), Where X = He, Ne, Ar, Kr, CO, CS, N2and Y = Ar, Kr, CO, CS, N2

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  14. Ab initioinvestigation of the ground state properties of PO, PO+, and PO−

    Article • The Journal of Chemical Physics, September 2003, American Institute of Physics

    Dr Aristotle Papakondylis

  15. Theoretical Investigation of the Electronic States of Calcium Carbide, CaC

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  16. On the Bonding Nature of the N5+(=N(N2)2+) Cation and Related Species N(CO)x+, N(NH3)x+, and NRx+,x= 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  17. Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical Investigation

    Article • The Journal of Physical Chemistry A, July 2001, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  18. A highly accurate first principles determination of the electron affinity of BO(X2Σ+) and binding energy of BO−(X1Σ+)

    Article • Chemical Physics Letters, June 2001, Elsevier

    Dr Aristotle Papakondylis

  19. On the electronic structure of the ground (X3Σ−) and some low-lying excited states (A3Π, a1Δ, b1∑+, B3Σ−) of the isovalent species PLi and PNa

    Article • Journal of Molecular Structure THEOCHEM, October 1997, Elsevier

    Dr Aristotle Papakondylis

  20. An ab initio study of Li+ …CS, a purely electrostatic system

    Article • Journal of Molecular Structure THEOCHEM, November 1995, Elsevier

    Dr Aristotle Papakondylis

  21. Theoretical Study of the Electronic and Geometrical Structure of the Ground and Low-Lying States of NCl2, PCl2, NCl, and PCl Radicals

    Article • The Journal of Physical Chemistry, July 1995, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  22. The ScPH+ Cation

    Article • The Journal of Physical Chemistry, November 1994, American Chemical Society (ACS)

    Dr Aristotle Papakondylis

  23. Electronic and geometrical structure of the NF2 radical

    Article • Chemical Physics Letters, December 1993, Elsevier

    Dr Aristotle Papakondylis

  24. A mechanistic study of the physical quenching of Mg* by C2H2. Comparison of adiabatic and diabatic potential energy surfaces

    Article • Chemical Physics Letters, November 1990, Elsevier

    Dr Aristotle Papakondylis

  25. Quenching of the 3P and 1P states of Mg by acetylene and possible formation of vinylidene. A theoretical ab initio SCF CI study

    Article • Chemical Physics, May 1990, Elsevier

    Dr Aristotle Papakondylis

  26. Article • American Chemical Society (ACS)

    Dr Aristotle Papakondylis