Quenching of the 3P and
1P states of Mg by acetylene
and possible formation of vinylidene. A Theoretical ab initio SCF-CI study,
P.Chaquin, A.Sevin, A.Papakondylis,Chem. Physics,
143, 39-45
(1990). (doi: 10.1016/0301-0104(90)85004-G) [PDF]
A mechanistic study of the physical quenching of Mg* by C2H2.
Comparison of adiabatic and diabatic potential energy surfaces, A.Sevin,
P.Chaquin, A.Papakondylis, Chem. Phys. Letters, 174,
185-190 (1990).(doi: 10.1016/0009-2614(90)80104-L) [PDF]
Theoretical study of the quenching of the low-lying excited states of
Li and Mg by CH4, P. Chaquin, A. Papakondylis, C. Giessner-Prettre,
A.Sevin, J. Phys. Chem., 94, 7352-7357 (1990). (doi: 10.1021/j100382a008) [PDF]
Potential Energy Surface diabatisation : application to the study of
excited atom deactivation by small molecules, A. Sevin, A.Papakondylis,
C. Giessner-Prettre, P.Chaquin, J. Chim. Phys., 87, 955-961
(1990). (doi: 10.1051/jcp/1990870955) [PDF]
Electronic and Geometrical Structure of NF2 Radical,
A. Papakondylis and A. Mavridis, Chem. Phys. Lett.216, 167
(1993). (doi: 10.1016/0009-2614(93)E1254-E) [PDF]
All-Electron ab initio Calculations on Tetramethyltin, A.
Papakondylis, A. Mavridis and B. Bigot, J. Phys. Chem.98,
8906 (1994). (doi: 10.1021/j100087a015) [ PDF]
The Low-Lying States of ScPH+. The ScP+ + H and
Sc+ + PH dissociation limits, A. Metropoulos, A. Mavridis,
and A. Papakondylis,
J. Phys. Chem.98, 12232 (1994). (doi: 10.1021/j100098a018) [PDF]
Theoretical Study of the Electronic and Geometrical Structure of the
Ground and Low Lying States of NCl2, PCl2, NCl and
PCl Radicals, A. Papakondylis, A. Mavridis and A. Metropoulos, J.
Phys. Chem.99, 10759 (1995). (doi: 10.1021/j00027a014) [PDF]
Li+...C-S, a Purely Electrostatic Molecule, A. Kalemos,
A. Papakondylis and A. Mavridis,
J. Mol. Struct. (THEOCHEM) 357,
97 (1995). (doi: 10.1016/0166-1280(95)04265-8) [PDF]
Ab initio study of the ground and several excited states of the NLi
system, Spyridoula Matsika, Aristotle Papakondylis, Aristides Mavridis,
Chem.
Phys. Lett. 250, 409 (1996). (doi: 10.1016/0009-2614(96)00010-3) [PDF]
Ab initio study of the structure of a-MoO3
solid and study of the adsorption of H2O and CO molecules
on its (100) surface, A. Papakondylis, P. Sautet, J. Phys.
Chem., 100, 10681-10688 (1996). (doi: 10.1021/jp953727w) [PDF]
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 (1996). (doi: 10.1016/0009-2614(96)00738-5) [PDF]
On the Electronic Structure of the Ground (X3Σ−)
and Some Low-Lying States (A3Π, a1Δ,
b1Σ+, B3Σ−)
of the Isovalent Species P-Li and P-Na, D. Tzeli, A. Papakondylis and
A. Mavridis, J. Mol. Struct.(THEOCHEM) 417, 277 (1997). (doi: 10.1016/S0166-1280(97)00146-2) [PDF]
On the Electronic Structure of NLi2 and PLi2.
Ground and Low-Lying Excited States, D. Tzeli, A. Papakondylis and
A. Mavridis,
J. Phys. Chem. A102, 2223 (1998). (doi: 10.1021/jp972998z) [PDF]
A Theoretical Investigation of the Structure and Bonding of Diazomethane
CH2N2, A. Papakondylis and A. Mavridis, J.
Phys. Chem. A103, 1255 (1999). (doi: 10.1021/jp983403i) [PDF]
Electronic and Geometrical Structure of the Sc[BO]+ Cation.
An Ab Initio Investigation, A. Papakondylis and A. Mavridis, J.
Phys. Chem. A103, 9359 (1999). (doi: 10.1021/jp992585t) [PDF]
A highly accurate first principles determination of the electron affinity
of BO (X2Σ+) and binding
energy of BO− (X1Σ+),
Aristotle Papakondylis and Aristides Mavridis, Chem. Phys. Lett.,
341,
382 (2001). (doi: 10.1016/S0009-2614(01)00496-1) [PDF]
Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical
Investigation, A. Papakondylis and A. Mavridis, J. Phys. Chem. A,
105,
7106-7110 (2001). (doi: 10.1021/jp010832z) [PDF]
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? Ioannis S. K. Kerkines, Aristotle
Papakondylis, and Aristides Mavridis, J. Phys. Chem. A106,
4435 (2002). (doi: 10.1021/jp014124p) [PDF]
Ab initio investigation of the ground state properties of PO, PO+
and PO−, A. Metropoulos, A. Papakondylis and A. Mavridis,
J.
Chem. Phys.119, 5981 (2003). (doi: 10.1063/1.1599341) [PDF]
Theoretical investigation of the electronic states of calcium carbide,
CaC, A. Papakondylis and A. Mavridis, J. Phys. Chem. A107, 7650 (2003).
(doi: 10.1021/jp0306444) [PDF]
Carbonyl Boron and Related Systems: An Ab Initio Study of B-X and YBBY (1Σ
g+), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2,
A. Papakondylis, E. Miliordos, and A. Mavridis, J. Phys. Chem. A108, 4335 (2004).
(doi: 10.1021/jp031308q) [PDF]
Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n = 1, 2; Ng = He, Ne, Ar, Kr, Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species, A. Papakondylis, I. S. K. Kerkines, and A. Mavridis, J. Phys. Chem. A, 108, 11127 (2004).i (doi: 10.1021/jp040504) [PDF]
Ab initio Investigation of the Electronic Structure and Bonding of the HC(N2)x+ and HC(CO)x+ cations, x = 1, 2. A. Papakondylis and A. Mavridis, J. Phys. Chem. A, 109, 6549 (2005). (doi: 10.1021/jp0580975) [PDF]
All Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI. E. Miliordos, A. Papakondylis, A. A. Tsekouras, and A. Mavridis, J. Phys. Chem. A,111, 10002 (2007). (doi: 10.1021/jp0745788) [PDF]
Ab initio investigation of the lowest X̃2A'' and Ã2A' potential energy surfaces of the Kr-O2+ cationic system. A. Papakondylis , Chem. Phys. Lett.,484, 165 (2010). (doi: 10.1016/j.cplett.2009.11.044) [PDF]
Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,+,-, Ground and Excited States. C. N. Sakellaris, A. Papakondylis, A. Mavridis , J. Phys. Chem. A,114, 9333 (2010). (doi: 10.1021/jp104764d ) [PDF]
Ab Initio Study of the Ground and Excited States of the Zinc Sulfide Diatomic System, ZnS. A. Papakondylis , Chem. Phys. Lett.,512, 44 (2011). (doi: 10.1016/j.cplett.2011.07.009 ) [PDF]
Xenon Oxides, Sulfides, and Oxysulfides. A Theoretical Ab Initio Investigation. A. Papakondylis , Comp. Theor. Chem.,1015, 15 (2013). (doi: 10.1016/j.comptc.2013.03.030 ) [PDF]
Accurate structural parameters and binding energy of the X̃1A1 state of diazomethane through coupled-cluster calculations. A. Papakondylis and A. Mavridis , Chem. Phys. Lett., 600, 103 (2014). (doi: 10.1016/j.cplett.2014.03.058 ) [PDF].
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. I. Magoulas, A. Papakondylis and A. Mavridis , J. Phys. Chem. A., 118, 3990 (2014). (doi: 10.1021/jp5027288 ) [PDF].
Structural parameters of the ground states of the quasi-stable anions CO−, BF−, and BCl− as obtained by conventional ab initio methods. I. Magoulas, A. Papakondylis and A. Mavridis , Int. J. Quant. Chem., 115, 771 (2015). (doi: 10.1002/qua.24899 ) [PDF].
Theoretical ab initio study of the series of N2X+ cations with X = F, Cl, Br, and I. New insights on the "unusual" N2F+ species. A. Papakondylis , J. Phys. Chem. A, 120, 9660 (2016) (doi: 10.1021/acs.jpca.6b10471 ) [PDF].
The story of the B4H4 molecule told again. A. Papakondylis and A. Mavridis , Comp. Theor. Chem., 1115, 217 (2017) (doi: 10.1016/j.comptc.2017.06.022 ) [PDF].
Accurate ab initio investigation of the ground and some low-lying electronic states of boron monoiodide, BI, and its ions BI+ and BI−. M.-P. Kitsaras and A. Papakondylis , Chem. Phys. Lett., 692, 367-373 (2018) (doi: 10.1016/j.cplett.2017.12.036 ) [PDF]
Electronic structure and bonding of the fastidious species CN2 and CP2. A first principles study. A. Papakondylis, A. Mavridis , J. Phys. Chem. A, 123, 10290-10302 (2019) (doi: 10.1021/acs.jpca.9b09084 ) [PDF]