Demeter Tzeli: Publications

  1. 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, 277-287 (1997)
    [PDF] [DOI: 10.1016/S0166-1280(97)00146-2]
  2. On the Electronic Structure of NLi2 and PLi2. Ground and Low-Lying Excited States
    D. Tzeli, A. Papakondylis and A. Mavridis
    J. Phys. Chem. A 102, 2223-2230 (1998)
    [PDF] [DOI: 10.1021/jp972998z]
  3. The electronic structure of ScAl+. Ground and Low-Lying excited states
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 104, 6861-6870, (2000)
    [PDF] [DOI: 10.1021/jp000894+]
  4. A first principles study of the acetylene--water interaction
    D. Tzeli, A. Mavridis, and S. S. Xantheas
    J. Chem. Phys. 112, 6178-6189 (2000)
    [PDF] [DOI: 10.1063/1.481268]
  5. First principles investigation of Boron and Aluminum Carbides, BC, AlC and their Anions, BC- and AlC-. 1
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 105, 1175-1184 (2001)
    [PDF] [DOI: 10.1021/jp003258k]
  6. Accurate Theoretical Study of the Excited States of Boron and Aluminum Carbides, BC, AlC. 2
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 105, 7672-7685 (2001)
    [PDF] [DOI: 10.1021/jp010459v]
  7. A molecular level study of the aqueous microsolvation of acetylene
    D. Tzeli, A. Mavridis and S. S. Xantheas
    Chem. Phys. Lett. 340, 538-546 (2001)
    [PDF] [DOI: 10.1016/S0009-2614(01)00444-4]
  8. Theoretical investigation of iron carbide, FeC
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 116, 4901-4921 (2002)
    [PDF] [DOI: 10.1063/1.1450548]
  9. First principles Examination of the Acetylene-Water clusters, HCCH-(H2O)x, x = 2, 3, and 4
    D. Tzeli, A. Mavridis and S. S. Xantheas
    J. Phys. Chem. A 106, 11327-11337 (2002)
    [PDF] [DOI: 10.1021/jp021191q] [Supporting information]
  10. On the dipole moment of the ground state X 3Δ of iron carbide, FeC
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 118, 4984-4986 (2003)
    [PDF] [DOI: 10.1063/1.1545680]
  11. On the ground state of the titanium phospide, TiP. A theoretical investigation
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 121, 2646 (2004)
    [PDF] [DOI: 10.1063/1.1768159]
  12. The dipole moments of the excited states of FeC
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 122, 056101 (2 pages) (2005)
    [PDF] [DOI: 10.1063/1.1834564]
  13. The CH (X2Π, a4Σ-)...OH2 and CH2 (X̃3B1, ã1A1)...OH2 interactions. A first principles investigation.
    D. Tzeli and A. Mavridis
    Inter. J. Quantum Chem. 104, 497-511 (2005)
    [PDF] [DOI: 10.1002/qua.20637]
  14. First Principles investigation of the iron carbide cation, FeC+
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 109, 9249-9258 (2005)
    [PDF] [DOI: 10.1021/jp040765j]
  15. Ab initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB2
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 109 10663-10674 (2005)
    [PDF] [DOI: 10.1021/jp058172b]
  16. The electronic structure of cobalt carbide, CoC
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 110, 8952-8962 (2006)
    [PDF] [DOI: 10.1021/jp062357g]
  17. Theoretical Investigation on the Electronic and Geometric Structure of GaN2+ and GaN4+
    D. Tzeli, I. D. Petsalakis, and G. Theodorakopoulos
    J. Phys. Chem. A 111, 8892-8902 (2007)
    [PDF] [DOI: 10.1021/jp074313t] [Supporting information]
  18. Theoretical investigation of the ground and low-lying excited states of Nickel Carbide, NiC
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 126, 194304 (12 pages) (2007)
    [PDF] [DOI: 10.1063/1.2723114]
  19. Theoretical study of adsorption of gallium and gallium nitrides on Si(111)
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos
    Chem. Phys. Lett. 448, 88-92 (2007)
    [PDF] [DOI: 10.1016/j.cplett.2007.09.060]
  20. Electronic structure and bonding of the 3d-transition metal borides, MB, M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 128 034309 (14 pages) (2008)
    [PDF] [DOI: 10.1063/1.2821104]
  21. The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems
    D. Tzeli and A. A. Tsekouras
    J. Chem. Phys. 128, 144103 (7 pages) (2008)
    [PDF] [DOI: 10.1063/1.2883997]
  22. Structure and energetics of InN and GaN dimers
    L. Simova, D. Tzeli, M. Urban, I. Cernusak, G. Theodorakopoulos, I. Petsalakis
    Chem. Phys. 349, 98-108 (2008)
    [PDF] [DOI: 10.1016/j.chemphys.2008.02.051]
  23. Theoretical study on the electronic states of NaLi
    I. D. Petsalakis, D. Tzeli, and G. Theodorakopoulos
    J. Chem. Phys. 129, 054306 (11 pages) (2008)
    [PDF] [DOI: 10.1063/1.2956510] [Supplementary information intro, Supplementary information]
  24. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)
    D. Tzeli, G. Theodorakopoulos, and I. D. Petsalakis
    in S. Wilson et al. (eds.) Frontiers in Quantum Systems in Chemistry and Physics [Progr. Theor. Chem. Phys. 18] 341-350 (2008)
    [PDF] [DOI: 10.1007/978-1-4020-8707-3_15]
  25. Theoretical Study of Gallium Nitride Molecules, GaN2 and GaN4
    D. Tzeli, G. Theodorakopoulos, and I. D. Petsalakis
    J. Phys. Chem. A 112, 8858-8867 (2008)
    [PDF] [DOI: 10.1021/jp8019396] [Electronic Supporting Information]
  26. First principles study of the electronic structure and bonding of Mn2
    D. Tzeli, U. Miranda, I. G. Kaplan, and A. Mavridis
    J. Chem. Phys. 129, 154310 (2008)
    [PDF] [DOI: 10.1063/1.2993750]
  27. Theoretical study of adsorption of group IIIA nitrides on Si(111)
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    J. Phys. Chem. C 113, 5563-5567 (2009)
    [PDF] [DOI: 10.1021/jp810838s]
  28. Theoretical study of adsorption and diffusion of group IIIA metals on Si(111)
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    J. Phys. Chem. C 113, 13924-13932 (2009)
    [PDF] [DOI: 10.1021/jp903389r] [Supporting information]
  29. Theoretical investigation of the ground and low-lying excited states of gallium and indium silicides, GaSi and InSi
    D. Tzeli, I. D. Petsalakis, and G. Theodorakopoulos
    J. Chem. Phys. 131, 234301 (9 pages) (2009)
    [PDF] [DOI: 10.1063/1.3271244]
  30. Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC-
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 132, 194312 (4 pages) (2010)
    [PDF] [DOI: 10.1063/1.3429612]
  31. Mind the Basis Set Superposition Error
    D. Tzeli and A. A. Tsekouras
    Chem. Phys. Lett. 496, 42-45 (2010)
    [PDF] [DOI: 10.1016/j.cplett.2010.07.053]
  32. Theoretical investigation of the complexation of crown ethers and crown ethers of fulleropyrrolidine with (CH3)NH4-x+, x = 0-4
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    Phys. Chem. Chem. Phys. 13, 954-965 (2011)
    [PDF] [DOI: 10.1039/C0CP00180E] [Supporting Material]
  33. Theoretical study on the electronic structure and the absorption spectra of complexes of C60 and C59N with π-extended derivatives of tetrathiafulvalene
    I. D. Petsalakis, D. Tzeli, I. S. K. Kerkines and G. Theodorakopoulos
    Comp. Theor. Chem. 965, 168-175 (2011)
    [PDF] [DOI: 10.1016/j.comptc.2011.01.041] [Supplementary Material]
  34. Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a π-extended TTF derivative
    D. Tzeli, I. D. Petsalakis, and G. Theodorakopoulos
    Phys. Chem. Chem. Phys. 13, 11965-11975 (2011)
    [PDF] [DOI: 10.1039/C0CP02665D] [Supporting Information]
  35. Computational Insight into the Electronic Structure and Absorption Spectra of Lithium Complexes of N-confused Tetraphenylporphyrin
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    J. Phys. Chem. A 115 11749-11760 (2011)
    [PDF] [DOI: 10.1021/jp204298q] [Electronic Supporting Information]
  36. Theoretical study of hydrogen bonding in homodimers and heterodimers of amide, boronic acid and carboxylic acid, free and in encapsulation complexes
    D. Tzeli, G. Theodorakopoulos, I. D. Petsalakis, D. Ajami, and J. Rebek
    J. Am. Chem. Soc. 133 16977-16985 (2011)
    [PDF] [DOI: 10.1021/ja206555d] [Electronic Supporting Information]
  37. A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations
    D. Tzeli, I. D. Petsalakis, and G. Theodorakopoulos
    in P.E. Hoggan et al. (eds.), Advances in the Theory of Quantum Systems in Chemistry and Physics [Progr. Theor. Chem. Phys. 22] 599-610 (2011)
    [PDF] [DOI: 10.1007/978-94-007-2076-3_31]
  38. Conformations and Fluorescence of Encapsulated Stilbene
    D. Tzeli, G. Theodorakopoulos, I. D. Petsalakis, D. Ajami, and J. Rebek
    J. Am. Chem. Soc. 134, 4346-4354 (2012)
    [PDF] [DOI: 10.1021/ja211164b] [Electronic Supporting Information]
  39. Encapsulated hydrogen-bonded dimers of amide and carboxylic acid
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, D. Ajami, W. Jiang, J. Rebek Jr
    Chem. Phys. Lett. 548, 55-59 (2012)
    [PDF] [DOI: 10.1016/j.cplett.2012.08.024]
  40. Theoretical study of free and encapsulated carboxylic acid and amide dimers
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, D. Ajami and J. Rebek, Jr.
    Int. J. Quantum Chem. 113, 734-739 (2013)
    [PDF] [DOI: 10.1002/qua.24062]
  41. Compression in encapsulated carboxylic acid homodimers
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos
    Chem. Phys. Lett. (2013)
    [PDF] [DOI: 10.1016/j.cplett.2013.04.043]
  42. Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos
    Comp. Theor. Chem. 1020, 38-50 (2013)
    [PDF] [DOI: 10.1016/j.comptc.2013.07.014]
  43. Structural, Vibrational, Thermodynamic and Frontier Molecular Orbital Studies on (GaN)2 : A DFT and MP2 Approach
    T. Mathavan, G. V. Kumari, M. A. Jothirajan, D. Tzeli, A. M. F. Baniel, S. Umapathy
    Intern. J. Scient. Eng. Research 5, 29-32 (2014)
    [PDF]
  44. A study on thermochemical properties of ZnS Nanomaterial: A computational Approach
    T. Mathavan, A. Varghese, G. Vanitha Kumari, M. A. Jothirajan, A. M. F. Beniel, D. Tzeli, S. Umapathy
    Intern. J. Scient. Eng. Research 5, 33-36 (2014)
    [PDF]
  45. Magnetism in the Interface of Co/CoO
    D. Tzeli, A. Morphis, J. A. Blackman, and K. N. Trohidou
    Eur. Phys. J. Web of Conferences, 75, 03001 (2014)
    [PDF] [DOI: epjconf/20148503001]
  46. β-Nitroso-o-quinone methides: potent intermediates in organic chemistry and biology. The impact of the NO group on their structure and reactivity profile: a theoretical insight
    P. Kozielewicz, P. G. Tsoungas, D. Tzeli, I. D. Petsalakis, M. Zloh
    Struct. Chem. 25, 1711 (2014)
    [PDF] [DOI: 10.1007/s11224-014-0454-y]
  47. The role of the host-guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, D. Ajami, J. Rebek, Jr
    Theor. Chem. Acc. 133, 1503 (2014)
    [PDF] [DOI: 10.1007/s00214-014-1503-8]
  48. Arene-fused 1,2-oxazole N-oxides and derivatives. The impact of the N-O dipole and substitution on their aromatic character and reactivity profile. Can it be a useful structure in synthesis? A theoretical insight
    P. Kozielewicz, D. Tzeli, P. G. Tsoungas, M. Zloh
    Struct. Chem. 25, 1837 (2014)
    [PDF] [DOI: 10.1007/s11224-014-0459-6]
  49. Intramolecular Cyclization of β-Nitroso-o-Quinone Methides. A Theoretical Endoscopy of a Potentially Useful Innate "Reclusive" Reaction
    D. Tzeli, P. G. Tsoungas, I. D. Petsalakis, P. Kozielewicz, M. Zloh
    Tetrahedron 71, 359 (2015)
    [PDF] [DOI: 10.1016/j.tet.2014.11.020]
  50. Reversible encapsulation in a covalent capsule
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, J. Rebek, Jr
    Chem. Phys. Lett. 633, 99-104 (2015)
    [PDF] [DOI: 10.1016/j.cplett.2015.05.018]
  51. Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assemblies
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, J. Rebek, Jr
    Struct. Chem. 26, 1585-1601 (2015)
    [PDF] [DOI: 10.1007/s11224-015-0682-9]
  52. Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture
    A. Divya, T. Mathavan, P. Arunarajeswari, J. Archana, Y. Hayakawa, D. Tzeli, and A. M. F. Benial
    AIP Conf. Proc. 1731, 050145 (2016)
    [PDF] [DOI: 10.1063/1.4947799]
  53. 2, 2'-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents
    D. Tzeli, P. Kozielewicz, M. Zervou, C. Potamitis, K. Kokkotou, B. Rak, A. Petrou, E. Tsolaki, A. Gavalas, A. Geronikaki, I. D. Petsalakis, and P. G. Tsoungas
    Chem. Select 1, 2426-2438 (2016)
    [PDF] [DOI: 10.1002/slct.201600396]
  54. Molecular Logic Gates based on benzo-18-crown-6 ether of styrylquinoline. A theoretical study
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    Phys. Chem. Chem. Phys. 18, 32132-32145 (2016)
    [PDF] [DOI: 10.1039/C6CP06899E]
  55. Intramolecular Single H bonding vs Bifurcation in Tuning the Conformation of 2,2'-Dihydroxybenzophenone and its Derivatives. A DFT Insight
    D. Tzeli, I. D. Petsalakis, P. G. Tsoungas, P. Kozielewicz
    Struct. Chem. 28 925-943 (2017)
    [PDF] [DOI: 10.1007/s11224-016-0895-6]
  56. Time-evolution study of photoinduced charge-transfer in tertiary amine-fluorophore systems
    D. Tzeli, T. Mercouris, G. Theorodakopoulos, I. D. Petsalakis
    Comp. Theor. Chem. 1115, 197-207 (2017)
    [PDF] [DOI: 10.1016/j.comptc.2017.06.019]
  57. Naphthalene Peri-Annelated N,N- and N,O-Heterocycles: The Effect of Heteroatom-Guided Peri-Fusion on Their Structure and Reactivity Profiles-A Theoretical Endoscopy
    D. Tzeli, P. Kozielewicz, M. Zloh, D. Antonow, P. G. Tsoungas, I. D. Petsalakis
    Chem. Select 3, 9743-9752 (2018)
    [PDF] [DOI: 10.1002/slct.201801627]
  58. The activation of carbon dioxide by first row transition metals (Sc-Zn)
    K. Blaziak, D. Tzeli, S. S. Xantheas and E. Uggerud
    Phys. Chem. Chem. Phys. 20 25495-25505 (2018)
    [PDF] [DOI: 10.1039/C8CP04231D]
  59. Physical insights into molecular sensors, molecular logic gates and on photosensitizers in photodynamic therapy
    D. Tzeli and I. D. Petsalakis
    J. Chem. 2019 6793490
    [PDF] [DOI: 10.1155/2019/6793490]
  60. Theoretical study of the photophysical processes of a styryl-bodipy derivative eliciting an AND molecular logic gate response
    D. Tzeli, I. Petsalakis, G. Theodorakopoulos
    Int. J. Quantum Chem. 119, e25958 (2019)
    [PDF] [DOI: 10.1002/qua.25958]
  61. Theoretical investigation on the binding of alkyl halides and cyclohexyl halides in water-soluble cavitands
    I. D. Petsalakis, D. Tzeli, G. Theodorakopoulos, J. Rebek
    Chem. Phys. Lett. 728, 174-180 (2019)
    [PDF] [DOI: 10.1016/j.cplett.2019.05.007] [Supplementary information]
  62. The solvent effect on a styryl-bodipy derivative functioning as an AND molecular logic gate
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos
    Inter. J. Quantum Chem. 120, e26181 (2020)
    [PDF] [DOI: 10.1002/qua.26181]
  63. Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces
    F.-Ur Rahman, D. Tzeli, I. Petsalakis, G. Theodorakopoulos, P. Ballester, J. Rebek, Jr., Y. Yu
    J. Am. Chem. Soc. 135 (2020)
    [PDF] [DOI: 10.1021/jacs.0c01290]
Return to: Faculty publications, Tzeli profile