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
    Int. 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)NH_4-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, Jr
    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. 573, 48-55 (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
    Int. J. Eng. Res. 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
    Int. J. Eng. Res. 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 (4 pages) (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, 1711-1723 (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 (14 pages) (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, 1837-1846 (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, 359-369 (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
    ChemistrySelect 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
    ChemistrySelect 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 (9 pages) (2019)
    [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 (13 pages) (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 Jr.
    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
    Int. J. Quantum Chem. 120, e26181 (16 pages) (2020)
    [PDF] [DOI: 10.1002/qua.26181] [Supporting Information]
    
    
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, 5876-5883 (2020)
    [PDF] [DOI: 10.1021/jacs.0c01290] [Supporting information: Crystallographic information, pdf]
    
    
64. Quadruple Bonding in the Ground and Low-Lying Excited States of the Diatomic Molecules TcN, RuC, RhB, and PdBe
    D. Tzeli and I. N. Karapetsas
    J. Phys. Chem. A 124, 6667-6681 (2020)
    [PDF] [DOI: 10.1021/acs.jpca.0c03208] [Supporting Information]
    
    
65. Aromaticity and Chemical Bonding of Chalcogen-bonded capsules featuring enhanced magnetic anisotropy
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, F.-U. Rahman, P. Ballester, J. Rebek, Jr., Y. Yu
    ChemPhysChem 21, 2187-2195 (2020)
    [PDF] [DOI: 10.1002/cphc.202000654] [Supporting Information]
    
    
66. Reactivity and mechanism of photo- and electrocatalytic hydrogen evolution by a diimine copper(I) complex
    M. Drosou, F. Kamatsos, G. Ioannidis, A. Zarkadoulas, C. Mitsopoulou, C. Papatriantafyllopoulou, D. Tzeli
    Catalysts 10, 1302 (13 pages) (2020)
    [PDF] [DOI: 10.3390/catal10111302] [Supporting information]
    
    
67. N,N- and N,O-6-membered Ring peri-Annelation in Naphthalene. Is it a Heteroring or merely a peri-Heterobridge?
    D. Tzeli, P. G. Tsoungas
    ChemistrySelect 6, 951-961 (2021)
    [DOI: 10.1002/slct.202004237] [PDF]
    
    
68. Quadruple chemical bonding in the diatomic anions TcN^-, RuC^-, RhB^-, and PdBe^-
    D. Tzeli
    J. Comput. Chem. 42, 1126-1137 (2021)
    [DOI: 10.1002/jcc.26527] [PDF]
    
    
69. The role of electric field, peripheral chains, and magnetic effects on significant ¹H upfield shifts of the encapsulated molecules in chalcogen-bonded capsules
    D. Tzeli, I. D. Petsalakis, G. Theodorakopoulos, F.-U. Rahman, Y. Yu, J. Rebek, Jr.
    Phys. Chem. Chem. Phys. 23, 19647-19658 (2021)
    [DOI: 10.1039/D1CP02277F] [PDF]
    
    
70. Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents
    E. Chontzopoulou, C. Papaemmanouil, M. V. Chatziathanasiadou, D. Kolokouris, S. Kiriakidi, A. Konstantinidi, I. Gerogianni, T. Tselios, I. K. Kostakis, E. D. Chrysina, D. Hadjipavlou-Litina, D. Tzeli, A. G. Tzakos, T. Mavromoustakos
    J. Biomol. Struct. Dyn. 40, 12608-12620 (2022)
    [DOI: 10.1080/07391102.2021.1973565] [PDF]
    
    
71. Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH₃)₄]^q, q = -2, -1, +2, +3
    D. Tzeli, S. Raugei, S. S. Xantheas
    J. Chem. Theory Comput. 17, 6080-6091 (2021)
    [DOI: 10.1021/acs.jctc.1c00485] [PDF]
    
    
72. The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes
    C. Mejuto-Zaera, D. Tzeli, D. Williams-Young, N. M. Tubman, M. Matoušek, J. Brabec, L. Veis, S. S. Xantheas, W. A. de Jong
    J. Chem. Theory Comput. 18, 687-702 (2022)
    [DOI: 10.1021/acs.jctc.1c00830] [PDF]
    
    
73. The molybdenum-sulfur bond: Electronic structure of low-lying states of MoS
    D. Tzeli, I. Karapetsas, D. M. Merriles, J. C. Ewigleben, M. D. Morse
    J. Phys. Chem. A 126, 1168-1181 (2022)
    [DOI: 10.1021/acs.jpca.1c10672] [PDF]
    
    
74. Losartan interactions with 2-hydroxypropyl-β-CD
    V. Palli, G. Leonis, N. Zoupanou, N. Georgiou, M. Chountoulesi, N. Naziris, D. Tzeli, C. Demetzos, G. Valsami, K. D. Marousis, G. A Spyroulias, T. Mavromoustakos
    Molecules 27, 2421 (2022)
    [DOI: 10.3390/molecules27082421] [PDF]
    
    
75. Progress in electronic-structure based computational methods: From small molecules to large molecular systems of biological significance
    L. Bytautas, D. J. Klein, D. Tzeli, M. Ferrer, J. Elguero, I. Alkorta, J. M. Oliva-Enrich
    Front. Comp. Chem. 6, 235-284 (2022)
    [DOI: 10.2174/9789815036848122060008] [PDF]
    
    
76. Conformational properties of new thiosemicarbazone and thiocarbohydrazone derivatives and their possible targets
    N. Georgiou, A. Katsogiannou, D. Skourtis, H. Iatrou, D. Tzeli, S. Vassiliou, U. Javornik, J. Plavec, T. Mavromoustakos
    Molecules 27, 2537 (2022)
    [DOI: 10.3390/molecules27082537] [PDF]
    
    
77. 3-input AND molecular logic gate with enhanced fluorescence output: The key atom for the accurate prediction of the spectra
    C. E. Tzeliou, D. Tzeli
    J. Chem. Inf. Model. 62, 6436-6448 (2022)
    [DOI: 10.1021/acs.jcim.2c00257] [PDF]
    
    
78. Review on the QM/MM Methodologies and Their Application to Metalloproteins
    C. E. Tzeliou, M. A. Mermigki, D. Tzeli
    Molecules 27, 2660 (2022)
    [DOI: 10.3390/molecules27092660] [PDF]
    
    
79. A DFT study towards the amide cis-trans isomerization process of the myc-max inhibitor mycro 3 and its photophysical properties. Synthesis and NMR studies of the trans-conformation
    D. Mamalis, A. Panagiotopoulou, E. A. Couladouros, D. Tzeli, V. P. Vidali
    ChemistrySelect 7, e20220163 (2022)
    [DOI: 10.1002/slct.202201639] [PDF]
    
    
80. Breaking Covalent Bonds in the Context of the Many-Body Expansion (MBE): I. The purported "first row anomaly" in XH_n (X = C, Si, Ge, Sn; n = 1-4)
    D. Tzeli, S. S. Xantheas
    J. Chem. Phys. 156, 244303 (2022)
    [DOI: 10.1063/5.0095329] [PDF]
    
    
81. Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives
    N. Georgiou, A. Cheilari, D. Karta, E. Chontzopoulou, J. Plavec, D. Tzeli, S. Vassiliou, T. Mavromoustakos
    Molecules 27, 4548 (2022)
    [DOI: 10.3390/molecules27144548] [PDF]
    
    
82. Analysis of chemical bonding of the ground and low-lying states of Mo₂ and of Mo₂Cl_x complexes, x = 2-10
    T. Depastas, A. Androutsopoulos, D. Tzeli
    J. Chem. Phys. 157, 054302 (2022)
    [DOI: 10.1063/5.0091907] [PDF]
    
    
83. The Many-Body Expansion for Metals I: The Alkaline Earth metals Be, Mg, and Ca
    J. Mato, D. Tzeli, S. S. Xantheas
    J. Chem. Phys. 157, 084313 (2022)
    [DOI: 10.1063/5.0094598] [PDF]
    
    
84. Comparative interaction studies of quercetin with 2-hydroxyl-propyl-cycodextrin and 2,6-methylated-cyclodextrin
    V. Vakali, M. Papadourakis, N. Georgiou, N. Zoupanou, D. Diamantis, U. Javornik, P. Papakyriakopoulou, J. Plavec, G. Valsami, A. Tzakos, D. Tzeli, Z. Cournia, T. Mauromoustakos
    Molecules 27, 5490 (2022)
    [DOI: 10.3390/molecules27175490] [PDF]
    
    
85. Self Cycloaddition of o-Naphthoquinone nitrosomethide to (±) Spiro{naphthalene (naphthopyranofurazan)}-one oxide. An Insight into its Formation
    D. Tzeli, I. E. Gerontitis, I. D. Petsalakis, P. G. Tsoungas, G. Varvounis
    ChemPlusChem 87, e202200313 (2022)
    [DOI: 10.1002/cplu.202200313] [PDF]
    
    
86. Structure assignment, conformational properties and discovery of potential targets of the Ugi cinnamic adduct NGI25
    N. Georgiou, N. Gouleni, E. Chontzopoulou, G. S. Skoufas, A. Gkionis, D. Tzeli, S. Vassiliou, T. Mavromoustakos
    J. Biomol. Struct. Dyn. 41, 1253-1266 (2023)
    [DOI: 10.1080/07391102.2021.2017356] [PDF]
    
    
87. Evaluation of Crocin as green corrosion inhibitor for aluminum in NaCl solution
    P. Pantazopoulou, S. Kalogeropoulou, S. Theohari, E. Papamichalis, D. Tzeli
    Chem. Eng. Commun. 210, 1756 (2023)
    [DOI: 10.1080/00986445.2022.2147834] [PDF]
    
    
88. Magnetic anisotropy and structural flexibility in the field-induced single ion magnets [Co{(OPPh₂)(EPPh₂₎N}₂], E = S, Se, explored by experimental and computational methods
    E. Ferentinos, D. Tzeli, S. Sottini, E. J. J. Groenen, M. Ozerov, G. Poneti, K. Kaniewska-Laskowska, J. Krzystek, P. Kyritsis
    Dalton Transactions 52, 2036-2050 (2023)
    [DOI: 10.1039/d2dt03335f] [PDF]
    
    
89. Thiocarbohydrazone and chalcone-derived 3,4-dihydropyrimidine-thione as lipid peroxidation and soybean lipoxygenase inhibitors
    N. Georgiou, E. Chontzopoulou, A. Cheilari, A. Katsogiannou, D. Karta, K. Vavougyiou, D. Hadjipavlou-Litina, U. Javornik, J. Plavec, D. Tzeli, S. Vassiliou, T. Mavromoustakos
    ACS Omega 8, 11966-11977 (2023)
    [DOI: 10.1021/acsomega.2c07625] [PDF]
    
    
90. An Efficient Light-mediated Protocol for the Direct Amide Bond Formation via a Novel Carboxylic Acid Photoactivation Mode by Pyridine-CBr₄
    O. G. Mountanea, D. Psathopoulou, C. Mantzourani, M. G. Kokotou, E. A. Routsi, D. Tzeli, C. G. Kokotos, G. Kokotos
    Chem. Eur. J. 2023, e202300556 (2023)
    [DOI: 10.1002/chem.202300556] [PDF]
    
    
91. Metallocene-naphthalimide derivatives: The effect of geometry, DFT methodology, and transition metals on absorption spectra
    C.E. Tzeliou, D. Tzeli
    Molecules 28, 3565 (2023)
    [DOI: 10.3390/molecules28083565] [PDF]
    
    
92. Many-Body Expansion for Light Nuclear Systems
    T. Depastas, G. A. Souliotis, D. Tzeli, S. S. Xantheas
    Phys. Rev. C. 107, 044004 (2023)
    [DOI: 10.1103/PhysRevC.107.044004] [PDF]
    
    
93. Photoswitchable Molecular Units with Tunable Non-Linear Optical Activity: A Theoretical Investigation
    A. Avramopoulos, H. Reis, D. Tzeli, R. Zalesny, M. G. Papadopoulos
    Molecules 28, 5646 (2023)
    [DOI: 10.3390/molecules28155646] [PDF]
    
    
94. Microwave assisted, copper-catalyzed domino O-H/C-H arylation reaction towards the synthesis of oxygen-doped polyaromatic molecules
    E. Kaplanai, E. Tonis, M. Drymona, Y. Zagranyarski, D. Tzeli, G. C. Vougioukalakis
    J. Org. Chem. 88, 11552 (2023)
    [DOI: 10.1021/acs.joc.3c00830] [PDF]
    
    
95. Computational and Spectroscopic analysis of the Quercetin encapsulation in (2HP-β-CD)₂ and (2,6Me-β-CD)₂ complexes
    G. Leonis, V. Vakali, N. Zoupanou, N. Georgiou, D. A. Diamantis, A. G. Tzakos, T. Mauromoustakos, D. Tzeli
    J. Mol. Struct. 1294, 136430 (2023)
    [DOI: 10.1016/j.molstruc.2023.136430] [PDF]
    
    
96. Electronic structure of low-lying states of triatomic MoS₂ molecule. The building block of 2D MoS₂
    M. A. Mermigki, I. Karapetsas, D. Tzeli
    Chem. Phys. Chem. 24, e202300365 (2023)
    [DOI: 10.1002/cphc.202300365] [PDF]
    
    
97. Hydration structure and dynamics, ultraviolet-visible and fluorescence spectra of caffeine in ambient liquid water. A combined classical molecular dynamics and quantum chemical study
    I. Skarmoutsos, D. Tzeli, I. D. Petsalakis
    J. Mol. Liquids 391, 123220 (2023)
    [DOI: 10.1016/j.molliq.123.123220] [PDF]
    
    
98. Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB
    C. Demetriou, C. E. Tzeliou, A. Androutsopoulos, D. Tzeli
    Molecules 28, 8016 (2023)
    [DOI: 10.3390/molecules28248016] [PDF]
    
    
99. Molecular logic gates based on Ferrocene-Containing Compounds
    C. E. Tzeliou, K.-P. Zois, D. Tzeli
    Inorganics 12, 106 (2024)
    [DOI: 10.3390/inorganics12040106] [PDF]
    
    
100. Computational and Spectroscopic Studies on the Formation of Halogen-Bonded Complexes Between Tertiary Amines and CBr₄ and Application in the Light-mediated Amino Acid Coupling
     E. A. Routsi, C. Mantzourani, M. Rrapi, O. G. Mountanea, M. G. Kokotou, D. Tzeli, C. G. Kokotos, G. Kokotos
     ChemPlusChem 89, e202400019 (2024)
     [DOI: 10.1002/cplu.202400019] [PDF]
     
     
101. N-Heterocyclic Carbenes as Bridgehead Donors in Metal Pincer Complexes
     F. He, K.-P. Zois, D. Tzeli, A. A. Danopoulos, P. Braunstein
     Coord. Chem. Rev. 514, 215757 (2024)
     [DOI: 10.1016/j.ccr.2024.215757] [PDF]
     
     
102. Synthesis of thiazolidin-4-ones derivatives, 2D-NMR spectra, theoretical isomerization reaction paths and discovery of potential biological targets
     N. Georgiou, D. Karta, F. Merzel, D. Tzeli, S. Vassiliou, T. Mavromoustakos
     Molecules 29, 2458 (2024)
     [DOI: 10.3390/molecules29112458] [PDF]
     
     
103. Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC
     A. Androutsopoulos, D. Tzeli, K. Tomchak, M. D. Morse
     J. Chem. Phys. 160, 234304 (2024)
     [DOI: 10.1063/5.0211422] [PDF]
     
     
104. Density functional theory and enzyme studies support interactions between angiotensin receptor blockers and angiotensin converting enzyme-2: Relevance to coronavirus 2019
     V. Apostolopoulos, N. Georgiou, D. Tzeli, T. Mavromoustakos, G. J. Moore, K. Kelaidonis, M.-T. Matsoukas, S. Tsiodras, J. Swiderski, L. K. Gadanec, A. Zulli, C. T. Chasapis, J. M. Matsoukas
     Bioorg. Chem. 150, 107602 (2024)
     [DOI: 10.1016/j.bioorg.2024.107602] [PDF]
     
     
105. Docking, MD Simulations, and DFT Calculations: Assessing W254's Function and Sartan Binding in Furin
     N. Georgiou, T. Mavromoustakos, D. Tzeli
     Curr. Issues Mol. Biol. 46, 8226 (2024)
     [DOI: 10.3390/cimb46080486] [PDF]
     
     
106. Copper-catalyzed α-alkylation of aryl acetonitriles with benzyl alcohol
     M. Danopoulou, L. P. Zorba, A. Karantoni, D. Tzeli, G. C. Vougioukalakis
     J. Org. Chem. 89, 14242 (2024)
     [DOI: 10.1021/acs.joc.4c01662] [PDF]
     
     
107. Electron Donor-Acceptor Complex-Assisted Photochemical Conversion of O-2-Nitrobenzyl Protected Hydroxamates to Amides
     O. G. Mountanea, E. A. Routsi, D. Tzeli, C. G. Kokotos, G. Kokotos
     Chem. Eur. J. 2024, e202402984 (2024)
     [DOI: 10.1002/chem.202402984] [PDF]
     
     
108. Exploring Hypertension: The Role of AT1 Receptors, Sartans, and Lipid Bilayers
     N. Georgiou, E. Chontzopoulou, E. A. Routsi, I. G. Stavrakaki, E. Petsas, N. Zoupanou, M. G. Kakava, D. Tzeli, T. Mavromoustakos, S. Kiriakidi
     ACS Omega 9, 44876 (2024)
     [DOI: 10.1021/acsomega.4c06351] [PDF]
     
     
109. Thermoluminescence characteristics of BeO doped with Si, Mg, and Cr: Density Functional Theory calculations and One Trap - One Recombination Center model simulations
     E. Tsoutsoumanos, D. Tzeli, A. Avramopoulos, N. Laskaris, P.G. Konstantinidis, E. Travlou, N. Korakis, N. Lathiotakis, G. Kitis, G.S. Polymeris, T. Karakasidis
     Physica B: Condens. Matter 697, 416700 (2024)
     [DOI: 10.1016/j.physb.2024.416700] [PDF]
     
     
110. The importance of electron correlation on the geometry and electronic structure of [2Fe-2S] systems: A benchmark study of the [Fe₂S₂(SCH₃)₄]^2-,3-,4- [Fe₂S₂(SCys)₄]^2-, [Fe₂S₂(S-p-tol)₄]^2-, and [Fe₂S₂(S-o-xyl)₄]^2- complexes
     D. Tzeli, M. Matoušek, J. Brabec, K. Pernal, P. Golub, L. Veis, S. Raugei, S. S. Xantheas
     J. Chem. Theory Comput. 20, xxx (2024)
     [DOI: 10.1021/acs.jcts.4c00781] [PDF]